Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67034/Gau-8235.inp -scrdir=/home/scan-user-1/run/67034/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3018380.cx1b/rwf -------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=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=10,42=100,44=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=10,42=100,44=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_ts(berny)_IRC forward & backward_ahl10 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97741 -1.20598 -0.25664 C -1.41243 0.00041 0.27758 H -1.30128 -2.12533 0.19906 H -0.82333 -1.27823 -1.31731 C -0.97668 1.2064 -0.25694 H -1.80426 0.00065 1.27954 H -0.82245 1.27797 -1.31762 H -1.30013 2.12617 0.19812 C 0.97669 -1.20641 0.25662 C 1.41264 -0.00026 -0.27757 H 1.30037 -2.1259 -0.19896 H 0.82232 -1.27858 1.31728 C 0.97715 1.20591 0.25691 H 1.80496 -0.00018 -1.27933 H 0.82248 1.27768 1.31754 H 1.30153 2.12543 -0.19804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977406 -1.205981 -0.256636 2 6 0 -1.412433 0.000406 0.277579 3 1 0 -1.301279 -2.125333 0.199057 4 1 0 -0.823327 -1.278232 -1.317306 5 6 0 -0.976681 1.206395 -0.256939 6 1 0 -1.804257 0.000653 1.279537 7 1 0 -0.822451 1.277967 -1.317619 8 1 0 -1.300133 2.126174 0.198122 9 6 0 0.976694 -1.206413 0.256616 10 6 0 1.412638 -0.000260 -0.277573 11 1 0 1.300374 -2.125901 -0.198956 12 1 0 0.822321 -1.278577 1.317279 13 6 0 0.977152 1.205907 0.256907 14 1 0 1.804958 -0.000182 -1.279331 15 1 0 0.822477 1.277679 1.317540 16 1 0 1.301534 2.125431 -0.198041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.075992 2.130091 0.000000 4 H 1.074235 2.127350 1.801492 0.000000 5 C 2.412376 1.389244 3.378418 2.705784 0.000000 6 H 2.121197 1.075847 2.437261 3.056365 2.121192 7 H 2.705493 2.127181 3.756599 2.556199 1.074221 8 H 3.378493 2.130215 4.251507 3.756840 1.075962 9 C 2.020380 2.676711 2.457008 2.392167 3.146594 10 C 2.677034 2.879101 3.479721 2.777372 2.676805 11 H 2.457206 3.479596 2.631922 2.545458 4.036402 12 H 2.391965 2.776851 2.545013 3.106315 3.448138 13 C 3.146622 2.676523 4.036305 3.448307 2.020273 14 H 3.200220 3.574293 4.043588 2.922796 3.199786 15 H 3.447633 2.776287 4.164353 4.022905 2.391869 16 H 4.036745 3.479592 5.000132 4.165658 2.457307 6 7 8 9 10 6 H 0.000000 7 H 3.056255 0.000000 8 H 2.437507 1.801418 0.000000 9 C 3.199541 3.447794 4.036521 0.000000 10 C 3.573934 2.776902 3.479531 1.389320 0.000000 11 H 4.043131 4.164626 5.000045 1.075998 2.130055 12 H 2.921774 4.022919 4.165291 1.074265 2.127468 13 C 3.199163 2.392257 2.456903 2.412320 1.389300 14 H 4.424278 2.922056 4.043000 2.121355 1.075841 15 H 2.920954 3.106421 2.545292 2.705560 2.127394 16 H 4.042754 2.546166 2.631657 3.378375 2.130078 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 3.378347 2.705739 0.000000 14 H 2.437313 3.056510 2.121306 0.000000 15 H 3.756661 2.556256 1.074252 3.056458 0.000000 16 H 4.251332 3.756742 1.075977 2.437387 1.801434 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): 4.5907771 4.0338288 2.4716718 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 231.7611764753 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) = -231.619322411 A.U. after 11 cycles Convg = 0.3163D-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 2.27D-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 7.08D-06. 25 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= 1.55D-14 2.29D-08. Inverted reduced A of dimension 316 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 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50795 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34114 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57356 0.88001 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12135 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45970 1.48849 1.61270 1.62730 1.67690 Alpha virt. eigenvalues -- 1.77728 1.95850 2.00053 2.28246 2.30810 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.438476 0.387645 0.397083 -0.112840 -0.042383 2 C 0.438476 5.303807 -0.044497 -0.049715 0.438405 0.407692 3 H 0.387645 -0.044497 0.471774 -0.024075 0.003386 -0.002380 4 H 0.397083 -0.049715 -0.024075 0.474354 0.000555 0.002274 5 C -0.112840 0.438405 0.003386 0.000555 5.373210 -0.042386 6 H -0.042383 0.407692 -0.002380 0.002274 -0.042386 0.468745 7 H 0.000555 -0.049745 -0.000042 0.001854 0.397083 0.002275 8 H 0.003384 -0.044468 -0.000062 -0.000042 0.387645 -0.002378 9 C 0.093276 -0.055822 -0.010553 -0.021002 -0.018451 0.000218 10 C -0.055771 -0.052650 0.001084 -0.006382 -0.055810 0.000010 11 H -0.010541 0.001085 -0.000292 -0.000564 0.000187 -0.000016 12 H -0.021027 -0.006396 -0.000564 0.000959 0.000461 0.000398 13 C -0.018446 -0.055850 0.000187 0.000460 0.093353 0.000216 14 H 0.000219 0.000009 -0.000016 0.000396 0.000215 0.000004 15 H 0.000461 -0.006402 -0.000011 -0.000005 -0.021039 0.000399 16 H 0.000187 0.001084 0.000000 -0.000011 -0.010542 -0.000016 7 8 9 10 11 12 1 C 0.000555 0.003384 0.093276 -0.055771 -0.010541 -0.021027 2 C -0.049745 -0.044468 -0.055822 -0.052650 0.001085 -0.006396 3 H -0.000042 -0.000062 -0.010553 0.001084 -0.000292 -0.000564 4 H 0.001854 -0.000042 -0.021002 -0.006382 -0.000564 0.000959 5 C 0.397083 0.387645 -0.018451 -0.055810 0.000187 0.000461 6 H 0.002275 -0.002378 0.000218 0.000010 -0.000016 0.000398 7 H 0.474393 -0.024076 0.000461 -0.006387 -0.000011 -0.000005 8 H -0.024076 0.471732 0.000187 0.001084 0.000000 -0.000011 9 C 0.000461 0.000187 5.373177 0.438473 0.387634 0.397089 10 C -0.006387 0.001084 0.438473 5.303718 -0.044503 -0.049699 11 H -0.000011 0.000000 0.387634 -0.044503 0.471809 -0.024079 12 H -0.000005 -0.000011 0.397089 -0.049699 -0.024079 0.474377 13 C -0.021000 -0.010562 -0.112866 0.438402 0.003388 0.000554 14 H 0.000397 -0.000016 -0.042362 0.407701 -0.002379 0.002272 15 H 0.000960 -0.000563 0.000556 -0.049710 -0.000042 0.001853 16 H -0.000562 -0.000292 0.003387 -0.044489 -0.000062 -0.000042 13 14 15 16 1 C -0.018446 0.000219 0.000461 0.000187 2 C -0.055850 0.000009 -0.006402 0.001084 3 H 0.000187 -0.000016 -0.000011 0.000000 4 H 0.000460 0.000396 -0.000005 -0.000011 5 C 0.093353 0.000215 -0.021039 -0.010542 6 H 0.000216 0.000004 0.000399 -0.000016 7 H -0.021000 0.000397 0.000960 -0.000562 8 H -0.010562 -0.000016 -0.000563 -0.000292 9 C -0.112866 -0.042362 0.000556 0.003387 10 C 0.438402 0.407701 -0.049710 -0.044489 11 H 0.003388 -0.002379 -0.000042 -0.000062 12 H 0.000554 0.002272 0.001853 -0.000042 13 C 5.373218 -0.042373 0.397085 0.387639 14 H -0.042373 0.468690 0.002273 -0.002378 15 H 0.397085 0.002273 0.474408 -0.024081 16 H 0.387639 -0.002378 -0.024081 0.471779 Mulliken atomic charges: 1 1 C -0.433415 2 C -0.225015 3 H 0.218417 4 H 0.223858 5 C -0.433432 6 H 0.207329 7 H 0.223848 8 H 0.218438 9 C -0.433402 10 C -0.225072 11 H 0.218386 12 H 0.223860 13 C -0.433405 14 H 0.207349 15 H 0.223857 16 H 0.218399 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 2 C -0.017686 5 C 0.008854 9 C 0.008844 10 C -0.017723 13 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084177 2 C -0.212434 3 H 0.018023 4 H -0.009694 5 C 0.084132 6 H 0.027438 7 H -0.009722 8 H 0.018050 9 C 0.084242 10 C -0.212496 11 H 0.017987 12 H -0.009718 13 C 0.084286 14 H 0.027475 15 H -0.009740 16 H 0.017995 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 2 C -0.184996 3 H 0.000000 4 H 0.000000 5 C 0.092460 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092511 10 C -0.185021 11 H 0.000000 12 H 0.000000 13 C 0.092540 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6426 ZZ= -36.8771 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3218 ZZ= 2.0873 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= 0.0033 ZZZ= -0.0002 XYY= -0.0009 XXY= 0.0028 XXZ= -0.0053 XZZ= -0.0016 YZZ= -0.0024 YYZ= 0.0014 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6267 YYYY= -308.2295 ZZZZ= -86.4919 XXXY= 0.0175 XXXZ= -13.2477 YYYX= 0.0054 YYYZ= 0.0045 ZZZX= -2.6569 ZZZY= 0.0011 XXYY= -111.4810 XXZZ= -73.4620 YYZZ= -68.8230 XXYZ= 0.0004 YYXZ= -4.0266 ZZXY= 0.0002 N-N= 2.317611764753D+02 E-N=-1.001863262142D+03 KE= 2.312268460680D+02 Exact polarizability: 64.165 0.002 70.937 -5.807 0.002 49.759 Approx polarizability: 63.875 0.002 69.186 -7.403 0.002 45.872 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 0.000008639 -0.000003209 -0.000012990 2 6 -0.000030588 -0.000009750 0.000032602 3 1 -0.000005168 -0.000003202 -0.000009146 4 1 -0.000003012 0.000007794 -0.000003520 5 6 0.000035641 0.000000997 -0.000049081 6 1 0.000001145 -0.000002636 0.000007419 7 1 0.000008183 0.000009526 -0.000017567 8 1 -0.000017706 0.000008122 0.000017451 9 6 0.000047141 0.000009932 -0.000019154 10 6 -0.000066877 -0.000031004 0.000073151 11 1 -0.000011220 -0.000013163 0.000015059 12 1 0.000017268 0.000015441 -0.000021478 13 6 0.000020522 0.000003614 0.000007903 14 1 -0.000008213 -0.000003628 -0.000003252 15 1 0.000023847 -0.000011782 -0.000007198 16 1 -0.000019601 0.000022947 -0.000010198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073151 RMS 0.000022731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954631 -1.209474 -0.253416 2 6 0 -1.412430 0.007344 0.277580 3 1 0 -1.301365 -2.124223 0.196891 4 1 0 -0.833872 -1.280629 -1.320108 5 6 0 -0.999453 1.202911 -0.260158 6 1 0 -1.804256 0.003529 1.279538 7 1 0 -0.811920 1.275569 -1.314815 8 1 0 -1.300022 2.127286 0.200300 9 6 0 0.953922 -1.209896 0.253401 10 6 0 1.412642 0.006678 -0.277568 11 1 0 1.300454 -2.124790 -0.196784 12 1 0 0.832875 -1.280979 1.320095 13 6 0 0.999926 1.202413 0.260134 14 1 0 1.804973 0.002691 -1.279322 15 1 0 0.811943 1.275290 1.314727 16 1 0 1.301454 2.126545 -0.200215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404344 0.000000 3 H 1.076925 2.135983 0.000000 4 H 1.075861 2.132184 1.797634 0.000000 5 C 2.412811 1.374443 3.371923 2.705344 0.000000 6 H 2.131476 1.075854 2.439744 3.057592 2.111135 7 H 2.705988 2.122435 3.752785 2.556297 1.073662 8 H 3.385133 2.124327 4.251511 3.760695 1.075562 9 C 1.974699 2.661180 2.434237 2.382676 3.146594 10 C 2.661502 2.879101 3.483057 2.791214 2.692486 11 H 2.434424 3.482923 2.631434 2.555350 4.045638 12 H 2.382484 2.790700 2.554923 3.122294 3.467613 13 C 3.146621 2.692203 4.045547 3.467777 2.065967 14 H 3.183903 3.574304 4.043798 2.934634 3.216213 15 H 3.428398 2.762462 4.155998 4.022908 2.401386 16 H 4.027626 3.476272 5.000139 4.174040 2.480093 6 7 8 9 10 6 H 0.000000 7 H 3.055075 0.000000 8 H 2.435026 1.805337 0.000000 9 C 3.183223 3.428562 4.027390 0.000000 10 C 3.573937 2.763086 3.476188 1.404424 0.000000 11 H 4.043327 4.156268 5.000031 1.076932 2.135947 12 H 2.933610 4.022940 4.173663 1.075891 2.132304 13 C 3.215579 2.401792 2.479664 2.412757 1.374496 14 H 4.424285 2.910259 4.042794 2.131642 1.075849 15 H 2.909143 3.090538 2.535397 2.706053 2.122645 16 H 4.042561 2.536305 2.632126 3.385024 2.124190 11 12 13 14 15 11 H 0.000000 12 H 1.797656 0.000000 13 C 3.371850 2.705303 0.000000 14 H 2.439796 3.057737 2.111246 0.000000 15 H 3.752846 2.556361 1.073692 3.055275 0.000000 16 H 4.251337 3.760603 1.075574 2.434904 1.805355 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): 4.5906787 4.0329960 2.4713429 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 231.7599239859 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) = -231.620545701 A.U. after 10 cycles Convg = 0.7771D-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= 5.12D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.33D-08. Inverted reduced A of dimension 315 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 0.012691032 -0.002345172 0.001529944 2 6 -0.000089955 0.003547227 0.000383623 3 1 -0.000000607 0.000190129 -0.000174994 4 1 -0.000403055 -0.000059267 0.000249286 5 6 -0.012518517 -0.001223677 -0.002243638 6 1 -0.000048778 0.000130833 -0.000007497 7 1 0.000500601 -0.000150339 0.000479475 8 1 -0.000075867 -0.000082031 0.000028362 9 6 -0.012636803 -0.002326594 -0.001562230 10 6 -0.000006109 0.003526063 -0.000278148 11 1 -0.000016278 0.000180058 0.000180858 12 1 0.000417552 -0.000051798 -0.000274026 13 6 0.012573535 -0.001226971 0.002203624 14 1 0.000042324 0.000129585 0.000011930 15 1 -0.000468875 -0.000171179 -0.000505216 16 1 0.000039800 -0.000066866 -0.000021355 ------------------------------------------------------------------- Cartesian Forces: Max 0.012691032 RMS 0.003794381 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931685 -1.213335 -0.250076 2 6 0 -1.412431 0.013853 0.278036 3 1 0 -1.301844 -2.122910 0.194121 4 1 0 -0.841822 -1.282466 -1.321132 5 6 0 -1.022230 1.200242 -0.263563 6 1 0 -1.805860 0.006195 1.279313 7 1 0 -0.800528 1.272977 -1.310711 8 1 0 -1.302563 2.128133 0.201428 9 6 0 0.931036 -1.213764 0.250048 10 6 0 1.412547 0.013174 -0.277981 11 1 0 1.300814 -2.123540 -0.194047 12 1 0 0.840988 -1.282824 1.321097 13 6 0 1.022758 1.199748 0.263521 14 1 0 1.806322 0.005314 -1.279118 15 1 0 0.800894 1.272589 1.310617 16 1 0 1.303663 2.127516 -0.201387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419863 0.000000 3 H 1.077801 2.141267 0.000000 4 H 1.077040 2.136206 1.792752 0.000000 5 C 2.415313 1.361288 3.366155 2.704596 0.000000 6 H 2.142538 1.075825 2.442286 3.058158 2.102448 7 H 2.706270 2.117531 3.748051 2.555798 1.072829 8 H 3.392170 2.118519 4.251049 3.763331 1.075074 9 C 1.928692 2.645688 2.411519 2.369885 3.147455 10 C 2.645850 2.879176 3.486208 2.801611 2.708778 11 H 2.411569 3.486117 2.631445 2.562932 4.055724 12 H 2.369764 2.801293 2.562722 3.132607 3.485447 13 C 3.147475 2.708635 4.055693 3.485566 2.111823 14 H 3.168708 3.575636 4.044807 2.944963 3.234179 15 H 3.408432 2.747625 4.146984 4.019070 2.409783 16 H 4.020005 3.474850 5.001121 4.181497 2.504692 6 7 8 9 10 6 H 0.000000 7 H 3.053466 0.000000 8 H 2.432646 1.808285 0.000000 9 C 3.168325 3.408543 4.019901 0.000000 10 C 3.575382 2.747969 3.474868 1.419875 0.000000 11 H 4.044500 4.147156 5.001070 1.077798 2.141279 12 H 2.944337 4.019092 4.181279 1.077043 2.136198 13 C 3.233803 2.409967 2.504570 2.415292 1.361293 14 H 4.426446 2.898902 4.045187 2.142575 1.075823 15 H 2.898257 3.071792 2.527209 2.706233 2.117520 16 H 4.044948 2.527539 2.637171 3.392167 2.118529 11 12 13 14 15 11 H 0.000000 12 H 1.792736 0.000000 13 C 3.366144 2.704565 0.000000 14 H 2.442322 3.058151 2.102470 0.000000 15 H 3.748016 2.555749 1.072818 3.053457 0.000000 16 H 4.251063 3.763302 1.075082 2.432676 1.808268 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): 4.5883128 4.0306835 2.4695432 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 231.7441458598 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) = -231.623964317 A.U. after 10 cycles Convg = 0.7766D-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= 6.73D-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. 23 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= 2.13D-14 2.31D-08. Inverted reduced A of dimension 314 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 0.022887014 -0.003815136 0.003334608 2 6 -0.000015376 0.005626219 0.000691817 3 1 0.000088475 0.000252249 -0.000251322 4 1 -0.000528765 -0.000131798 0.000223511 5 6 -0.022681398 -0.001867086 -0.003945126 6 1 -0.000164386 0.000213304 -0.000035360 7 1 0.000828164 -0.000254870 0.000675780 8 1 -0.000351309 -0.000018824 -0.000003566 9 6 -0.022877143 -0.003809066 -0.003327587 10 6 -0.000002569 0.005621493 -0.000696292 11 1 -0.000087738 0.000250130 0.000248536 12 1 0.000532720 -0.000133821 -0.000224614 13 6 0.022692734 -0.001869575 0.003942478 14 1 0.000157120 0.000212788 0.000032585 15 1 -0.000825275 -0.000253278 -0.000668724 16 1 0.000347733 -0.000022727 0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887014 RMS 0.006822000 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908599 -1.217008 -0.246431 2 6 0 -1.412370 0.019432 0.278720 3 1 0 -1.300692 -2.121378 0.191767 4 1 0 -0.847089 -1.284110 -1.320846 5 6 0 -1.045174 1.198316 -0.267256 6 1 0 -1.808356 0.008351 1.278903 7 1 0 -0.790275 1.270378 -1.306124 8 1 0 -1.308405 2.128967 0.201325 9 6 0 0.907959 -1.217432 0.246407 10 6 0 1.412472 0.018750 -0.278670 11 1 0 1.299662 -2.122010 -0.191710 12 1 0 0.846292 -1.284487 1.320817 13 6 0 1.045709 1.197814 0.267219 14 1 0 1.808748 0.007463 -1.278734 15 1 0 0.790675 1.270004 1.306042 16 1 0 1.309486 2.128342 -0.201301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434697 0.000000 3 H 1.078721 2.145484 0.000000 4 H 1.078263 2.139480 1.787392 0.000000 5 C 2.419273 1.350070 3.361006 2.704021 0.000000 6 H 2.153535 1.075776 2.444449 3.058298 2.095011 7 H 2.706297 2.112723 3.742754 2.555162 1.072107 8 H 3.399394 2.113512 4.250362 3.765489 1.074695 9 C 1.882226 2.629602 2.387099 2.353916 3.148717 10 C 2.629736 2.879309 3.487509 2.808770 2.726084 11 H 2.387141 3.487434 2.628478 2.566236 4.065530 12 H 2.353819 2.808509 2.566063 3.137820 3.501990 13 C 3.148734 2.725962 4.065504 3.502082 2.158114 14 H 3.154196 3.577906 4.045115 2.953540 3.253628 15 H 3.388649 2.733629 4.137257 4.013266 2.418833 16 H 4.014139 3.476553 5.002764 4.189156 2.532533 6 7 8 9 10 6 H 0.000000 7 H 3.051486 0.000000 8 H 2.430666 1.810535 0.000000 9 C 3.153880 3.388739 4.014061 0.000000 10 C 3.577692 2.733922 3.476577 1.434707 0.000000 11 H 4.044863 4.137397 5.002729 1.078721 2.145493 12 H 2.953022 4.013291 4.188991 1.078265 2.139473 13 C 3.253308 2.418989 2.532437 2.419261 1.350075 14 H 4.430006 2.889745 4.050679 2.153566 1.075774 15 H 2.889199 3.053329 2.522768 2.706274 2.112719 16 H 4.050470 2.523040 2.648672 3.399393 2.113521 11 12 13 14 15 11 H 0.000000 12 H 1.787379 0.000000 13 C 3.361003 2.704008 0.000000 14 H 2.444472 3.058287 2.095027 0.000000 15 H 3.742738 2.555139 1.072104 3.051484 0.000000 16 H 4.250374 3.765474 1.074696 2.430690 1.810523 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): 4.5849547 4.0266294 2.4666612 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 231.7215275178 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) = -231.628954829 A.U. after 11 cycles Convg = 0.3464D-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= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029361647 -0.004493942 0.004751123 2 6 0.000091865 0.006007265 0.001166127 3 1 0.000288131 0.000271769 -0.000263836 4 1 -0.000354526 -0.000148427 0.000299947 5 6 -0.029238617 -0.001576420 -0.005334751 6 1 -0.000316140 0.000202348 -0.000059853 7 1 0.000919314 -0.000291355 0.000777010 8 1 -0.000879386 0.000032362 -0.000124007 9 6 -0.029352851 -0.004486108 -0.004746408 10 6 -0.000106468 0.006005112 -0.001171334 11 1 -0.000288401 0.000271670 0.000262262 12 1 0.000357922 -0.000149994 -0.000299616 13 6 0.029245100 -0.001587637 0.005339198 14 1 0.000310218 0.000201722 0.000057605 15 1 -0.000916375 -0.000289940 -0.000776070 16 1 0.000878565 0.000031575 0.000122605 ------------------------------------------------------------------- Cartesian Forces: Max 0.029361647 RMS 0.008734529 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94276 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885531 -1.220334 -0.242466 2 6 0 -1.412222 0.023905 0.279660 3 1 0 -1.297432 -2.119828 0.189855 4 1 0 -0.849116 -1.285416 -1.319312 5 6 0 -1.068305 1.197160 -0.271304 6 1 0 -1.811828 0.009737 1.278311 7 1 0 -0.781817 1.268080 -1.301392 8 1 0 -1.318789 2.129780 0.199729 9 6 0 0.884897 -1.220751 0.242445 10 6 0 1.412314 0.023221 -0.279614 11 1 0 1.296399 -2.120459 -0.189809 12 1 0 0.848347 -1.285806 1.319289 13 6 0 1.068843 1.196648 0.271270 14 1 0 1.812171 0.008843 -1.278160 15 1 0 0.782241 1.267718 1.301313 16 1 0 1.319866 2.129149 -0.199717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448500 0.000000 3 H 1.079654 2.148682 0.000000 4 H 1.079425 2.141990 1.781801 0.000000 5 C 2.424565 1.341031 3.356720 2.703617 0.000000 6 H 2.164224 1.075728 2.446300 3.058084 2.089045 7 H 2.706342 2.108342 3.737325 2.554446 1.071535 8 H 3.406834 2.109461 4.249673 3.767180 1.074428 9 C 1.835635 2.612912 2.360861 2.334538 3.150433 10 C 2.613026 2.879373 3.486514 2.812040 2.744389 11 H 2.360893 3.486449 2.621469 2.564431 4.074931 12 H 2.334459 2.811822 2.564289 3.137450 3.516910 13 C 3.150446 2.744282 4.074911 3.516982 2.204946 14 H 3.140244 3.581025 4.044247 2.959603 3.274599 15 H 3.369736 2.721491 4.127450 4.005932 2.429531 16 H 4.010566 3.482263 5.005578 4.197288 2.564583 6 7 8 9 10 6 H 0.000000 7 H 3.049462 0.000000 8 H 2.429200 1.812245 0.000000 9 C 3.139975 3.369814 4.010501 0.000000 10 C 3.580838 2.721749 3.482282 1.448510 0.000000 11 H 4.044031 4.127565 5.005545 1.079654 2.148689 12 H 2.959162 4.005963 4.197156 1.079426 2.141985 13 C 3.274318 2.429673 2.564496 2.424559 1.341036 14 H 4.434965 2.883573 4.060227 2.164250 1.075726 15 H 2.883095 3.036503 2.524077 2.706329 2.108339 16 H 4.060047 2.524321 2.668718 3.406836 2.109469 11 12 13 14 15 11 H 0.000000 12 H 1.781789 0.000000 13 C 3.356721 2.703617 0.000000 14 H 2.446314 3.058073 2.089055 0.000000 15 H 3.737318 2.554443 1.071532 3.049460 0.000000 16 H 4.249684 3.767177 1.074429 2.429218 1.812235 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): 4.5807381 4.0204336 2.4626463 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 231.6883190601 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) = -231.634819155 A.U. after 11 cycles Convg = 0.3006D-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 8.78D-06. 24 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= 2.87D-14 2.54D-08. Inverted reduced A of dimension 315 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 0.032020931 -0.004347423 0.005670469 2 6 0.000268972 0.005137660 0.001591616 3 1 0.000571897 0.000261485 -0.000221254 4 1 -0.000001838 -0.000124120 0.000399202 5 6 -0.032434760 -0.000845625 -0.006269628 6 1 -0.000463983 0.000111741 -0.000088281 7 1 0.000771540 -0.000257798 0.000796007 8 1 -0.001561413 0.000067602 -0.000308758 9 6 -0.032013441 -0.004337284 -0.005666180 10 6 -0.000281571 0.005135716 -0.001596637 11 1 -0.000572062 0.000261564 0.000219911 12 1 0.000004853 -0.000125265 -0.000398861 13 6 0.032440144 -0.000859279 0.006273678 14 1 0.000458976 0.000111100 0.000086374 15 1 -0.000769344 -0.000256623 -0.000795365 16 1 0.001561099 0.000066550 0.000307707 ------------------------------------------------------------------- Cartesian Forces: Max 0.032440144 RMS 0.009578664 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25696 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862812 -1.223174 -0.238246 2 6 0 -1.411948 0.027253 0.280821 3 1 0 -1.291825 -2.118391 0.188469 4 1 0 -0.847836 -1.286319 -1.316750 5 6 0 -1.091681 1.196661 -0.275688 6 1 0 -1.816278 0.010104 1.277486 7 1 0 -0.775746 1.266360 -1.296758 8 1 0 -1.334651 2.130524 0.196449 9 6 0 0.862182 -1.223583 0.238227 10 6 0 1.412032 0.026567 -0.280778 11 1 0 1.290790 -2.119020 -0.188434 12 1 0 0.847091 -1.286718 1.316731 13 6 0 1.092223 1.196139 0.275657 14 1 0 1.816582 0.009204 -1.277349 15 1 0 0.776186 1.266007 1.296682 16 1 0 1.335726 2.129882 -0.196444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461009 0.000000 3 H 1.080533 2.150987 0.000000 4 H 1.080455 2.143811 1.776275 0.000000 5 C 2.430922 1.334087 3.353366 2.703416 0.000000 6 H 2.174285 1.075694 2.447753 3.057557 2.084540 7 H 2.706623 2.104495 3.732128 2.553776 1.071101 8 H 3.414510 2.106381 4.249138 3.768498 1.074267 9 C 1.789590 2.595780 2.333003 2.312154 3.152661 10 C 2.595877 2.879281 3.483085 2.811390 2.763643 11 H 2.333028 3.483027 2.609972 2.557383 4.083812 12 H 2.312090 2.811208 2.557267 3.131773 3.530128 13 C 3.152671 2.763548 4.083796 3.530183 2.252425 14 H 3.126922 3.584917 4.041964 2.962948 3.297176 15 H 3.352363 2.711903 4.118125 3.997730 2.442557 16 H 4.009776 3.492642 5.009991 4.206360 2.601824 6 7 8 9 10 6 H 0.000000 7 H 3.047560 0.000000 8 H 2.428330 1.813511 0.000000 9 C 3.126690 3.352433 4.009720 0.000000 10 C 3.584752 2.712135 3.492656 1.461019 0.000000 11 H 4.041777 4.118222 5.009960 1.080533 2.150993 12 H 2.962570 3.997766 4.206254 1.080456 2.143808 13 C 3.296926 2.442689 2.601743 2.430921 1.334090 14 H 4.441267 2.881142 4.074598 2.174308 1.075693 15 H 2.880718 3.022321 2.532496 2.706618 2.104493 16 H 4.074441 2.532721 2.699126 3.414515 2.106388 11 12 13 14 15 11 H 0.000000 12 H 1.776265 0.000000 13 C 3.353370 2.703424 0.000000 14 H 2.447760 3.057545 2.084548 0.000000 15 H 3.732130 2.553788 1.071099 3.047558 0.000000 16 H 4.249147 3.768504 1.074267 2.428344 1.813503 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): 4.5761413 4.0113725 2.4574256 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 231.6423689780 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) = -231.640969438 A.U. after 11 cycles Convg = 0.2396D-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 7.96D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-14 2.39D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 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 0.031424292 -0.003597926 0.005997725 2 6 0.000473516 0.003720228 0.001852142 3 1 0.000841623 0.000223555 -0.000152821 4 1 0.000371890 -0.000075280 0.000465625 5 6 -0.033107057 -0.000147475 -0.006700471 6 1 -0.000582018 -0.000025733 -0.000120656 7 1 0.000469248 -0.000166088 0.000741418 8 1 -0.002271781 0.000072323 -0.000509097 9 6 -0.031417630 -0.003587252 -0.005993774 10 6 -0.000484757 0.003718585 -0.001856805 11 1 -0.000841714 0.000223812 0.000151669 12 1 -0.000369250 -0.000076049 -0.000465337 13 6 0.033111721 -0.000162073 0.006703925 14 1 0.000577748 -0.000026382 0.000119040 15 1 -0.000467466 -0.000165217 -0.000740928 16 1 0.002271636 0.000070972 0.000508343 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111721 RMS 0.009579761 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= -0.0033230597 Current lowest Hessian eigenvalue = 0.0004353187 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57113 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840924 -1.225408 -0.233920 2 6 0 -1.411542 0.029559 0.282143 3 1 0 -1.284058 -2.117152 0.187582 4 1 0 -0.843617 -1.286743 -1.313493 5 6 0 -1.115453 1.196624 -0.280360 6 1 0 -1.821689 0.009255 1.276357 7 1 0 -0.772520 1.265492 -1.292417 8 1 0 -1.356748 2.131032 0.191397 9 6 0 0.840299 -1.225810 0.233903 10 6 0 1.411619 0.028873 -0.282104 11 1 0 1.283023 -2.117778 -0.187556 12 1 0 0.842893 -1.287147 1.313478 13 6 0 1.115998 1.196092 0.280331 14 1 0 1.821959 0.008350 -1.276232 15 1 0 0.772975 1.265145 1.292343 16 1 0 1.357822 2.130378 -0.191397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472029 0.000000 3 H 1.081313 2.152571 0.000000 4 H 1.081317 2.145051 1.771099 0.000000 5 C 2.437984 1.328954 3.350897 2.703400 0.000000 6 H 2.183399 1.075683 2.448690 3.056723 2.081341 7 H 2.707339 2.101219 3.727513 2.553312 1.070797 8 H 3.422376 2.104144 4.248807 3.769506 1.074195 9 C 1.745098 2.578579 2.304241 2.287733 3.155570 10 C 2.578660 2.878995 3.477456 2.807258 2.783835 11 H 2.304261 3.477406 2.594346 2.545771 4.092256 12 H 2.287682 2.807106 2.545677 3.121745 3.541829 13 C 3.155576 2.783750 4.092244 3.541869 2.300815 14 H 3.114405 3.589500 4.038298 2.963773 3.321467 15 H 3.337215 2.705419 4.109965 3.989471 2.458505 16 H 4.012180 3.508142 5.016439 4.216888 2.645165 6 7 8 9 10 6 H 0.000000 7 H 3.045897 0.000000 8 H 2.428013 1.814438 0.000000 9 C 3.114206 3.337278 4.012133 0.000000 10 C 3.589354 2.705628 3.508152 1.472039 0.000000 11 H 4.038136 4.110047 5.016410 1.081313 2.152576 12 H 2.963450 3.989513 4.216803 1.081318 2.145049 13 C 3.321243 2.458628 2.645089 2.437986 1.328957 14 H 4.448807 2.883051 4.094373 2.183419 1.075682 15 H 2.882672 3.011567 2.549031 2.707339 2.101218 16 H 4.094234 2.549240 2.741427 3.422383 2.104150 11 12 13 14 15 11 H 0.000000 12 H 1.771091 0.000000 13 C 3.350903 2.703415 0.000000 14 H 2.448691 3.056710 2.081346 0.000000 15 H 3.727521 2.553337 1.070795 3.045896 0.000000 16 H 4.248816 3.769519 1.074195 2.428022 1.814431 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): 4.5718188 3.9982659 2.4508088 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 231.5789447256 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) = -231.646975786 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= 8.86D-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= 1.72D-09 7.32D-06. 22 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= 2.67D-14 2.36D-08. Inverted reduced A of dimension 313 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 0.028296571 -0.002529843 0.005701350 2 6 0.000611577 0.002294762 0.001908678 3 1 0.001006561 0.000173663 -0.000090766 4 1 0.000643861 -0.000013666 0.000471693 5 6 -0.032126645 0.000259703 -0.006665123 6 1 -0.000658151 -0.000173842 -0.000154905 7 1 0.000105247 -0.000040514 0.000640114 8 1 -0.002895648 0.000033637 -0.000682639 9 6 -0.028290536 -0.002519930 -0.005697720 10 6 -0.000621626 0.002293456 -0.001912914 11 1 -0.001006584 0.000174040 0.000089788 12 1 -0.000641601 -0.000014141 -0.000471465 13 6 0.032130686 0.000245078 0.006667946 14 1 0.000654502 -0.000174468 0.000153528 15 1 -0.000103741 -0.000039957 -0.000639679 16 1 0.002895527 0.000032022 0.000682114 ------------------------------------------------------------------- Cartesian Forces: Max 0.032130686 RMS 0.008983508 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88528 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820516 -1.226944 -0.229724 2 6 0 -1.411065 0.030965 0.283555 3 1 0 -1.274766 -2.116120 0.187031 4 1 0 -0.837215 -1.286580 -1.309953 5 6 0 -1.139879 1.196824 -0.285261 6 1 0 -1.828042 0.007064 1.274853 7 1 0 -0.772503 1.265716 -1.288502 8 1 0 -1.385672 2.131017 0.184587 9 6 0 0.819895 -1.227339 0.229710 10 6 0 1.411134 0.030277 -0.283518 11 1 0 1.273730 -2.116742 -0.187012 12 1 0 0.836510 -1.286987 1.309941 13 6 0 1.140427 1.196281 0.285234 14 1 0 1.828280 0.006153 -1.274739 15 1 0 0.772972 1.265373 1.288431 16 1 0 1.386745 2.130347 -0.184591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481398 0.000000 3 H 1.081971 2.153571 0.000000 4 H 1.082002 2.145809 1.766507 0.000000 5 C 2.445348 1.325262 3.349156 2.703496 0.000000 6 H 2.191264 1.075692 2.448955 3.055565 2.079195 7 H 2.708629 2.098507 3.723745 2.553207 1.070609 8 H 3.430300 2.102536 4.248585 3.770202 1.074192 9 C 1.703534 2.561916 2.275821 2.262761 3.159506 10 C 2.561983 2.878607 3.470230 2.800492 2.805084 11 H 2.275836 3.470187 2.575799 2.531058 4.100595 12 H 2.262721 2.800368 2.530983 3.108890 3.552478 13 C 3.159509 2.805008 4.100585 3.552504 2.350587 14 H 3.103015 3.594753 4.033573 2.962645 3.347646 15 H 3.325002 2.702509 4.103755 3.982055 2.477943 16 H 4.018139 3.529066 5.025358 4.229401 2.695446 6 7 8 9 10 6 H 0.000000 7 H 3.044529 0.000000 8 H 2.428075 1.815134 0.000000 9 C 3.102845 3.325060 4.018099 0.000000 10 C 3.594624 2.702697 3.529072 1.481407 0.000000 11 H 4.033434 4.103824 5.025332 1.081971 2.153575 12 H 2.962371 3.982101 4.229334 1.082003 2.145808 13 C 3.347445 2.478058 2.695373 2.445354 1.325264 14 H 4.457478 2.889768 4.119971 2.191281 1.075691 15 H 2.889429 3.004842 2.574403 2.708635 2.098508 16 H 4.119850 2.574599 2.796889 3.430309 2.102540 11 12 13 14 15 11 H 0.000000 12 H 1.766500 0.000000 13 C 3.349165 2.703518 0.000000 14 H 2.448951 3.055551 2.079198 0.000000 15 H 3.723760 2.553242 1.070607 3.044528 0.000000 16 H 4.248593 3.770220 1.074192 2.428081 1.815128 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): 4.5684867 3.9793689 2.4424139 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 231.4866202704 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) = -231.652549490 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. 22 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= 2.44D-14 2.73D-08. Inverted reduced A of dimension 313 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 0.023391623 -0.001390338 0.004840209 2 6 0.000567416 0.001138127 0.001780702 3 1 0.001016784 0.000128692 -0.000057346 4 1 0.000755164 0.000053328 0.000415685 5 6 -0.030165713 0.000338251 -0.006256572 6 1 -0.000690527 -0.000302846 -0.000185545 7 1 -0.000251061 0.000091892 0.000518596 8 1 -0.003348448 -0.000052696 -0.000802068 9 6 -0.023386166 -0.001382079 -0.004836943 10 6 -0.000576218 0.001137120 -0.001784458 11 1 -0.001016752 0.000129109 0.000056542 12 1 -0.000753284 0.000053054 -0.000415507 13 6 0.030169111 0.000324141 0.006258812 14 1 0.000687428 -0.000303415 0.000184367 15 1 0.000252370 0.000092151 -0.000518185 16 1 0.003348273 -0.000054492 0.000801709 ------------------------------------------------------------------- Cartesian Forces: Max 0.030169111 RMS 0.008013298 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19938 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802421 -1.227712 -0.225976 2 6 0 -1.410687 0.031624 0.284977 3 1 0 -1.264985 -2.115226 0.186522 4 1 0 -0.829677 -1.285680 -1.306596 5 6 0 -1.165265 1.197039 -0.290326 6 1 0 -1.835316 0.003484 1.272935 7 1 0 -0.776040 1.267216 -1.285110 8 1 0 -1.421762 2.130090 0.176156 9 6 0 0.801805 -1.228100 0.225965 10 6 0 1.410749 0.030935 -0.284944 11 1 0 1.263949 -2.115843 -0.186510 12 1 0 0.828990 -1.286089 1.306587 13 6 0 1.165816 1.196484 0.290302 14 1 0 1.835524 0.002568 -1.272831 15 1 0 0.776522 1.266875 1.285041 16 1 0 1.422833 2.129401 -0.176164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488955 0.000000 3 H 1.082498 2.154039 0.000000 4 H 1.082517 2.146151 1.762680 0.000000 5 C 2.452593 1.322648 3.347899 2.703575 0.000000 6 H 2.197601 1.075715 2.448367 3.054052 2.077817 7 H 2.710558 2.096339 3.720978 2.553550 1.070521 8 H 3.438041 2.101315 4.248222 3.770491 1.074235 9 C 1.666671 2.546666 2.249482 2.239150 3.164999 10 C 2.546722 2.878422 3.462346 2.792268 2.827663 11 H 2.249493 3.462311 2.556298 2.515360 4.109385 12 H 2.239120 2.792169 2.515302 3.095142 3.562739 13 C 3.164999 2.827595 4.109378 3.562753 2.402305 14 H 3.093258 3.600763 4.028389 2.960409 3.375917 15 H 3.316503 2.703675 4.100378 3.976430 2.501439 16 H 4.027957 3.555581 5.037138 4.244344 2.753286 6 7 8 9 10 6 H 0.000000 7 H 3.043464 0.000000 8 H 2.428251 1.815711 0.000000 9 C 3.093114 3.316556 4.027924 0.000000 10 C 3.600650 2.703844 3.555585 1.488963 0.000000 11 H 4.028272 4.100435 5.037115 1.082498 2.154042 12 H 2.960179 3.976479 4.244295 1.082518 2.146151 13 C 3.375738 2.501545 2.753218 2.452601 1.322650 14 H 4.467213 2.901681 4.151606 2.197614 1.075714 15 H 2.901378 3.002686 2.609065 2.710568 2.096340 16 H 4.151499 2.609247 2.866331 3.438051 2.101318 11 12 13 14 15 11 H 0.000000 12 H 1.762674 0.000000 13 C 3.347908 2.703601 0.000000 14 H 2.448358 3.054037 2.077818 0.000000 15 H 3.720999 2.553594 1.070519 3.043463 0.000000 16 H 4.248229 3.770513 1.074236 2.428253 1.815706 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): 4.5668320 3.9524466 2.4316550 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 231.3446170251 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) = -231.657525377 A.U. after 11 cycles Convg = 0.1697D-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. 23 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= 2.27D-14 2.76D-08. Inverted reduced A of dimension 314 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 0.017568689 -0.000367678 0.003587691 2 6 0.000244889 0.000337053 0.001517440 3 1 0.000876335 0.000098191 -0.000060380 4 1 0.000710934 0.000120046 0.000313934 5 6 -0.027680606 0.000181656 -0.005585227 6 1 -0.000683914 -0.000393154 -0.000205205 7 1 -0.000557886 0.000207138 0.000395438 8 1 -0.003577694 -0.000178197 -0.000855163 9 6 -0.017563851 -0.000361545 -0.003584849 10 6 -0.000252328 0.000336226 -0.001520678 11 1 -0.000876263 0.000098567 0.000059755 12 1 -0.000709423 0.000119892 -0.000313790 13 6 0.027683336 0.000168374 0.005586963 14 1 0.000681320 -0.000393638 0.000204197 15 1 0.000559038 0.000207128 -0.000395043 16 1 0.003577423 -0.000180061 0.000854916 ------------------------------------------------------------------- Cartesian Forces: Max 0.027683336 RMS 0.006885104 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51337 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787544 -1.227682 -0.223024 2 6 0 -1.410732 0.031689 0.286319 3 1 0 -1.256001 -2.114357 0.185663 4 1 0 -0.822176 -1.283865 -1.303891 5 6 0 -1.191795 1.197084 -0.295451 6 1 0 -1.843443 -0.001407 1.270639 7 1 0 -0.783446 1.270066 -1.282330 8 1 0 -1.464706 2.127834 0.166443 9 6 0 0.786933 -1.228065 0.223016 10 6 0 1.410788 0.030999 -0.286289 11 1 0 1.254965 -2.114970 -0.185658 12 1 0 0.821505 -1.284276 1.303883 13 6 0 1.192348 1.196517 0.295429 14 1 0 1.843622 -0.002329 -1.270546 15 1 0 0.783940 1.269723 1.282264 16 1 0 1.465773 2.127122 -0.166452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494594 0.000000 3 H 1.082899 2.153970 0.000000 4 H 1.082880 2.146124 1.759742 0.000000 5 C 2.459300 1.320809 3.346825 2.703457 0.000000 6 H 2.202204 1.075741 2.446798 3.052194 2.076936 7 H 2.713096 2.094690 3.719224 2.554315 1.070516 8 H 3.445246 2.100264 4.247365 3.770201 1.074300 9 C 1.636437 2.533914 2.227214 2.218961 3.172621 10 C 2.533958 2.879037 3.455004 2.783973 2.851890 11 H 2.227222 3.454975 2.538273 2.501139 4.119271 12 H 2.218938 2.783897 2.501096 3.082560 3.573290 13 C 3.172618 2.851830 4.119265 3.573293 2.456274 14 H 3.085746 3.607743 4.023539 2.958028 3.406341 15 H 3.312474 2.709469 4.100718 3.973489 2.529425 16 H 4.041701 3.587495 5.051948 4.261843 2.818560 6 7 8 9 10 6 H 0.000000 7 H 3.042677 0.000000 8 H 2.428241 1.816266 0.000000 9 C 3.085625 3.312523 4.041674 0.000000 10 C 3.607644 2.709620 3.587498 1.494600 0.000000 11 H 4.023442 4.100765 5.051927 1.082898 2.153971 12 H 2.957838 3.973541 4.261810 1.082880 2.146125 13 C 3.406183 2.529524 2.818497 2.459309 1.320811 14 H 4.477954 2.919009 4.188981 2.202215 1.075741 15 H 2.918740 3.005634 2.652889 2.713109 2.094692 16 H 4.188887 2.653057 2.949326 3.445256 2.100265 11 12 13 14 15 11 H 0.000000 12 H 1.759737 0.000000 13 C 3.346836 2.703486 0.000000 14 H 2.446784 3.052179 2.076936 0.000000 15 H 3.719248 2.554367 1.070514 3.042677 0.000000 16 H 4.247370 3.770226 1.074300 2.428241 1.816262 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): 4.5674198 3.9153805 2.4179021 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 231.1260420552 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) = -231.661857395 A.U. after 11 cycles Convg = 0.1847D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.53D-08. Inverted reduced A of dimension 315 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 0.011869456 0.000414656 0.002229676 2 6 -0.000377896 -0.000129980 0.001179706 3 1 0.000643184 0.000082275 -0.000093329 4 1 0.000566997 0.000179929 0.000195207 5 6 -0.024980652 -0.000072357 -0.004762719 6 1 -0.000647977 -0.000436459 -0.000207733 7 1 -0.000793260 0.000287117 0.000281641 8 1 -0.003566187 -0.000319526 -0.000842228 9 6 -0.011865308 0.000418678 -0.002227302 10 6 0.000371893 -0.000130795 -0.001182419 11 1 -0.000643089 0.000082555 0.000092881 12 1 -0.000565825 0.000179845 -0.000195086 13 6 0.024982733 -0.000084636 0.004764048 14 1 0.000645852 -0.000436849 0.000206874 15 1 0.000794272 0.000286880 -0.000281265 16 1 0.003565809 -0.000321333 0.000842049 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982733 RMS 0.005809835 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82726 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776435 -1.226899 -0.221115 2 6 0 -1.411636 0.031319 0.287485 3 1 0 -1.248903 -2.113415 0.184064 4 1 0 -0.815673 -1.281012 -1.302172 5 6 0 -1.219330 1.196841 -0.300467 6 1 0 -1.852255 -0.007349 1.268113 7 1 0 -0.794822 1.274130 -1.280242 8 1 0 -1.512998 2.123980 0.156056 9 6 0 0.775828 -1.227279 0.221109 10 6 0 1.411685 0.030629 -0.287458 11 1 0 1.247869 -2.114025 -0.184064 12 1 0 0.815017 -1.281423 1.302167 13 6 0 1.219885 1.196260 0.300446 14 1 0 1.852408 -0.008276 -1.268030 15 1 0 0.795329 1.273783 1.280180 16 1 0 1.514059 2.123243 -0.156067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498422 0.000000 3 H 1.083193 2.153384 0.000000 4 H 1.083121 2.145785 1.757692 0.000000 5 C 2.465151 1.319511 3.345660 2.702980 0.000000 6 H 2.205106 1.075766 2.444322 3.050096 2.076322 7 H 2.716106 2.093515 3.718311 2.555320 1.070579 8 H 3.451546 2.099232 4.245709 3.769172 1.074356 9 C 1.614027 2.524574 2.210463 2.203667 3.182617 10 C 2.524608 2.881268 3.449345 2.776900 2.877927 11 H 2.210468 3.449322 2.523764 2.490438 4.130672 12 H 2.203651 2.776843 2.490407 3.072740 3.584522 13 C 3.182611 2.877873 4.130666 3.584516 2.512143 14 H 3.080890 3.615961 4.019740 2.956294 3.438612 15 H 3.313267 2.720267 4.105297 3.973770 2.561878 16 H 4.058823 3.623890 5.069410 4.281374 2.889721 6 7 8 9 10 6 H 0.000000 7 H 3.042116 0.000000 8 H 2.427824 1.816858 0.000000 9 C 3.080790 3.313312 4.058804 0.000000 10 C 3.615875 2.720402 3.623892 1.498428 0.000000 11 H 4.019660 4.105336 5.069393 1.083193 2.153384 12 H 2.956140 3.973823 4.281354 1.083122 2.145787 13 C 3.438473 2.561968 2.889664 2.465161 1.319513 14 H 4.489604 2.941519 4.230897 2.205113 1.075765 15 H 2.941283 3.014024 2.704600 2.716122 2.093518 16 H 4.230814 2.704754 3.043106 3.451556 2.099233 11 12 13 14 15 11 H 0.000000 12 H 1.757688 0.000000 13 C 3.345671 2.703012 0.000000 14 H 2.444305 3.050081 2.076321 0.000000 15 H 3.718339 2.555377 1.070577 3.042115 0.000000 16 H 4.245713 3.769199 1.074356 2.427821 1.816855 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): 4.5705516 3.8674599 2.4008691 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 230.8113834853 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) = -231.665600253 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= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 2.26D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007285854 0.000918806 0.001071251 2 6 -0.001197052 -0.000349880 0.000831266 3 1 0.000406424 0.000074599 -0.000139479 4 1 0.000402403 0.000225825 0.000090962 5 6 -0.022290996 -0.000308578 -0.003901801 6 1 -0.000595903 -0.000437578 -0.000192106 7 1 -0.000948366 0.000323429 0.000184465 8 1 -0.003345502 -0.000440621 -0.000773775 9 6 -0.007282428 0.000921174 -0.001069350 10 6 0.001192429 -0.000350837 -0.000833494 11 1 -0.000406322 0.000074772 0.000139195 12 1 -0.000401522 0.000225796 -0.000090855 13 6 0.022292499 -0.000319776 0.003902822 14 1 0.000594201 -0.000437880 0.000191382 15 1 0.000949244 0.000323016 -0.000184116 16 1 0.003345037 -0.000442266 0.000773633 ------------------------------------------------------------------- Cartesian Forces: Max 0.022292499 RMS 0.004931019 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14113 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768812 -1.225478 -0.220251 2 6 0 -1.413784 0.030658 0.288400 3 1 0 -1.243995 -2.112379 0.181483 4 1 0 -0.810499 -1.277131 -1.301498 5 6 0 -1.247466 1.196274 -0.305184 6 1 0 -1.861522 -0.013977 1.265569 7 1 0 -0.809875 1.279047 -1.278866 8 1 0 -1.564163 2.118577 0.145753 9 6 0 0.768209 -1.225855 0.220247 10 6 0 1.413828 0.029966 -0.288376 11 1 0 1.242962 -2.112987 -0.181486 12 1 0 0.809855 -1.277543 1.301495 13 6 0 1.248022 1.195679 0.305164 14 1 0 1.861650 -0.014908 -1.265495 15 1 0 0.810395 1.278693 1.278807 16 1 0 1.565218 2.117814 -0.145765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500864 0.000000 3 H 1.083413 2.152410 0.000000 4 H 1.083283 2.145237 1.756358 0.000000 5 C 2.470062 1.318584 3.344255 2.702095 0.000000 6 H 2.206675 1.075789 2.441286 3.047957 2.075822 7 H 2.719374 2.092726 3.717909 2.556278 1.070698 8 H 3.456768 2.098182 4.243203 3.767410 1.074376 9 C 1.598897 2.518842 2.199180 2.193321 3.194641 10 C 2.518868 2.885838 3.445930 2.771742 2.905691 11 H 2.199183 3.445912 2.513305 2.483905 4.143518 12 H 2.193310 2.771700 2.483883 3.066125 3.596353 13 C 3.194633 2.905644 4.143512 3.596340 2.569044 14 H 3.078530 3.625622 4.017233 2.955484 3.472141 15 H 3.318425 2.735959 4.113880 3.977124 2.598194 16 H 4.078094 3.663219 5.088546 4.301791 2.964092 6 7 8 9 10 6 H 0.000000 7 H 3.041713 0.000000 8 H 2.426973 1.817498 0.000000 9 C 3.078447 3.318467 4.078080 0.000000 10 C 3.625547 2.736078 3.663222 1.500869 0.000000 11 H 4.017168 4.113912 5.088533 1.083413 2.152410 12 H 2.955359 3.977177 4.301782 1.083283 2.145240 13 C 3.472019 2.598276 2.964041 2.470073 1.318585 14 H 4.502033 2.968424 4.275462 2.206680 1.075788 15 H 2.968217 3.027700 2.761837 2.719392 2.092729 16 H 4.275389 2.761976 3.142930 3.456778 2.098182 11 12 13 14 15 11 H 0.000000 12 H 1.756355 0.000000 13 C 3.344267 2.702128 0.000000 14 H 2.441267 3.047943 2.075820 0.000000 15 H 3.717938 2.556337 1.070696 3.041713 0.000000 16 H 4.243207 3.767438 1.074376 2.426967 1.817495 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): 4.5761884 3.8102141 2.3809043 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 230.4032949014 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) = -231.668853623 A.U. after 10 cycles Convg = 0.9558D-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= 1.77D-14 2.09D-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 0.004248631 0.001199233 0.000268825 2 6 -0.002010529 -0.000435927 0.000524311 3 1 0.000234416 0.000068249 -0.000182046 4 1 0.000276705 0.000254230 0.000018747 5 6 -0.019760238 -0.000477563 -0.003100117 6 1 -0.000539548 -0.000412726 -0.000164457 7 1 -0.001027203 0.000321141 0.000109324 8 1 -0.002994773 -0.000510643 -0.000668465 9 6 -0.004245871 0.001200588 -0.000267351 10 6 0.002007093 -0.000437101 -0.000526128 11 1 -0.000234318 0.000068342 0.000181897 12 1 -0.000276053 0.000254256 -0.000018654 13 6 0.019761265 -0.000487665 0.003100919 14 1 0.000538207 -0.000412959 0.000163859 15 1 0.001027949 0.000320610 -0.000109011 16 1 0.002994264 -0.000512066 0.000668347 ------------------------------------------------------------------- Cartesian Forces: Max 0.019761265 RMS 0.004262013 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45513 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763727 -1.223535 -0.220241 2 6 0 -1.417343 0.029794 0.289039 3 1 0 -1.240753 -2.111301 0.177861 4 1 0 -0.806326 -1.272330 -1.301703 5 6 0 -1.275837 1.195410 -0.309470 6 1 0 -1.871055 -0.021011 1.263176 7 1 0 -0.828030 1.284390 -1.278127 8 1 0 -1.615888 2.111938 0.136151 9 6 0 0.763128 -1.223910 0.220239 10 6 0 1.417382 0.029099 -0.289017 11 1 0 1.239722 -2.111907 -0.177866 12 1 0 0.805691 -1.272741 1.301701 13 6 0 1.276395 1.194800 0.309451 14 1 0 1.871160 -0.021946 -1.263111 15 1 0 0.828563 1.284026 1.278073 16 1 0 1.616934 2.111149 -0.136165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502469 0.000000 3 H 1.083590 2.151239 0.000000 4 H 1.083399 2.144604 1.755479 0.000000 5 C 2.474169 1.317914 3.342612 2.700871 0.000000 6 H 2.207435 1.075816 2.438135 3.045989 2.075374 7 H 2.722672 2.092202 3.717654 2.556921 1.070862 8 H 3.461008 2.097169 4.240072 3.765114 1.074354 9 C 1.589122 2.516140 2.191984 2.186741 3.207971 10 C 2.516159 2.893063 3.444556 2.768416 2.934983 11 H 2.191987 3.444542 2.505853 2.480768 4.157367 12 H 2.186733 2.768386 2.480752 3.062076 3.608379 13 C 3.207961 2.934941 4.157361 3.608361 2.626205 14 H 3.077990 3.636770 4.015695 2.955314 3.506420 15 H 3.326890 2.755972 4.125625 3.982846 2.637545 16 H 4.098138 3.704008 5.108235 4.321874 3.039201 6 7 8 9 10 6 H 0.000000 7 H 3.041413 0.000000 8 H 2.425853 1.818168 0.000000 9 C 3.077922 3.326929 4.098130 0.000000 10 C 3.636706 2.756078 3.704012 1.502473 0.000000 11 H 4.015642 4.125652 5.108226 1.083590 2.151238 12 H 2.955213 3.982898 4.321875 1.083400 2.144607 13 C 3.506312 2.637619 3.039156 2.474179 1.317915 14 H 4.515119 2.998728 4.320983 2.207438 1.075815 15 H 2.998546 3.046056 2.822191 2.722690 2.092205 16 H 4.320917 2.822315 3.244271 3.461016 2.097169 11 12 13 14 15 11 H 0.000000 12 H 1.755477 0.000000 13 C 3.342624 2.700904 0.000000 14 H 2.438115 3.045976 2.075372 0.000000 15 H 3.717683 2.556979 1.070860 3.041412 0.000000 16 H 4.240074 3.765141 1.074354 2.425847 1.818166 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): 4.5841133 3.7464962 2.3587829 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 229.9240040754 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) = -231.671705539 A.U. after 10 cycles Convg = 0.8826D-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= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.84D-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 0.002518037 0.001347943 -0.000216881 2 6 -0.002639659 -0.000473787 0.000283386 3 1 0.000139939 0.000060617 -0.000213650 4 1 0.000204991 0.000267999 -0.000023900 5 6 -0.017452396 -0.000586342 -0.002410350 6 1 -0.000484112 -0.000379395 -0.000133972 7 1 -0.001045085 0.000294860 0.000057306 8 1 -0.002601630 -0.000526197 -0.000548663 9 6 -0.002515822 0.001348798 0.000218007 10 6 0.002637143 -0.000475155 -0.000284877 11 1 -0.000139850 0.000060665 0.000213599 12 1 -0.000204509 0.000268078 0.000023979 13 6 0.017453055 -0.000595379 0.002410993 14 1 0.000483065 -0.000379580 0.000133489 15 1 0.001045706 0.000294266 -0.000057031 16 1 0.002601127 -0.000527390 0.000548566 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453055 RMS 0.003737942 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.76927 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760187 -1.221130 -0.220887 2 6 0 -1.422248 0.028751 0.289417 3 1 0 -1.238393 -2.110238 0.173206 4 1 0 -0.802573 -1.266693 -1.302590 5 6 0 -1.304242 1.194284 -0.313271 6 1 0 -1.880709 -0.028348 1.261017 7 1 0 -0.848692 1.289837 -1.277900 8 1 0 -1.666738 2.104422 0.127607 9 6 0 0.759592 -1.221504 0.220886 10 6 0 1.422283 0.028054 -0.289398 11 1 0 1.237364 -2.110843 -0.173211 12 1 0 0.801948 -1.267102 1.302590 13 6 0 1.304801 1.193660 0.313253 14 1 0 1.880795 -0.029287 -1.260959 15 1 0 0.849237 1.289462 1.277850 16 1 0 1.667776 2.103609 -0.127622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503641 0.000000 3 H 1.083745 2.150019 0.000000 4 H 1.083492 2.143982 1.754845 0.000000 5 C 2.477651 1.317431 3.340787 2.699414 0.000000 6 H 2.207790 1.075850 2.435193 3.044332 2.074975 7 H 2.725814 2.091838 3.717269 2.557065 1.071058 8 H 3.464474 2.096275 4.236616 3.762535 1.074304 9 C 1.582684 2.515602 2.187251 2.182517 3.221919 10 C 2.515617 2.902823 3.444633 2.766390 2.965570 11 H 2.187252 3.444622 2.499876 2.479805 4.171720 12 H 2.182512 2.766369 2.479794 3.059649 3.620147 13 C 3.221907 2.965531 4.171713 3.620126 2.683214 14 H 3.078478 3.649264 4.014539 2.955228 3.541144 15 H 3.337593 2.779574 4.139613 3.990123 2.679216 16 H 4.117959 3.745290 5.127652 4.340750 3.113556 6 7 8 9 10 6 H 0.000000 7 H 3.041179 0.000000 8 H 2.424687 1.818846 0.000000 9 C 3.078421 3.337629 4.117956 0.000000 10 C 3.649209 2.779669 3.745297 1.503644 0.000000 11 H 4.014495 4.139637 5.127647 1.083745 2.150018 12 H 2.955146 3.990173 4.340757 1.083492 2.143985 13 C 3.541049 2.679282 3.113518 2.477660 1.317432 14 H 4.528717 3.031580 4.366443 2.207792 1.075850 15 H 3.031420 3.068358 2.883981 2.725831 2.091841 16 H 4.366383 2.884090 3.344267 3.464481 2.096274 11 12 13 14 15 11 H 0.000000 12 H 1.754843 0.000000 13 C 3.340799 2.699444 0.000000 14 H 2.435175 3.044320 2.074973 0.000000 15 H 3.717297 2.557121 1.071057 3.041178 0.000000 16 H 4.236619 3.762560 1.074304 2.424681 1.818844 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): 4.5941562 3.6790449 2.3353146 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 229.4008046912 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) = -231.674216927 A.U. after 10 cycles Convg = 0.8191D-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 1.10D-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= 1.44D-14 1.78D-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 0.001608005 0.001429206 -0.000505301 2 6 -0.003010388 -0.000500237 0.000107730 3 1 0.000098739 0.000052918 -0.000235887 4 1 0.000173224 0.000273301 -0.000048061 5 6 -0.015375675 -0.000656096 -0.001840967 6 1 -0.000429240 -0.000347354 -0.000106597 7 1 -0.001021396 0.000259073 0.000024416 8 1 -0.002224798 -0.000505581 -0.000432562 9 6 -0.001606202 0.001429850 0.000506158 10 6 0.003008533 -0.000501718 -0.000108961 11 1 -0.000098661 0.000052949 0.000235900 12 1 -0.000172861 0.000273422 0.000048125 13 6 0.015376057 -0.000664118 0.001841490 14 1 0.000428423 -0.000347504 0.000106212 15 1 0.001021905 0.000258461 -0.000024182 16 1 0.002224335 -0.000506570 0.000432486 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376057 RMS 0.003300499 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08348 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757493 -1.218281 -0.222077 2 6 0 -1.428289 0.027523 0.289565 3 1 0 -1.236334 -2.109220 0.167485 4 1 0 -0.798741 -1.260229 -1.304051 5 6 0 -1.332587 1.192919 -0.316578 6 1 0 -1.890326 -0.035998 1.259116 7 1 0 -0.871381 1.295212 -1.278065 8 1 0 -1.716074 2.096294 0.120283 9 6 0 0.756901 -1.218654 0.222078 10 6 0 1.428322 0.026823 -0.289548 11 1 0 1.235306 -2.109824 -0.167489 12 1 0 0.798123 -1.260634 1.304052 13 6 0 1.333146 1.192280 0.316561 14 1 0 1.890395 -0.036941 -1.259066 15 1 0 0.871937 1.294823 1.278019 16 1 0 1.717102 2.095457 -0.120297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 H 1.083890 2.148818 0.000000 4 H 1.083572 2.143419 1.754335 0.000000 5 C 2.480635 1.317086 3.338817 2.697782 0.000000 6 H 2.207948 1.075891 2.432614 3.043045 2.074638 7 H 2.728687 2.091566 3.716579 2.556605 1.071276 8 H 3.467347 2.095540 4.233051 3.759850 1.074242 9 C 1.578184 2.516460 2.183821 2.179638 3.236016 10 C 2.516471 2.914721 3.445569 2.765055 2.997187 11 H 2.183822 3.445561 2.494236 2.480108 4.186217 12 H 2.179635 2.765040 2.480101 3.058133 3.631293 13 C 3.236002 2.997151 4.186210 3.631271 2.739891 14 H 3.079321 3.662796 4.013205 2.954642 3.576095 15 H 3.349780 2.806089 4.155190 3.998318 2.722692 16 H 4.137009 3.786532 5.146349 4.357908 3.186488 6 7 8 9 10 6 H 0.000000 7 H 3.040996 0.000000 8 H 2.423628 1.819509 0.000000 9 C 3.079275 3.349815 4.137010 0.000000 10 C 3.662749 2.806174 3.786541 1.504586 0.000000 11 H 4.013170 4.155212 5.146347 1.083890 2.148817 12 H 2.954575 3.998365 4.357920 1.083572 2.143422 13 C 3.576010 2.722750 3.186457 2.480643 1.317087 14 H 4.542586 3.066333 4.411339 2.207949 1.075891 15 H 3.066193 3.093982 2.946270 2.728702 2.091568 16 H 4.411283 2.946365 3.441596 3.467353 2.095539 11 12 13 14 15 11 H 0.000000 12 H 1.754333 0.000000 13 C 3.338828 2.697810 0.000000 14 H 2.432596 3.043034 2.074635 0.000000 15 H 3.716605 2.556656 1.071275 3.040996 0.000000 16 H 4.233053 3.759872 1.074242 2.423622 1.819508 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): 4.6062352 3.6099027 2.3111539 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 228.8564883958 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) = -231.676431221 A.U. after 10 cycles Convg = 0.7652D-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. 23 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= 1.33D-14 1.80D-08. Inverted reduced A of dimension 314 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 0.001131699 0.001467796 -0.000693787 2 6 -0.003137492 -0.000520968 -0.000015148 3 1 0.000083150 0.000046808 -0.000253096 4 1 0.000163268 0.000275114 -0.000062673 5 6 -0.013518282 -0.000699720 -0.001379777 6 1 -0.000373233 -0.000318839 -0.000083755 7 1 -0.000973255 0.000222822 0.000004753 8 1 -0.001889798 -0.000468321 -0.000329681 9 6 -0.001130199 0.001468351 0.000694440 10 6 0.003136092 -0.000522471 0.000014133 11 1 -0.000083083 0.000046835 0.000253144 12 1 -0.000162986 0.000275261 0.000062724 13 6 0.013518467 -0.000706792 0.001380203 14 1 0.000372593 -0.000318961 0.000083453 15 1 0.000973666 0.000222225 -0.000004558 16 1 0.001889394 -0.000469141 0.000329625 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518467 RMS 0.002919023 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39773 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755238 -1.215002 -0.223789 2 6 0 -1.435202 0.026098 0.289513 3 1 0 -1.234287 -2.108245 0.160590 4 1 0 -0.794482 -1.252876 -1.306060 5 6 0 -1.360827 1.191328 -0.319403 6 1 0 -1.899692 -0.043996 1.257489 7 1 0 -0.895769 1.300449 -1.278536 8 1 0 -1.763707 2.087709 0.114239 9 6 0 0.754649 -1.215374 0.223792 10 6 0 1.435232 0.025395 -0.289498 11 1 0 1.233260 -2.108849 -0.160593 12 1 0 0.793871 -1.253277 1.306063 13 6 0 1.361386 1.190674 0.319387 14 1 0 1.899745 -0.044942 -1.257446 15 1 0 0.896334 1.300045 1.278494 16 1 0 1.764727 2.086849 -0.114254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505377 0.000000 3 H 1.084029 2.147652 0.000000 4 H 1.083644 2.142930 1.753895 0.000000 5 C 2.483204 1.316841 3.336703 2.695991 0.000000 6 H 2.207989 1.075938 2.430448 3.042148 2.074364 7 H 2.731251 2.091348 3.715491 2.555481 1.071505 8 H 3.469751 2.094964 4.229475 3.757147 1.074177 9 C 1.574830 2.518138 2.181073 2.177536 3.250001 10 C 2.518146 2.928250 3.446930 2.763874 3.029561 11 H 2.181074 3.446924 2.488363 2.481235 4.200675 12 H 2.177533 2.763864 2.481230 3.057131 3.641559 13 C 3.249987 3.029528 4.200667 3.641536 2.796157 14 H 3.080004 3.676955 4.011259 2.953020 3.611041 15 H 3.363035 2.834976 4.172013 4.007017 2.767647 16 H 4.155050 3.827436 5.164149 4.373067 3.257780 6 7 8 9 10 6 H 0.000000 7 H 3.040858 0.000000 8 H 2.422742 1.820142 0.000000 9 C 3.079965 3.363068 4.155054 0.000000 10 C 3.676915 2.835053 3.827448 1.505379 0.000000 11 H 4.011230 4.172034 5.164150 1.084029 2.147651 12 H 2.952965 4.007062 4.373081 1.083645 2.142933 13 C 3.610966 2.767699 3.257755 2.483211 1.316842 14 H 4.556382 3.102486 4.455401 2.207990 1.075938 15 H 3.102362 3.122505 3.008609 2.731264 2.091350 16 H 4.455350 3.008690 3.535825 3.469756 2.094963 11 12 13 14 15 11 H 0.000000 12 H 1.753894 0.000000 13 C 3.336713 2.696016 0.000000 14 H 2.430432 3.042139 2.074362 0.000000 15 H 3.715514 2.555526 1.071504 3.040857 0.000000 16 H 4.229478 3.757167 1.074177 2.422736 1.820141 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): 4.6202816 3.5404614 2.2867768 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 228.3070771647 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) = -231.678383249 A.U. after 10 cycles Convg = 0.7205D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.81D-08. Inverted reduced A of dimension 314 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 0.000869367 0.001469569 -0.000834087 2 6 -0.003075735 -0.000532043 -0.000099850 3 1 0.000076437 0.000042823 -0.000268079 4 1 0.000163186 0.000275610 -0.000072184 5 6 -0.011864395 -0.000722737 -0.001010039 6 1 -0.000315488 -0.000292873 -0.000064715 7 1 -0.000913186 0.000190006 -0.000006728 8 1 -0.001601581 -0.000426210 -0.000242550 9 6 -0.000868097 0.001470076 0.000834586 10 6 0.003074645 -0.000533489 0.000099020 11 1 -0.000076380 0.000042853 0.000268141 12 1 -0.000162956 0.000275769 0.000072223 13 6 0.011864447 -0.000728930 0.001010384 14 1 0.000314982 -0.000292972 0.000064481 15 1 0.000913516 0.000189444 0.000006886 16 1 0.001601238 -0.000426896 0.000242511 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864447 RMS 0.002579776 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71199 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753194 -1.211313 -0.226050 2 6 0 -1.442717 0.024473 0.289284 3 1 0 -1.232163 -2.107302 0.152369 4 1 0 -0.789561 -1.244543 -1.308641 5 6 0 -1.388936 1.189522 -0.321765 6 1 0 -1.908540 -0.052355 1.256163 7 1 0 -0.921659 1.305536 -1.279269 8 1 0 -1.809642 2.078754 0.109504 9 6 0 0.752608 -1.211684 0.226053 10 6 0 1.442744 0.023766 -0.289271 11 1 0 1.231138 -2.107905 -0.152369 12 1 0 0.788956 -1.244940 1.308645 13 6 0 1.389495 1.188854 0.321750 14 1 0 1.908579 -0.053304 -1.256125 15 1 0 0.922233 1.305116 1.279231 16 1 0 1.810653 2.077873 -0.109519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506047 0.000000 3 H 1.084163 2.146519 0.000000 4 H 1.083712 2.142517 1.753511 0.000000 5 C 2.485426 1.316667 3.334431 2.694040 0.000000 6 H 2.207932 1.075988 2.428715 3.041652 2.074151 7 H 2.733529 2.091168 3.713956 2.553667 1.071738 8 H 3.471775 2.094523 4.225918 3.754465 1.074113 9 C 1.572207 2.520224 2.178733 2.175925 3.263756 10 C 2.520230 2.942891 3.448424 2.762410 3.062426 11 H 2.178734 3.448419 2.482080 2.483060 4.215034 12 H 2.175924 2.762403 2.483056 3.056453 3.650761 13 C 3.263741 3.062395 4.215025 3.650738 2.851980 14 H 3.080110 3.691277 4.008370 2.949876 3.645717 15 H 3.377180 2.865839 4.189970 4.015979 2.813903 16 H 4.172006 3.867804 5.181024 4.386052 3.327399 6 7 8 9 10 6 H 0.000000 7 H 3.040760 0.000000 8 H 2.422030 1.820734 0.000000 9 C 3.080078 3.377212 4.172012 0.000000 10 C 3.691242 2.865908 3.867818 1.506049 0.000000 11 H 4.008346 4.189990 5.181027 1.084163 2.146518 12 H 2.949831 4.016022 4.386068 1.083712 2.142519 13 C 3.645650 2.813949 3.327379 2.485431 1.316668 14 H 4.569682 3.139622 4.498420 2.207933 1.075988 15 H 3.139512 3.153706 3.070817 2.733540 2.091170 16 H 4.498372 3.070887 3.626914 3.471779 2.094522 11 12 13 14 15 11 H 0.000000 12 H 1.753510 0.000000 13 C 3.334440 2.694061 0.000000 14 H 2.428701 3.041644 2.074149 0.000000 15 H 3.713976 2.553706 1.071737 3.040759 0.000000 16 H 4.225921 3.754482 1.074113 2.422026 1.820733 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): 4.6361864 3.4716623 2.2625192 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 227.7630528163 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) = -231.680103003 A.U. after 10 cycles Convg = 0.6671D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.80D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714891 0.001438179 -0.000946117 2 6 -0.002885488 -0.000530265 -0.000158899 3 1 0.000071718 0.000040846 -0.000281363 4 1 0.000166750 0.000274952 -0.000078027 5 6 -0.010397387 -0.000728895 -0.000716213 6 1 -0.000256852 -0.000268144 -0.000048614 7 1 -0.000849203 0.000161479 -0.000013374 8 1 -0.001356452 -0.000384533 -0.000170287 9 6 -0.000713805 0.001438647 0.000946496 10 6 0.002884612 -0.000531599 0.000158234 11 1 -0.000071670 0.000040878 0.000281426 12 1 -0.000166555 0.000275111 0.000078055 13 6 0.010397356 -0.000734289 0.000716489 14 1 0.000256448 -0.000268220 0.000048436 15 1 0.000849467 0.000160964 0.000013499 16 1 0.001356168 -0.000385111 0.000170259 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397387 RMS 0.002276318 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02626 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751224 -1.207248 -0.228903 2 6 0 -1.450583 0.022653 0.288891 3 1 0 -1.229968 -2.106378 0.142661 4 1 0 -0.783812 -1.235148 -1.311829 5 6 0 -1.416898 1.187513 -0.323687 6 1 0 -1.916577 -0.061061 1.255174 7 1 0 -0.948951 1.310485 -1.280255 8 1 0 -1.853938 2.069482 0.106099 9 6 0 0.750641 -1.207617 0.228908 10 6 0 1.450607 0.021942 -0.288880 11 1 0 1.228945 -2.106980 -0.142659 12 1 0 0.783214 -1.235539 1.311833 13 6 0 1.417458 1.186832 0.323673 14 1 0 1.916603 -0.062013 -1.255142 15 1 0 0.949533 1.310049 1.280220 16 1 0 1.854940 2.068580 -0.106114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506608 0.000000 3 H 1.084293 2.145420 0.000000 4 H 1.083775 2.142183 1.753179 0.000000 5 C 2.487365 1.316544 3.331988 2.691934 0.000000 6 H 2.207776 1.076040 2.427435 3.041569 2.073986 7 H 2.735583 2.091020 3.711955 2.551178 1.071970 8 H 3.473494 2.094187 4.222378 3.751835 1.074052 9 C 1.570093 2.522409 2.176701 2.174666 3.277230 10 C 2.522413 2.958162 3.449849 2.760313 3.095538 11 H 2.176701 3.449846 2.475411 2.485606 4.229296 12 H 2.174665 2.760309 2.485604 3.056006 3.658771 13 C 3.277215 3.095509 4.229286 3.658748 2.907344 14 H 3.079291 3.705286 4.004272 2.944776 3.679831 15 H 3.392169 2.898393 4.209067 4.025075 2.861386 16 H 4.187865 3.907471 5.197001 4.396746 3.395371 6 7 8 9 10 6 H 0.000000 7 H 3.040698 0.000000 8 H 2.421468 1.821279 0.000000 9 C 3.079264 3.392200 4.187874 0.000000 10 C 3.705256 2.898456 3.907486 1.506609 0.000000 11 H 4.004252 4.209088 5.197007 1.084293 2.145419 12 H 2.944737 4.025115 4.396763 1.083775 2.142185 13 C 3.679771 2.861427 3.395355 2.487369 1.316544 14 H 4.582026 3.177386 4.540179 2.207777 1.076040 15 H 3.177288 3.187519 3.132850 2.735591 2.091022 16 H 4.540134 3.132909 3.714944 3.473496 2.094186 11 12 13 14 15 11 H 0.000000 12 H 1.753178 0.000000 13 C 3.331996 2.691952 0.000000 14 H 2.427423 3.041562 2.073985 0.000000 15 H 3.711973 2.551211 1.071970 3.040697 0.000000 16 H 4.222381 3.751849 1.074052 2.421465 1.821278 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): 4.6538038 3.4041604 2.2386233 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 227.2313095868 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) = -231.681617104 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 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-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. 23 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= 1.10D-14 1.77D-08. Inverted reduced A of dimension 314 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 0.000618630 0.001379839 -0.001034234 2 6 -0.002618455 -0.000515121 -0.000201259 3 1 0.000067231 0.000040687 -0.000292109 4 1 0.000170754 0.000272526 -0.000080275 5 6 -0.009100173 -0.000722416 -0.000485360 6 1 -0.000199153 -0.000243851 -0.000035145 7 1 -0.000785771 0.000136761 -0.000016990 8 1 -0.001148597 -0.000345298 -0.000111150 9 6 -0.000617698 0.001380272 0.001034518 10 6 0.002617735 -0.000516310 0.000200737 11 1 -0.000067190 0.000040722 0.000292166 12 1 -0.000170581 0.000272678 0.000080294 13 6 0.009100093 -0.000727092 0.000485578 14 1 0.000198828 -0.000243906 0.000035012 15 1 0.000785984 0.000136297 0.000017087 16 1 0.001148363 -0.000345788 0.000111131 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100173 RMS 0.002004991 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34054 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749241 -1.202841 -0.232387 2 6 0 -1.458579 0.020652 0.288339 3 1 0 -1.227733 -2.105454 0.131344 4 1 0 -0.777122 -1.224632 -1.315645 5 6 0 -1.444699 1.185311 -0.325197 6 1 0 -1.923515 -0.070072 1.254562 7 1 0 -0.977599 1.315302 -1.281507 8 1 0 -1.896659 2.059928 0.104035 9 6 0 0.748661 -1.203209 0.232392 10 6 0 1.458602 0.019938 -0.288330 11 1 0 1.226710 -2.106055 -0.131340 12 1 0 0.776530 -1.225018 1.315650 13 6 0 1.445258 1.184615 0.325183 14 1 0 1.923531 -0.071026 -1.254533 15 1 0 0.978189 1.314849 1.281475 16 1 0 1.897654 2.059006 -0.104049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507067 0.000000 3 H 1.084419 2.144356 0.000000 4 H 1.083836 2.141934 1.752904 0.000000 5 C 2.489086 1.316454 3.329360 2.689698 0.000000 6 H 2.207510 1.076096 2.426626 3.041905 2.073858 7 H 2.737488 2.090903 3.709486 2.548062 1.072198 8 H 3.474969 2.093926 4.218840 3.749292 1.073993 9 C 1.568353 2.524455 2.174946 2.173681 3.290404 10 C 2.524458 2.973633 3.451059 2.757315 3.128676 11 H 2.174946 3.451057 2.468460 2.488940 4.243478 12 H 2.173680 2.757313 2.488939 3.055739 3.665504 13 C 3.290389 3.128649 4.243467 3.665483 2.962237 14 H 3.077255 3.718538 3.998751 2.937357 3.713088 15 H 3.408014 2.932424 4.229346 4.034243 2.910080 16 H 4.202638 3.946284 5.212118 4.405073 3.461730 6 7 8 9 10 6 H 0.000000 7 H 3.040668 0.000000 8 H 2.421019 1.821775 0.000000 9 C 3.077232 3.408043 4.202648 0.000000 10 C 3.718512 2.932481 3.946300 1.507068 0.000000 11 H 3.998734 4.229367 5.212125 1.084419 2.144356 12 H 2.937324 4.034280 4.405090 1.083836 2.141936 13 C 3.713034 2.910115 3.461718 2.489089 1.316454 14 H 4.592964 3.215461 4.580449 2.207511 1.076096 15 H 3.215373 3.223970 3.194724 2.737494 2.090904 16 H 4.580407 3.194774 3.800014 3.474971 2.093926 11 12 13 14 15 11 H 0.000000 12 H 1.752903 0.000000 13 C 3.329368 2.689713 0.000000 14 H 2.426616 3.041899 2.073857 0.000000 15 H 3.709501 2.548090 1.072198 3.040667 0.000000 16 H 4.218844 3.749304 1.073993 2.421016 1.821774 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): 4.6729776 3.3384211 2.2152696 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 226.7166101384 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) = -231.682949460 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 314 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 0.000555295 0.001302107 -0.001096775 2 6 -0.002314870 -0.000487722 -0.000232266 3 1 0.000063061 0.000042222 -0.000299046 4 1 0.000173303 0.000267651 -0.000078626 5 6 -0.007955757 -0.000707636 -0.000307187 6 1 -0.000144621 -0.000219660 -0.000024477 7 1 -0.000724915 0.000114980 -0.000018318 8 1 -0.000972498 -0.000309263 -0.000063668 9 6 -0.000554496 0.001302507 0.001096984 10 6 0.002314269 -0.000488752 0.000231866 11 1 -0.000063025 0.000042259 0.000299093 12 1 -0.000173148 0.000267793 0.000078637 13 6 0.007955649 -0.000711677 0.000307358 14 1 0.000144358 -0.000219694 0.000024380 15 1 0.000725087 0.000114565 0.000018390 16 1 0.000972307 -0.000309681 0.000063654 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955757 RMS 0.001763107 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65481 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747182 -1.198132 -0.236517 2 6 0 -1.466521 0.018492 0.287629 3 1 0 -1.225484 -2.104507 0.118363 4 1 0 -0.769431 -1.212983 -1.320080 5 6 0 -1.472322 1.182920 -0.326328 6 1 0 -1.929115 -0.079321 1.254350 7 1 0 -1.007573 1.319977 -1.283044 8 1 0 -1.937869 2.050118 0.103296 9 6 0 0.746605 -1.198498 0.236523 10 6 0 1.466541 0.017774 -0.287622 11 1 0 1.224462 -2.105106 -0.118358 12 1 0 0.768845 -1.213362 1.320086 13 6 0 1.472881 1.182211 0.326315 14 1 0 1.929120 -0.080276 -1.254326 15 1 0 1.008169 1.319509 1.283015 16 1 0 1.938858 2.049177 -0.103310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 H 1.084541 2.143333 0.000000 4 H 1.083893 2.141774 1.752689 0.000000 5 C 2.490643 1.316385 3.326538 2.687369 0.000000 6 H 2.207122 1.076155 2.426302 3.042655 2.073754 7 H 2.739324 2.090816 3.706551 2.544400 1.072419 8 H 3.476253 2.093717 4.215285 3.746876 1.073938 9 C 1.566897 2.526183 2.173464 2.172921 3.303269 10 C 2.526185 2.988942 3.451941 2.753235 3.161642 11 H 2.173464 3.451940 2.461356 2.493117 4.257584 12 H 2.172921 2.753234 2.493115 3.055613 3.670924 13 C 3.303254 3.161617 4.257573 3.670903 3.016648 14 H 3.073780 3.730651 3.991654 2.927375 3.745217 15 H 3.424726 2.967748 4.250824 4.043449 2.959979 16 H 4.216345 3.984109 5.226402 4.411014 3.526512 6 7 8 9 10 6 H 0.000000 7 H 3.040665 0.000000 8 H 2.420643 1.822222 0.000000 9 C 3.073761 3.424754 4.216355 0.000000 10 C 3.730628 2.967800 3.984125 1.507433 0.000000 11 H 3.991639 4.250844 5.226410 1.084540 2.143333 12 H 2.927347 4.043483 4.411030 1.083894 2.141776 13 C 3.745169 2.960011 3.526502 2.490645 1.316385 14 H 4.602111 3.253567 4.619017 2.207123 1.076155 15 H 3.253488 3.263108 3.256481 2.739328 2.090817 16 H 4.618978 3.256525 3.882229 3.476254 2.093717 11 12 13 14 15 11 H 0.000000 12 H 1.752688 0.000000 13 C 3.326545 2.687382 0.000000 14 H 2.426294 3.042650 2.073753 0.000000 15 H 3.706564 2.544423 1.072419 3.040665 0.000000 16 H 4.215288 3.746885 1.073938 2.420641 1.822222 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): 4.6935681 3.2747630 2.1925908 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 226.2223123200 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) = -231.684121513 A.U. after 10 cycles Convg = 0.5587D-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 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.68D-08. Inverted reduced A of dimension 313 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 0.000510125 0.001212041 -0.001130480 2 6 -0.002004616 -0.000449713 -0.000254465 3 1 0.000059655 0.000045279 -0.000300960 4 1 0.000173132 0.000259805 -0.000072909 5 6 -0.006947792 -0.000688176 -0.000173622 6 1 -0.000095403 -0.000195509 -0.000016931 7 1 -0.000667163 0.000095306 -0.000017550 8 1 -0.000823437 -0.000276752 -0.000026829 9 6 -0.000509440 0.001212411 0.001130630 10 6 0.002004110 -0.000450585 0.000254165 11 1 -0.000059622 0.000045318 0.000300998 12 1 -0.000172991 0.000259935 0.000072915 13 6 0.006947669 -0.000691662 0.000173754 14 1 0.000095189 -0.000195525 0.000016863 15 1 0.000667303 0.000094937 0.000017603 16 1 0.000823280 -0.000277110 0.000026819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947792 RMS 0.001548197 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96908 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745008 -1.193154 -0.241276 2 6 0 -1.474265 0.016203 0.286763 3 1 0 -1.223232 -2.103503 0.103756 4 1 0 -0.760746 -1.200237 -1.325087 5 6 0 -1.499751 1.180340 -0.327124 6 1 0 -1.933215 -0.088716 1.254544 7 1 0 -1.038824 1.324481 -1.284885 8 1 0 -1.977645 2.040071 0.103821 9 6 0 0.744433 -1.193518 0.241282 10 6 0 1.474283 0.015482 -0.286757 11 1 0 1.222212 -2.104101 -0.103749 12 1 0 0.760167 -1.200610 1.325093 13 6 0 1.500310 1.179617 0.327112 14 1 0 1.933209 -0.089672 -1.254523 15 1 0 1.039427 1.323995 1.284858 16 1 0 1.978627 2.039111 -0.103835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507708 0.000000 3 H 1.084657 2.142350 0.000000 4 H 1.083948 2.141704 1.752534 0.000000 5 C 2.492084 1.316329 3.323515 2.684997 0.000000 6 H 2.206603 1.076217 2.426470 3.043790 2.073661 7 H 2.741155 2.090760 3.703161 2.540303 1.072631 8 H 3.477388 2.093538 4.211692 3.744625 1.073887 9 C 1.565662 2.527472 2.172255 2.172354 3.315819 10 C 2.527473 3.003807 3.452417 2.747991 3.194277 11 H 2.172255 3.452416 2.454232 2.498150 4.271597 12 H 2.172353 2.747990 2.498150 3.055590 3.675048 13 C 3.315804 3.194253 4.271586 3.675029 3.070568 14 H 3.068744 3.741344 3.982908 2.914743 3.776006 15 H 3.442285 3.004190 4.273449 4.052675 3.011070 16 H 4.229021 4.020844 5.239871 4.414634 3.589772 6 7 8 9 10 6 H 0.000000 7 H 3.040684 0.000000 8 H 2.420304 1.822624 0.000000 9 C 3.068727 3.442311 4.229031 0.000000 10 C 3.741324 3.004237 4.020860 1.507709 0.000000 11 H 3.982896 4.273469 5.239879 1.084657 2.142350 12 H 2.914720 4.052707 4.414650 1.083948 2.141705 13 C 3.775962 3.011099 3.589764 2.492085 1.316329 14 H 4.609193 3.291463 4.655715 2.206604 1.076217 15 H 3.291393 3.304951 3.318182 2.741157 2.090760 16 H 4.655679 3.318220 3.961718 3.477389 2.093538 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 C 3.323521 2.685007 0.000000 14 H 2.426463 3.043786 2.073660 0.000000 15 H 3.703172 2.540322 1.072630 3.040684 0.000000 16 H 4.211695 3.744633 1.073887 2.420303 1.822623 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): 4.7154692 3.2133696 2.1706724 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 225.7505525734 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) = -231.685152240 A.U. after 10 cycles Convg = 0.4774D-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= 6.74D-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= 9.85D-15 1.62D-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 0.000473535 0.001115317 -0.001132550 2 6 -0.001708823 -0.000402809 -0.000268744 3 1 0.000057284 0.000049526 -0.000296898 4 1 0.000169397 0.000248647 -0.000063346 5 6 -0.006060795 -0.000666533 -0.000078192 6 1 -0.000053226 -0.000171474 -0.000012678 7 1 -0.000612249 0.000077114 -0.000014784 8 1 -0.000697390 -0.000247854 0.000000134 9 6 -0.000472947 0.001115659 0.001132655 10 6 0.001708399 -0.000403534 0.000268523 11 1 -0.000057253 0.000049565 0.000296927 12 1 -0.000169269 0.000248765 0.000063347 13 6 0.006060662 -0.000669539 0.000078294 14 1 0.000053051 -0.000171475 0.000012631 15 1 0.000612363 0.000076785 0.000014821 16 1 0.000697260 -0.000248161 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060795 RMS 0.001357688 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28336 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742700 -1.187940 -0.246603 2 6 0 -1.481714 0.013823 0.285745 3 1 0 -1.220969 -2.102402 0.087669 4 1 0 -0.751148 -1.186489 -1.330569 5 6 0 -1.526980 1.177564 -0.327644 6 1 0 -1.935757 -0.098147 1.255123 7 1 0 -1.071276 1.328755 -1.287039 8 1 0 -2.016091 2.029798 0.105486 9 6 0 0.742128 -1.188303 0.246610 10 6 0 1.481730 0.013098 -0.285740 11 1 0 1.219950 -2.102999 -0.087662 12 1 0 0.750576 -1.186855 1.330576 13 6 0 1.527538 1.176828 0.327632 14 1 0 1.935742 -0.099104 -1.255105 15 1 0 1.071884 1.328253 1.287014 16 1 0 2.017067 2.028820 -0.105500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141409 0.000000 4 H 1.084000 2.141715 1.752435 0.000000 5 C 2.493446 1.316279 3.320287 2.682633 0.000000 6 H 2.205950 1.076283 2.427119 3.045256 2.073569 7 H 2.743032 2.090731 3.699334 2.535907 1.072830 8 H 3.478409 2.093372 4.208041 3.742570 1.073840 9 C 1.564599 2.528262 2.171311 2.171950 3.328054 10 C 2.528262 3.018044 3.452443 2.741609 3.226464 11 H 2.171311 3.452442 2.447208 2.504004 4.285477 12 H 2.171950 2.741608 2.504004 3.055628 3.677966 13 C 3.328040 3.226442 4.285467 3.677948 3.124014 14 H 3.062138 3.750464 3.972540 2.899565 3.805327 15 H 3.460625 3.041567 4.297092 4.061910 3.063319 16 H 4.240727 4.056446 5.252542 4.416109 3.651610 6 7 8 9 10 6 H 0.000000 7 H 3.040718 0.000000 8 H 2.419973 1.822982 0.000000 9 C 3.062124 3.460649 4.240738 0.000000 10 C 3.750446 3.041610 4.056462 1.507903 0.000000 11 H 3.972529 4.297111 5.252550 1.084768 2.141409 12 H 2.899545 4.061939 4.416124 1.084000 2.141716 13 C 3.805287 3.063344 3.651604 2.493447 1.316279 14 H 4.614082 3.328957 4.690460 2.205950 1.076283 15 H 3.328894 3.349461 3.379906 2.743034 2.090732 16 H 4.690427 3.379939 4.038673 3.478409 2.093372 11 12 13 14 15 11 H 0.000000 12 H 1.752435 0.000000 13 C 3.320293 2.682641 0.000000 14 H 2.427113 3.045253 2.073569 0.000000 15 H 3.699344 2.535922 1.072830 3.040718 0.000000 16 H 4.208045 3.742576 1.073840 2.419972 1.822982 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): 4.7386184 3.1542869 2.1495457 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 225.3021543215 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) = -231.686058072 A.U. after 9 cycles Convg = 0.8035D-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. 22 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= 9.61D-15 1.54D-08. Inverted reduced A of dimension 313 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 0.000439077 0.001016097 -0.001101769 2 6 -0.001441059 -0.000348695 -0.000275283 3 1 0.000055895 0.000054413 -0.000286284 4 1 0.000161654 0.000234042 -0.000050670 5 6 -0.005280085 -0.000644105 -0.000015430 6 1 -0.000019194 -0.000147697 -0.000011529 7 1 -0.000559579 0.000060017 -0.000010305 8 1 -0.000590859 -0.000222436 0.000018017 9 6 -0.000438570 0.001016410 0.001101842 10 6 0.001440706 -0.000349289 0.000275122 11 1 -0.000055864 0.000054453 0.000286306 12 1 -0.000161537 0.000234149 0.000050669 13 6 0.005279944 -0.000646699 0.000015509 14 1 0.000019052 -0.000147684 0.000011499 15 1 0.000559671 0.000059724 0.000010329 16 1 0.000590749 -0.000222700 -0.000018022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280085 RMS 0.001188801 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59764 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740260 -1.182518 -0.252395 2 6 0 -1.488825 0.011398 0.284588 3 1 0 -1.218671 -2.101157 0.070360 4 1 0 -0.740794 -1.171890 -1.336390 5 6 0 -1.554018 1.174578 -0.327963 6 1 0 -1.936793 -0.107488 1.256043 7 1 0 -1.104825 1.332721 -1.289514 8 1 0 -2.053353 2.019301 0.108099 9 6 0 0.739691 -1.182879 0.252403 10 6 0 1.488838 0.010670 -0.284583 11 1 0 1.217653 -2.101753 -0.070351 12 1 0 0.740230 -1.172249 1.336397 13 6 0 1.554575 1.173829 0.327951 14 1 0 1.936771 -0.108444 -1.256027 15 1 0 1.105439 1.332202 1.289491 16 1 0 2.054324 2.018306 -0.108113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084871 2.140506 0.000000 4 H 1.084047 2.141795 1.752384 0.000000 5 C 2.494758 1.316229 3.316860 2.680330 0.000000 6 H 2.205168 1.076352 2.428222 3.046977 2.073471 7 H 2.744987 2.090729 3.695097 2.531361 1.073016 8 H 3.479342 2.093207 4.204319 3.740730 1.073798 9 C 1.563674 2.528560 2.170612 2.171686 3.339989 10 C 2.528560 3.031573 3.452015 2.734229 3.258149 11 H 2.170612 3.452015 2.440384 2.510581 4.299171 12 H 2.171686 2.734229 2.510581 3.055687 3.679846 13 C 3.339977 3.258130 4.299161 3.679830 3.177039 14 H 3.054080 3.757999 3.960684 2.882140 3.833152 15 H 3.479632 3.079701 4.321542 4.071155 3.116683 16 H 4.251564 4.090941 5.264440 4.415733 3.712188 6 7 8 9 10 6 H 0.000000 7 H 3.040762 0.000000 8 H 2.419626 1.823299 0.000000 9 C 3.054068 3.479654 4.251574 0.000000 10 C 3.757984 3.079740 4.090956 1.508024 0.000000 11 H 3.960675 4.321559 5.264448 1.084871 2.140506 12 H 2.882122 4.071181 4.415747 1.084047 2.141796 13 C 3.833116 3.116705 3.712184 2.494758 1.316229 14 H 4.616816 3.365915 4.723265 2.205169 1.076352 15 H 3.365859 3.396548 3.441767 2.744988 2.090730 16 H 4.723234 3.441796 4.113364 3.479342 2.093207 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 C 3.316865 2.680337 0.000000 14 H 2.428217 3.046974 2.073471 0.000000 15 H 3.695105 2.531374 1.073016 3.040762 0.000000 16 H 4.204322 3.740735 1.073798 2.419626 1.823299 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): 4.7630023 3.0974239 2.1291834 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 224.8765052743 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) = -231.686852866 A.U. after 9 cycles Convg = 0.6170D-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. 23 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= 9.40D-15 1.48D-08. Inverted reduced A of dimension 314 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 0.000402536 0.000917242 -0.001039253 2 6 -0.001208279 -0.000288976 -0.000274163 3 1 0.000055127 0.000059183 -0.000269029 4 1 0.000149891 0.000216097 -0.000036088 5 6 -0.004591745 -0.000621519 0.000019596 6 1 0.000006388 -0.000124326 -0.000012860 7 1 -0.000508624 0.000043802 -0.000004709 8 1 -0.000500667 -0.000200116 0.000027853 9 6 -0.000402098 0.000917526 0.001039303 10 6 0.001207990 -0.000289461 0.000274045 11 1 -0.000055096 0.000059222 0.000269045 12 1 -0.000149785 0.000216192 0.000036085 13 6 0.004591595 -0.000623760 -0.000019535 14 1 -0.000006504 -0.000124304 0.000012841 15 1 0.000508697 0.000043540 0.000004724 16 1 0.000500572 -0.000200343 -0.000027856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591745 RMS 0.001038641 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91192 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737714 -1.176912 -0.258513 2 6 0 -1.495601 0.008982 0.283312 3 1 0 -1.216304 -2.099719 0.052184 4 1 0 -0.729912 -1.156641 -1.342384 5 6 0 -1.580899 1.171361 -0.328176 6 1 0 -1.936467 -0.116591 1.257250 7 1 0 -1.139359 1.336275 -1.292322 8 1 0 -2.089619 2.008579 0.111406 9 6 0 0.737147 -1.177271 0.258521 10 6 0 1.495613 0.008251 -0.283308 11 1 0 1.215286 -2.100313 -0.052174 12 1 0 0.729355 -1.156994 1.342391 13 6 0 1.581456 1.170599 0.328165 14 1 0 1.936437 -0.117546 -1.257236 15 1 0 1.139978 1.335738 1.292300 16 1 0 2.090585 2.007567 -0.111420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084967 2.139637 0.000000 4 H 1.084088 2.141925 1.752367 0.000000 5 C 2.496037 1.316176 3.313242 2.678132 0.000000 6 H 2.204275 1.076422 2.429736 3.048864 2.073361 7 H 2.747032 2.090751 3.690484 2.526813 1.073187 8 H 3.480208 2.093036 4.200512 3.739108 1.073761 9 C 1.562862 2.528433 2.170127 2.171539 3.351660 10 C 2.528433 3.044408 3.451171 2.726091 3.289341 11 H 2.170127 3.451171 2.433828 2.517728 4.312619 12 H 2.171539 2.726092 2.517728 3.055729 3.680938 13 C 3.351648 3.289323 4.312610 3.680924 3.229748 14 H 3.044796 3.764064 3.947576 2.862933 3.859545 15 H 3.499165 3.118431 4.346529 4.080441 3.171141 16 H 4.261668 4.124425 5.275611 4.413920 3.771739 6 7 8 9 10 6 H 0.000000 7 H 3.040808 0.000000 8 H 2.419249 1.823579 0.000000 9 C 3.044785 3.499186 4.261677 0.000000 10 C 3.764051 3.118466 4.124439 1.508083 0.000000 11 H 3.947568 4.346545 5.275619 1.084967 2.139637 12 H 2.862917 4.080465 4.413932 1.084088 2.141926 13 C 3.859513 3.171161 3.771736 2.496037 1.316177 14 H 4.617578 3.402256 4.754232 2.204276 1.076422 15 H 3.402206 3.446106 3.503930 2.747033 2.090751 16 H 4.754204 3.503955 4.186139 3.480208 2.093036 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 C 3.313246 2.678137 0.000000 14 H 2.429731 3.048862 2.073361 0.000000 15 H 3.690491 2.526823 1.073187 3.040808 0.000000 16 H 4.200516 3.739112 1.073761 2.419248 1.823578 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): 4.7886538 3.0425688 2.1095030 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 224.4715924385 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) = -231.687548080 A.U. after 9 cycles Convg = 0.5268D-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= 9.24D-15 1.48D-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 0.000361764 0.000820564 -0.000948584 2 6 -0.001011705 -0.000225248 -0.000265612 3 1 0.000054387 0.000063021 -0.000245632 4 1 0.000134525 0.000195243 -0.000021113 5 6 -0.003982699 -0.000598949 0.000031596 6 1 0.000023936 -0.000101506 -0.000015759 7 1 -0.000458974 0.000028383 0.000001223 8 1 -0.000424062 -0.000180329 0.000030923 9 6 -0.000361383 0.000820817 0.000948620 10 6 0.001011475 -0.000225644 0.000265525 11 1 -0.000054355 0.000063059 0.000245645 12 1 -0.000134431 0.000195326 0.000021109 13 6 0.003982540 -0.000600885 -0.000031549 14 1 -0.000024029 -0.000101478 0.000015747 15 1 0.000459032 0.000028150 -0.000001214 16 1 0.000423980 -0.000180525 -0.000030926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982699 RMS 0.000904406 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.22622 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735102 -1.171142 -0.264787 2 6 0 -1.502081 0.006637 0.281951 3 1 0 -1.213833 -2.098040 0.033577 4 1 0 -0.718784 -1.140982 -1.348367 5 6 0 -1.607681 1.167885 -0.328400 6 1 0 -1.934976 -0.125289 1.258698 7 1 0 -1.174773 1.339281 -1.295498 8 1 0 -2.125105 1.997628 0.115097 9 6 0 0.734537 -1.171499 0.264795 10 6 0 1.502091 0.005904 -0.281947 11 1 0 1.212817 -2.098632 -0.033566 12 1 0 0.718234 -1.141328 1.348375 13 6 0 1.608237 1.167110 0.328389 14 1 0 1.934938 -0.126243 -1.258685 15 1 0 1.175396 1.338727 1.295478 16 1 0 2.126065 1.996598 -0.115111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085055 2.138795 0.000000 4 H 1.084123 2.142083 1.752371 0.000000 5 C 2.497296 1.316121 3.309442 2.676067 0.000000 6 H 2.203296 1.076493 2.431607 3.050827 2.073234 7 H 2.749163 2.090793 3.685532 2.522385 1.073342 8 H 3.481023 2.092855 4.196613 3.737691 1.073727 9 C 1.562145 2.527996 2.169813 2.171489 3.363121 10 C 2.527996 3.056637 3.449982 2.717514 3.320096 11 H 2.169813 3.449982 2.427579 2.525248 4.325768 12 H 2.171489 2.717514 2.525248 3.055723 3.681565 13 C 3.363111 3.320080 4.325760 3.681552 3.282301 14 H 3.034594 3.768862 3.933533 2.842530 3.884630 15 H 3.519072 3.157623 4.371748 4.089840 3.226714 16 H 4.271212 4.157048 5.286123 4.411179 3.830551 6 7 8 9 10 6 H 0.000000 7 H 3.040854 0.000000 8 H 2.418832 1.823822 0.000000 9 C 3.034584 3.519090 4.271221 0.000000 10 C 3.768849 3.157654 4.157061 1.508093 0.000000 11 H 3.933526 4.371762 5.286129 1.085055 2.138795 12 H 2.842516 4.089861 4.411190 1.084123 2.142084 13 C 3.884601 3.226732 3.830547 2.497296 1.316121 14 H 4.616650 3.437938 4.783519 2.203296 1.076493 15 H 3.437894 3.498064 3.566617 2.749164 2.090793 16 H 4.783494 3.566639 4.257398 3.481023 2.092855 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 C 3.309446 2.676072 0.000000 14 H 2.431603 3.050825 2.073234 0.000000 15 H 3.685538 2.522393 1.073342 3.040854 0.000000 16 H 4.196616 3.737695 1.073727 2.418832 1.823822 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): 4.8156462 2.9894232 2.0903796 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 224.0842843263 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) = -231.688153157 A.U. after 9 cycles Convg = 0.5079D-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. 22 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= 9.12D-15 1.50D-08. Inverted reduced A of dimension 313 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 0.000316268 0.000727166 -0.000835777 2 6 -0.000848261 -0.000159002 -0.000250243 3 1 0.000053029 0.000065162 -0.000217186 4 1 0.000116392 0.000172193 -0.000007286 5 6 -0.003441060 -0.000576460 0.000025241 6 1 0.000034620 -0.000079354 -0.000019205 7 1 -0.000410617 0.000013709 0.000006679 8 1 -0.000358547 -0.000162408 0.000028756 9 6 -0.000315937 0.000727385 0.000835802 10 6 0.000848086 -0.000159325 0.000250179 11 1 -0.000052996 0.000065198 0.000217196 12 1 -0.000116310 0.000172263 0.000007282 13 6 0.003440893 -0.000578130 -0.000025204 14 1 -0.000034694 -0.000079323 0.000019200 15 1 0.000410661 0.000013501 -0.000006675 16 1 0.000358474 -0.000162575 -0.000028758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441060 RMS 0.000783659 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54053 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732483 -1.165227 -0.271028 2 6 0 -1.508319 0.004437 0.280547 3 1 0 -1.211239 -2.096078 0.015027 4 1 0 -0.707731 -1.125177 -1.354157 5 6 0 -1.634437 1.164112 -0.328774 6 1 0 -1.932513 -0.133380 1.260370 7 1 0 -1.210999 1.341567 -1.299121 8 1 0 -2.160024 1.986449 0.118826 9 6 0 0.731921 -1.165582 0.271036 10 6 0 1.508327 0.003701 -0.280544 11 1 0 1.210224 -2.096668 -0.015015 12 1 0 0.707189 -1.125516 1.354164 13 6 0 1.634992 1.163324 0.328763 14 1 0 1.932469 -0.134332 -1.260359 15 1 0 1.211626 1.340995 1.299102 16 1 0 2.160979 1.985403 -0.118841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137971 0.000000 4 H 1.084151 2.142247 1.752380 0.000000 5 C 2.498534 1.316064 3.305471 2.674142 0.000000 6 H 2.202263 1.076563 2.433783 3.052786 2.073092 7 H 2.751357 2.090853 3.680270 2.518160 1.073482 8 H 3.481798 2.092665 4.192612 3.736449 1.073697 9 C 1.561510 2.527392 2.169617 2.171517 3.374448 10 C 2.527392 3.068383 3.448547 2.708860 3.350499 11 H 2.169617 3.448547 2.421650 2.532913 4.338575 12 H 2.171516 2.708860 2.532913 3.055651 3.682104 13 C 3.374439 3.350485 4.338568 3.682093 3.334895 14 H 3.023820 3.772621 3.918923 2.821565 3.908532 15 H 3.539211 3.197177 4.396885 4.099478 3.283496 16 H 4.280392 4.188972 5.296062 4.408085 3.888930 6 7 8 9 10 6 H 0.000000 7 H 3.040895 0.000000 8 H 2.418379 1.824033 0.000000 9 C 3.023811 3.539227 4.280399 0.000000 10 C 3.772610 3.197205 4.188983 1.508068 0.000000 11 H 3.918917 4.396898 5.296068 1.085136 2.137972 12 H 2.821553 4.099496 4.408095 1.084151 2.142248 13 C 3.908507 3.283511 3.888928 2.498534 1.316064 14 H 4.614343 3.472920 4.811274 2.202263 1.076563 15 H 3.472880 3.552447 3.630109 2.751357 2.090853 16 H 4.811252 3.630128 4.327535 3.481798 2.092665 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 C 3.305474 2.674146 0.000000 14 H 2.433780 3.052784 2.073092 0.000000 15 H 3.680276 2.518167 1.073482 3.040895 0.000000 16 H 4.192615 3.736451 1.073697 2.418379 1.824033 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): 4.8440772 2.9376556 2.0716707 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 223.7108542845 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) = -231.688676088 A.U. after 9 cycles Convg = 0.5295D-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= 9.10D-15 1.54D-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 0.000267056 0.000637660 -0.000708607 2 6 -0.000711988 -0.000091572 -0.000229109 3 1 0.000050481 0.000065046 -0.000185276 4 1 0.000096633 0.000147880 0.000004072 5 6 -0.002956572 -0.000554248 0.000005218 6 1 0.000040152 -0.000057944 -0.000022378 7 1 -0.000363919 -0.000000287 0.000011096 8 1 -0.000302004 -0.000145676 0.000023010 9 6 -0.000266768 0.000637845 0.000708627 10 6 0.000711864 -0.000091837 0.000229061 11 1 -0.000050449 0.000065080 0.000185283 12 1 -0.000096563 0.000147937 -0.000004076 13 6 0.002956397 -0.000555684 -0.000005190 14 1 -0.000040209 -0.000057912 0.000022377 15 1 0.000363950 -0.000000471 -0.000011097 16 1 0.000301939 -0.000145817 -0.000023011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956572 RMS 0.000674536 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85483 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729928 -1.159190 -0.277041 2 6 0 -1.514356 0.002467 0.279159 3 1 0 -1.208525 -2.093801 -0.002946 4 1 0 -0.697098 -1.109508 -1.359578 5 6 0 -1.661246 1.159997 -0.329460 6 1 0 -1.929206 -0.140610 1.262298 7 1 0 -1.248027 1.342903 -1.303333 8 1 0 -2.194555 1.975061 0.122223 9 6 0 0.729369 -1.159543 0.277049 10 6 0 1.514363 0.001729 -0.279157 11 1 0 1.207511 -2.094389 0.002959 12 1 0 0.696564 -1.109841 1.359586 13 6 0 1.661800 1.159196 0.329450 14 1 0 1.929155 -0.141559 -1.262288 15 1 0 1.248657 1.342313 1.303315 16 1 0 2.195505 1.973998 -0.122237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085210 2.137161 0.000000 4 H 1.084174 2.142396 1.752381 0.000000 5 C 2.499745 1.316005 3.301328 2.672335 0.000000 6 H 2.201213 1.076630 2.436223 3.054683 2.072938 7 H 2.753574 2.090929 3.674711 2.514161 1.073607 8 H 3.482538 2.092469 4.188503 3.735328 1.073669 9 C 1.560949 2.526772 2.169485 2.171603 3.385729 10 C 2.526772 3.079749 3.446978 2.700503 3.380622 11 H 2.169485 3.446978 2.416043 2.540479 4.351011 12 H 2.171603 2.700503 2.540479 3.055511 3.682976 13 C 3.385721 3.380610 4.351005 3.682966 3.387743 14 H 3.012807 3.775524 3.904130 2.800643 3.931310 15 H 3.559472 3.237025 4.421645 4.109549 3.341667 16 H 4.289404 4.220323 5.305529 4.405244 3.947160 6 7 8 9 10 6 H 0.000000 7 H 3.040934 0.000000 8 H 2.417900 1.824211 0.000000 9 C 3.012800 3.559486 4.289411 0.000000 10 C 3.775514 3.237048 4.220333 1.508023 0.000000 11 H 3.904124 4.421656 5.305535 1.085210 2.137161 12 H 2.800632 4.109565 4.405253 1.084174 2.142396 13 C 3.931288 3.341680 3.947158 2.499745 1.316005 14 H 4.610910 3.507107 4.837555 2.201213 1.076630 15 H 3.507073 3.609439 3.694734 2.753574 2.090929 16 H 4.837535 3.694751 4.396861 3.482538 2.092469 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 C 3.301331 2.672338 0.000000 14 H 2.436220 3.054681 2.072938 0.000000 15 H 3.674717 2.514167 1.073607 3.040934 0.000000 16 H 4.188506 3.735330 1.073669 2.417900 1.824211 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): 4.8740474 2.8869619 2.0532456 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 223.3476627936 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) = -231.689124019 A.U. after 9 cycles Convg = 0.6688D-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 4.24D-06. 21 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= 9.05D-15 1.57D-08. Inverted reduced A of dimension 312 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 0.000216190 0.000552381 -0.000575717 2 6 -0.000595852 -0.000024043 -0.000203760 3 1 0.000046375 0.000062399 -0.000151777 4 1 0.000076548 0.000123320 0.000012054 5 6 -0.002521033 -0.000532823 -0.000023748 6 1 0.000042516 -0.000037279 -0.000024925 7 1 -0.000319579 -0.000013706 0.000014362 8 1 -0.000252767 -0.000129514 0.000015358 9 6 -0.000215941 0.000552531 0.000575733 10 6 0.000595776 -0.000024260 0.000203724 11 1 -0.000046344 0.000062430 0.000151783 12 1 -0.000076489 0.000123366 -0.000012058 13 6 0.002520851 -0.000534052 0.000023769 14 1 -0.000042558 -0.000037246 0.000024926 15 1 0.000319599 -0.000013869 -0.000014365 16 1 0.000252709 -0.000129634 -0.000015359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521033 RMS 0.000575842 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16912 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727513 -1.153064 -0.282627 2 6 0 -1.520196 0.000833 0.277859 3 1 0 -1.205729 -2.091184 -0.019805 4 1 0 -0.687239 -1.094277 -1.364474 5 6 0 -1.688174 1.155484 -0.330651 6 1 0 -1.925046 -0.146649 1.264580 7 1 0 -1.285922 1.342992 -1.308357 8 1 0 -2.228796 1.963509 0.124903 9 6 0 0.726957 -1.153416 0.282635 10 6 0 1.520201 0.000093 -0.277857 11 1 0 1.204716 -2.091769 0.019818 12 1 0 0.686711 -1.094604 1.364482 13 6 0 1.688727 1.154670 0.330641 14 1 0 1.924990 -0.147595 -1.264572 15 1 0 1.286555 1.342383 1.308341 16 1 0 2.229741 1.962431 -0.124917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085280 2.136358 0.000000 4 H 1.084192 2.142508 1.752367 0.000000 5 C 2.500913 1.315948 3.297003 2.670596 0.000000 6 H 2.200184 1.076696 2.438910 3.056484 2.072781 7 H 2.755765 2.091018 3.668836 2.510349 1.073721 8 H 3.483240 2.092273 4.184273 3.734260 1.073642 9 C 1.560451 2.526265 2.169367 2.171732 3.397057 10 C 2.526264 3.090766 3.445391 2.692800 3.410481 11 H 2.169367 3.445391 2.410771 2.547696 4.363060 12 H 2.171732 2.692800 2.547695 3.055314 3.684623 13 C 3.397050 3.410471 4.363055 3.684615 3.441041 14 H 3.001826 3.777623 3.889522 2.780275 3.952870 15 H 3.579792 3.277118 4.445766 4.120330 3.401505 16 H 4.298434 4.251132 5.314630 4.403264 4.005440 6 7 8 9 10 6 H 0.000000 7 H 3.040973 0.000000 8 H 2.417415 1.824360 0.000000 9 C 3.001820 3.579804 4.298440 0.000000 10 C 3.777615 3.277138 4.251141 1.507969 0.000000 11 H 3.889517 4.445775 5.314634 1.085280 2.136359 12 H 2.780266 4.120343 4.403271 1.084192 2.142509 13 C 3.952851 3.401517 4.005438 2.500913 1.315948 14 H 4.606452 3.540300 4.862237 2.200184 1.076696 15 H 3.540270 3.669434 3.760853 2.755764 2.091019 16 H 4.862220 3.760867 4.465531 3.483240 2.092273 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 C 3.297005 2.670599 0.000000 14 H 2.438907 3.056483 2.072781 0.000000 15 H 3.668841 2.510353 1.073721 3.040973 0.000000 16 H 4.184276 3.734262 1.073642 2.417415 1.824359 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): 4.9056295 2.8371272 2.0350162 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 222.9918734769 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) = -231.689503795 A.U. after 9 cycles Convg = 0.7959D-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. 21 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= 9.05D-15 1.59D-08. Inverted reduced A of dimension 312 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 0.000166366 0.000471615 -0.000445441 2 6 -0.000493522 0.000042918 -0.000176300 3 1 0.000040591 0.000057214 -0.000118570 4 1 0.000057408 0.000099472 0.000016243 5 6 -0.002128559 -0.000513086 -0.000057024 6 1 0.000043616 -0.000017296 -0.000027139 7 1 -0.000278522 -0.000026741 0.000017069 8 1 -0.000209673 -0.000113473 0.000007332 9 6 -0.000166154 0.000471733 0.000445454 10 6 0.000493492 0.000042743 0.000176273 11 1 -0.000040564 0.000057240 0.000118575 12 1 -0.000057361 0.000099506 -0.000016246 13 6 0.002128371 -0.000514127 0.000057040 14 1 -0.000043645 -0.000017264 0.000027143 15 1 0.000278532 -0.000026883 -0.000017075 16 1 0.000209622 -0.000113572 -0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128559 RMS 0.000487052 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48339 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725323 -1.146902 -0.287591 2 6 0 -1.525774 -0.000333 0.276730 3 1 0 -1.202931 -2.088213 -0.034995 4 1 0 -0.678508 -1.079817 -1.368707 5 6 0 -1.715253 1.150509 -0.332561 6 1 0 -1.919840 -0.151068 1.267387 7 1 0 -1.324831 1.341449 -1.314506 8 1 0 -2.262729 1.951882 0.126481 9 6 0 0.724770 -1.147253 0.287599 10 6 0 1.525778 -0.001076 -0.276728 11 1 0 1.201920 -2.088797 0.035009 12 1 0 0.677987 -1.080139 1.368714 13 6 0 1.715804 1.149683 0.332552 14 1 0 1.919780 -0.152011 -1.267380 15 1 0 1.325465 1.340821 1.314491 16 1 0 2.263669 1.950787 -0.126495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135566 0.000000 4 H 1.084207 2.142570 1.752332 0.000000 5 C 2.502016 1.315894 3.292468 2.668856 0.000000 6 H 2.199207 1.076760 2.441862 3.058181 2.072630 7 H 2.757872 2.091122 3.662593 2.506631 1.073826 8 H 3.483897 2.092086 4.179907 3.733168 1.073615 9 C 1.560004 2.525963 2.169217 2.171885 3.408522 10 C 2.525963 3.101336 3.443897 2.686071 3.439992 11 H 2.169217 3.443897 2.405870 2.554304 4.374713 12 H 2.171885 2.686071 2.554304 3.055087 3.687510 13 C 3.408516 3.439983 4.374708 3.687503 3.494929 14 H 2.991047 3.778772 3.875431 2.760831 3.972897 15 H 3.600162 3.317410 4.469024 4.132184 3.463375 16 H 4.307634 4.281278 5.323459 4.402733 4.063832 6 7 8 9 10 6 H 0.000000 7 H 3.041022 0.000000 8 H 2.416949 1.824479 0.000000 9 C 2.991042 3.600172 4.307638 0.000000 10 C 3.778766 3.317427 4.281286 1.507912 0.000000 11 H 3.875427 4.469032 5.323463 1.085348 2.135566 12 H 2.760824 4.132196 4.402739 1.084207 2.142570 13 C 3.972881 3.463385 4.063831 2.502016 1.315894 14 H 4.600840 3.572134 4.884936 2.199207 1.076760 15 H 3.572109 3.733054 3.828826 2.757872 2.091122 16 H 4.884921 3.828838 4.533463 3.483897 2.092086 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 C 3.292470 2.668858 0.000000 14 H 2.441859 3.058180 2.072630 0.000000 15 H 3.662597 2.506634 1.073826 3.041022 0.000000 16 H 4.179909 3.733169 1.073615 2.416949 1.824479 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): 4.9388309 2.7880795 2.0169637 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 222.6420968276 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) = -231.689822384 A.U. after 9 cycles Convg = 0.9671D-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. 21 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= 9.07D-15 1.62D-08. Inverted reduced A of dimension 312 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 0.000120265 0.000395767 -0.000324820 2 6 -0.000400962 0.000109050 -0.000149142 3 1 0.000033298 0.000049738 -0.000087302 4 1 0.000040273 0.000077130 0.000016734 5 6 -0.001775583 -0.000496427 -0.000090260 6 1 0.000044996 0.000002182 -0.000030174 7 1 -0.000241740 -0.000039685 0.000020638 8 1 -0.000172123 -0.000097231 0.000000194 9 6 -0.000120087 0.000395855 0.000324830 10 6 0.000400975 0.000108914 0.000149122 11 1 -0.000033274 0.000049760 0.000087306 12 1 -0.000040236 0.000077154 -0.000016737 13 6 0.001775390 -0.000497300 0.000090271 14 1 -0.000045012 0.000002214 0.000030180 15 1 0.000241740 -0.000039810 -0.000020646 16 1 0.000172079 -0.000097313 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775583 RMS 0.000408269 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79763 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723441 -1.140785 -0.291736 2 6 0 -1.530945 -0.000870 0.275861 3 1 0 -1.200260 -2.084889 -0.047934 4 1 0 -0.671262 -1.066513 -1.372151 5 6 0 -1.742459 1.145007 -0.335430 6 1 0 -1.913188 -0.153321 1.270949 7 1 0 -1.364959 1.337802 -1.322165 8 1 0 -2.296184 1.940321 0.126578 9 6 0 0.722891 -1.141135 0.291744 10 6 0 1.530947 -0.001615 -0.275860 11 1 0 1.199251 -2.085471 0.047948 12 1 0 0.670748 -1.066830 1.372159 13 6 0 1.743008 1.144168 0.335421 14 1 0 1.913124 -0.154260 -1.270943 15 1 0 1.365594 1.337155 1.322150 16 1 0 2.297119 1.939210 -0.126593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134790 0.000000 4 H 1.084222 2.142567 1.752279 0.000000 5 C 2.503029 1.315846 3.287684 2.667034 0.000000 6 H 2.198310 1.076824 2.445132 3.059784 2.072500 7 H 2.759841 2.091239 3.655900 2.502887 1.073928 8 H 3.484498 2.091913 4.175383 3.731972 1.073587 9 C 1.559591 2.525911 2.169000 2.172045 3.420196 10 C 2.525911 3.111202 3.442597 2.680595 3.468930 11 H 2.169000 3.442597 2.401425 2.560035 4.385958 12 H 2.172045 2.680595 2.560034 3.054870 3.692107 13 C 3.420191 3.468923 4.385954 3.692101 3.549440 14 H 2.980529 3.778590 3.862155 2.742535 3.990810 15 H 3.620619 3.357822 4.491227 4.145559 3.527674 16 H 4.317109 4.310447 5.332093 4.404211 4.122204 6 7 8 9 10 6 H 0.000000 7 H 3.041092 0.000000 8 H 2.416528 1.824573 0.000000 9 C 2.980525 3.620627 4.317113 0.000000 10 C 3.778584 3.357836 4.310453 1.507858 0.000000 11 H 3.862151 4.491233 5.332096 1.085416 2.134791 12 H 2.742529 4.145568 4.404216 1.084222 2.142567 13 C 3.990797 3.527682 4.122202 2.503029 1.315846 14 H 4.593678 3.602041 4.904958 2.198310 1.076824 15 H 3.602020 3.801095 3.898951 2.759841 2.091239 16 H 4.904946 3.898961 4.600276 3.484498 2.091913 11 12 13 14 15 11 H 0.000000 12 H 1.752279 0.000000 13 C 3.287686 2.667036 0.000000 14 H 2.445131 3.059783 2.072500 0.000000 15 H 3.655903 2.502889 1.073928 3.041092 0.000000 16 H 4.175385 3.731973 1.073587 2.416528 1.824573 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): 4.9735482 2.7399329 1.9991583 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 222.2988559962 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) = -231.690087153 A.U. after 10 cycles Convg = 0.1962D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.63D-08. Inverted reduced A of dimension 313 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 0.000080115 0.000325510 -0.000218870 2 6 -0.000317310 0.000174364 -0.000124676 3 1 0.000024948 0.000040459 -0.000059233 4 1 0.000025850 0.000056900 0.000014131 5 6 -0.001460607 -0.000484560 -0.000119741 6 1 0.000047678 0.000021411 -0.000036143 7 1 -0.000210178 -0.000052963 0.000027471 8 1 -0.000139984 -0.000080682 -0.000005251 9 6 -0.000079968 0.000325571 0.000218878 10 6 0.000317365 0.000174263 0.000124662 11 1 -0.000024928 0.000040476 0.000059235 12 1 -0.000025824 0.000056916 -0.000014133 13 6 0.001460407 -0.000485284 0.000119749 14 1 -0.000047682 0.000021443 0.000036152 15 1 0.000210169 -0.000053073 -0.000027482 16 1 0.000139948 -0.000080749 0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460607 RMS 0.000340176 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.11181 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721952 -1.134832 -0.294869 2 6 0 -1.535481 -0.000588 0.275343 3 1 0 -1.197885 -2.081228 -0.058009 4 1 0 -0.665850 -1.054816 -1.374697 5 6 0 -1.769675 1.138919 -0.339492 6 1 0 -1.904531 -0.152760 1.275514 7 1 0 -1.406497 1.331518 -1.331736 8 1 0 -2.328818 1.929030 0.124846 9 6 0 0.721404 -1.135180 0.294878 10 6 0 1.535483 -0.001334 -0.275342 11 1 0 1.196879 -2.081808 0.058023 12 1 0 0.665341 -1.055130 1.374705 13 6 0 1.770223 1.138066 0.339483 14 1 0 1.904465 -0.153694 -1.275509 15 1 0 1.407131 1.330850 1.331723 16 1 0 2.329748 1.927903 -0.124861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134047 0.000000 4 H 1.084240 2.142495 1.752213 0.000000 5 C 2.503929 1.315806 3.282609 2.665062 0.000000 6 H 2.197513 1.076892 2.448799 3.061316 2.072406 7 H 2.761625 2.091374 3.648662 2.498999 1.074030 8 H 3.485029 2.091760 4.170685 3.730607 1.073557 9 C 1.559191 2.526106 2.168688 2.172191 3.432117 10 C 2.526106 3.119948 3.441583 2.676616 3.496908 11 H 2.168688 3.441583 2.397574 2.564597 4.396765 12 H 2.172191 2.676616 2.564597 3.054715 3.698869 13 C 3.432113 3.496902 4.396762 3.698864 3.604426 14 H 2.970244 3.776482 3.849970 2.725506 4.005782 15 H 3.641206 3.398181 4.512177 4.160933 3.594704 16 H 4.326906 4.338114 5.340580 4.408210 4.180172 6 7 8 9 10 6 H 0.000000 7 H 3.041196 0.000000 8 H 2.416176 1.824645 0.000000 9 C 2.970241 3.641213 4.326910 0.000000 10 C 3.776477 3.398192 4.338119 1.507806 0.000000 11 H 3.849968 4.512182 5.340583 1.085487 2.134047 12 H 2.725501 4.160940 4.408214 1.084240 2.142495 13 C 4.005771 3.594710 4.180170 2.503928 1.315806 14 H 4.584340 3.629254 4.921323 2.197513 1.076892 15 H 3.629237 3.874340 3.971358 2.761625 2.091374 16 H 4.921313 3.971366 4.665253 3.485029 2.091760 11 12 13 14 15 11 H 0.000000 12 H 1.752213 0.000000 13 C 3.282611 2.665063 0.000000 14 H 2.448798 3.061315 2.072406 0.000000 15 H 3.648665 2.499001 1.074030 3.041196 0.000000 16 H 4.170686 3.730608 1.073557 2.416176 1.824645 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): 5.0095205 2.6930164 1.9817668 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 221.9647975696 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) = -231.690305997 A.U. after 10 cycles Convg = 0.2029D-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 1.43D-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. 22 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= 9.02D-15 1.63D-08. Inverted reduced A of dimension 313 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 0.000047312 0.000261750 -0.000130503 2 6 -0.000244661 0.000238469 -0.000104744 3 1 0.000016338 0.000030242 -0.000035247 4 1 0.000014422 0.000039245 0.000009628 5 6 -0.001183745 -0.000478921 -0.000142796 6 1 0.000052227 0.000040621 -0.000048013 7 1 -0.000184668 -0.000067034 0.000040775 8 1 -0.000113301 -0.000064013 -0.000008804 9 6 -0.000047194 0.000261791 0.000130509 10 6 0.000244756 0.000238398 0.000104734 11 1 -0.000016323 0.000030253 0.000035249 12 1 -0.000014404 0.000039255 -0.000009629 13 6 0.001183538 -0.000479513 0.000142802 14 1 -0.000052219 0.000040655 0.000048024 15 1 0.000184650 -0.000067132 -0.000040788 16 1 0.000113272 -0.000064066 0.000008804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183745 RMS 0.000283928 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42591 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720931 -1.129193 -0.296818 2 6 0 -1.539111 0.000702 0.275241 3 1 0 -1.196000 -2.077269 -0.064631 4 1 0 -0.662582 -1.045221 -1.376252 5 6 0 -1.796669 1.132216 -0.344926 6 1 0 -1.893279 -0.148729 1.281269 7 1 0 -1.449499 1.322091 -1.343522 8 1 0 -2.360128 1.918267 0.121013 9 6 0 0.720386 -1.129540 0.296826 10 6 0 1.539114 -0.000045 -0.275240 11 1 0 1.194995 -2.077848 0.064646 12 1 0 0.662078 -1.045533 1.376260 13 6 0 1.797214 1.131350 0.344917 14 1 0 1.893213 -0.149656 -1.281265 15 1 0 1.450131 1.321403 1.343510 16 1 0 2.361053 1.917126 -0.121027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085564 2.133355 0.000000 4 H 1.084267 2.142356 1.752144 0.000000 5 C 2.504695 1.315775 3.277218 2.662896 0.000000 6 H 2.196831 1.076966 2.452940 3.062798 2.072356 7 H 2.763186 2.091529 3.640807 2.494890 1.074139 8 H 3.485479 2.091628 4.165809 3.729038 1.073528 9 C 1.558783 2.526507 2.168266 2.172303 3.444263 10 C 2.526507 3.127059 3.440939 2.674338 3.523396 11 H 2.168266 3.440939 2.394488 2.567704 4.407075 12 H 2.172303 2.674338 2.567703 3.054676 3.708167 13 C 3.444260 3.523391 4.407073 3.708164 3.659492 14 H 2.960131 3.771759 3.839157 2.709824 4.016859 15 H 3.661912 3.438171 4.531649 4.178704 3.664467 16 H 4.337001 4.363598 5.348924 4.415139 4.237082 6 7 8 9 10 6 H 0.000000 7 H 3.041345 0.000000 8 H 2.415909 1.824701 0.000000 9 C 2.960128 3.661917 4.337004 0.000000 10 C 3.771756 3.438179 4.363602 1.507758 0.000000 11 H 3.839155 4.531653 5.348926 1.085564 2.133355 12 H 2.709820 4.178710 4.415142 1.084267 2.142356 13 C 4.016851 3.664472 4.237082 2.504695 1.315776 14 H 4.572100 3.652895 4.932910 2.196831 1.076966 15 H 3.652882 3.953226 4.045840 2.763185 2.091529 16 H 4.932902 4.045846 4.727381 3.485479 2.091628 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 C 3.277220 2.662897 0.000000 14 H 2.452938 3.062797 2.072356 0.000000 15 H 3.640809 2.494891 1.074139 3.041345 0.000000 16 H 4.165810 3.729038 1.073528 2.415909 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): 5.0463051 2.6478648 1.9650398 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 221.6444866311 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) = -231.690487251 A.U. after 10 cycles Convg = 0.1986D-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 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 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 1.61D-08. Inverted reduced A of dimension 313 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 0.000022293 0.000205374 -0.000060835 2 6 -0.000186490 0.000299688 -0.000090114 3 1 0.000008633 0.000020532 -0.000015975 4 1 0.000005819 0.000024547 0.000005150 5 6 -0.000946115 -0.000479606 -0.000158213 6 1 0.000058770 0.000059692 -0.000068890 7 1 -0.000165695 -0.000082026 0.000063767 8 1 -0.000091928 -0.000047907 -0.000011034 9 6 -0.000022200 0.000205397 0.000060839 10 6 0.000186622 0.000299639 0.000090107 11 1 -0.000008622 0.000020538 0.000015976 12 1 -0.000005808 0.000024552 -0.000005151 13 6 0.000945899 -0.000480083 0.000158217 14 1 -0.000058751 0.000059729 0.000068903 15 1 0.000165668 -0.000082114 -0.000063781 16 1 0.000091907 -0.000047951 0.000011034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946115 RMS 0.000240798 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.73992 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720423 -1.124023 -0.297476 2 6 0 -1.541595 0.003139 0.275570 3 1 0 -1.194767 -2.073075 -0.067388 4 1 0 -0.661638 -1.038148 -1.376775 5 6 0 -1.823107 1.124920 -0.351778 6 1 0 -1.879027 -0.140750 1.288223 7 1 0 -1.493769 1.309204 -1.357560 8 1 0 -2.389558 1.908296 0.114973 9 6 0 0.719880 -1.124370 0.297485 10 6 0 1.541598 0.002391 -0.275569 11 1 0 1.193764 -2.073653 0.067404 12 1 0 0.661136 -1.038458 1.376782 13 6 0 1.823649 1.124042 0.351769 14 1 0 1.878964 -0.141671 -1.288220 15 1 0 1.494396 1.308494 1.357548 16 1 0 2.390478 1.907140 -0.114988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085652 2.132739 0.000000 4 H 1.084304 2.142159 1.752082 0.000000 5 C 2.505316 1.315753 3.271523 2.660544 0.000000 6 H 2.196277 1.077047 2.457595 3.064241 2.072354 7 H 2.764496 2.091699 3.632321 2.490557 1.074254 8 H 3.485840 2.091520 4.160780 3.727271 1.073499 9 C 1.558349 2.527059 2.167728 2.172365 3.456535 10 C 2.527059 3.132065 3.440725 2.673877 3.547833 11 H 2.167728 3.440725 2.392331 2.569131 4.416797 12 H 2.172365 2.673877 2.569131 3.054800 3.720160 13 C 3.456533 3.547829 4.416795 3.720158 3.714002 14 H 2.950153 3.763858 3.829957 2.695583 4.023246 15 H 3.682617 3.477337 4.549401 4.199015 3.736485 16 H 4.347293 4.386223 5.357085 4.425182 4.292114 6 7 8 9 10 6 H 0.000000 7 H 3.041539 0.000000 8 H 2.415729 1.824747 0.000000 9 C 2.950151 3.682621 4.347295 0.000000 10 C 3.763856 3.477343 4.386226 1.507713 0.000000 11 H 3.829956 4.549404 5.357086 1.085652 2.132739 12 H 2.695580 4.199019 4.425184 1.084304 2.142159 13 C 4.023239 3.736489 4.292113 2.505316 1.315753 14 H 4.556375 3.672216 4.938784 2.196277 1.077047 15 H 3.672207 4.037443 4.121753 2.764496 2.091699 16 H 4.938778 4.121758 4.785564 3.485840 2.091520 11 12 13 14 15 11 H 0.000000 12 H 1.752082 0.000000 13 C 3.271524 2.660544 0.000000 14 H 2.457594 3.064241 2.072354 0.000000 15 H 3.632323 2.490558 1.074254 3.041539 0.000000 16 H 4.160781 3.727271 1.073499 2.415729 1.824747 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): 5.0833450 2.6051116 1.9492539 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 221.3434076353 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) = -231.690639264 A.U. after 10 cycles Convg = 0.2174D-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= 5.63D-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. 21 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= 9.07D-15 1.57D-08. Inverted reduced A of dimension 312 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 0.000004455 0.000156961 -0.000009570 2 6 -0.000145114 0.000354098 -0.000080341 3 1 0.000003208 0.000013309 -0.000001810 4 1 -0.000000497 0.000013078 0.000003077 5 6 -0.000748936 -0.000484148 -0.000166329 6 1 0.000066833 0.000077719 -0.000099989 7 1 -0.000152918 -0.000097183 0.000097497 8 1 -0.000075140 -0.000033596 -0.000013055 9 6 -0.000004384 0.000156972 0.000009573 10 6 0.000145278 0.000354063 0.000080337 11 1 -0.000003202 0.000013312 0.000001811 12 1 0.000000503 0.000013079 -0.000003077 13 6 0.000748710 -0.000484528 0.000166332 14 1 -0.000066804 0.000077759 0.000100003 15 1 0.000152881 -0.000097265 -0.000097513 16 1 0.000075125 -0.000033631 0.000013055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748936 RMS 0.000211227 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05390 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720420 -1.119428 -0.296866 2 6 0 -1.542816 0.006746 0.276268 3 1 0 -1.194259 -2.068715 -0.066242 4 1 0 -0.662963 -1.033778 -1.376304 5 6 0 -1.848661 1.117111 -0.359902 6 1 0 -1.861743 -0.128739 1.296141 7 1 0 -1.538872 1.292879 -1.373515 8 1 0 -2.416696 1.899290 0.106871 9 6 0 0.719879 -1.119775 0.296874 10 6 0 1.542820 0.005998 -0.276268 11 1 0 1.193259 -2.069293 0.066258 12 1 0 0.662464 -1.034088 1.376312 13 6 0 1.849199 1.116220 0.359893 14 1 0 1.861684 -0.129650 -1.296138 15 1 0 1.539493 1.292146 1.373504 16 1 0 2.417613 1.898121 -0.106885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132216 0.000000 4 H 1.084354 2.141921 1.752037 0.000000 5 C 2.505795 1.315737 3.265573 2.658058 0.000000 6 H 2.195849 1.077131 2.462749 3.065637 2.072388 7 H 2.765549 2.091874 3.623263 2.486072 1.074372 8 H 3.486118 2.091431 4.155645 3.725356 1.073474 9 C 1.557879 2.527699 2.167087 2.172366 3.468776 10 C 2.527699 3.134716 3.440951 2.675199 3.569833 11 H 2.167087 3.440951 2.391192 2.568820 4.425839 12 H 2.172366 2.675199 2.568820 3.055102 3.734681 13 C 3.468775 3.569830 4.425838 3.734680 3.767263 14 H 2.940317 3.752557 3.822487 2.682856 4.024625 15 H 3.703112 3.515225 4.565267 4.221633 3.809846 16 H 4.357631 4.405576 5.364985 4.438176 4.344547 6 7 8 9 10 6 H 0.000000 7 H 3.041760 0.000000 8 H 2.415624 1.824789 0.000000 9 C 2.940316 3.703114 4.357632 0.000000 10 C 3.752555 3.515230 4.405578 1.507676 0.000000 11 H 3.822486 4.565269 5.364986 1.085752 2.132216 12 H 2.682854 4.221636 4.438177 1.084354 2.141921 13 C 4.024621 3.809848 4.344546 2.505795 1.315737 14 H 4.536940 3.686917 4.938580 2.195850 1.077131 15 H 3.686911 4.125828 4.198145 2.765549 2.091874 16 H 4.938576 4.198148 4.839033 3.486118 2.091431 11 12 13 14 15 11 H 0.000000 12 H 1.752037 0.000000 13 C 3.265574 2.658058 0.000000 14 H 2.462748 3.065637 2.072388 0.000000 15 H 3.623264 2.486073 1.074372 3.041760 0.000000 16 H 4.155646 3.725356 1.073474 2.415624 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): 5.1201685 2.5652606 1.9346094 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 221.0660870784 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) = -231.690769649 A.U. after 10 cycles Convg = 0.2470D-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. 21 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= 9.02D-15 1.51D-08. Inverted reduced A of dimension 312 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 -0.000007605 0.000116764 0.000025025 2 6 -0.000119709 0.000396728 -0.000074256 3 1 0.000000965 0.000010151 0.000007324 4 1 -0.000005187 0.000004849 0.000005040 5 6 -0.000592061 -0.000488172 -0.000168490 6 1 0.000075063 0.000092992 -0.000138627 7 1 -0.000144721 -0.000110705 0.000138856 8 1 -0.000061820 -0.000022410 -0.000015863 9 6 0.000007658 0.000116766 -0.000025024 10 6 0.000119898 0.000396698 0.000074253 11 1 -0.000000960 0.000010152 -0.000007323 12 1 0.000005190 0.000004848 -0.000005040 13 6 0.000591829 -0.000488474 0.000168493 14 1 -0.000075025 0.000093035 0.000138640 15 1 0.000144676 -0.000110782 -0.000138871 16 1 0.000061811 -0.000022439 0.000015863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592061 RMS 0.000193607 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36790 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720850 -1.115417 -0.295151 2 6 0 -1.542830 0.011420 0.277204 3 1 0 -1.194431 -2.064242 -0.061600 4 1 0 -0.666254 -1.031953 -1.374969 5 6 0 -1.873147 1.108890 -0.368996 6 1 0 -1.841774 -0.113049 1.304589 7 1 0 -1.584324 1.273479 -1.390762 8 1 0 -2.441462 1.891260 0.097069 9 6 0 0.720312 -1.115763 0.295159 10 6 0 1.542836 0.010671 -0.277204 11 1 0 1.193433 -2.064819 0.061616 12 1 0 0.665755 -1.032265 1.374977 13 6 0 1.873682 1.107988 0.368988 14 1 0 1.841722 -0.113950 -1.304587 15 1 0 1.584936 1.272725 1.390752 16 1 0 2.442375 1.890079 -0.097083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131793 0.000000 4 H 1.084414 2.141655 1.752007 0.000000 5 C 2.506149 1.315723 3.259434 2.655519 0.000000 6 H 2.195536 1.077209 2.468335 3.066963 2.072440 7 H 2.766365 2.092039 3.613733 2.481555 1.074483 8 H 3.486323 2.091361 4.150453 3.723363 1.073453 9 C 1.557374 2.528374 2.166363 2.172306 3.480835 10 C 2.528374 3.135077 3.441567 2.678102 3.589353 11 H 2.166363 3.441567 2.391041 2.566909 4.434160 12 H 2.172306 2.678102 2.566909 3.055560 3.751268 13 C 3.480834 3.589351 4.434159 3.751267 3.818816 14 H 2.930644 3.738044 3.816658 2.671633 4.021309 15 H 3.723190 3.551591 4.579253 4.246010 3.883542 16 H 4.367864 4.421687 5.372548 4.453632 4.394079 6 7 8 9 10 6 H 0.000000 7 H 3.041983 0.000000 8 H 2.415571 1.824824 0.000000 9 C 2.930643 3.723191 4.367865 0.000000 10 C 3.738043 3.551594 4.421688 1.507648 0.000000 11 H 3.816657 4.579254 5.372549 1.085861 2.131793 12 H 2.671632 4.246012 4.453633 1.084414 2.141655 13 C 4.021305 3.883544 4.394079 2.506149 1.315723 14 H 4.513972 3.697320 4.932664 2.195536 1.077209 15 H 3.697315 4.216756 4.274118 2.766365 2.092039 16 H 4.932661 4.274121 4.887695 3.486323 2.091361 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 C 3.259435 2.655519 0.000000 14 H 2.468335 3.066963 2.072440 0.000000 15 H 3.613734 2.481556 1.074483 3.041983 0.000000 16 H 4.150453 3.723363 1.073453 2.415572 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): 5.1566221 2.5284560 1.9211388 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 220.8142297261 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) = -231.690884546 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015486 0.000084827 0.000046064 2 6 -0.000106635 0.000424711 -0.000070891 3 1 0.000001622 0.000011034 0.000012202 4 1 -0.000008713 -0.000000512 0.000010648 5 6 -0.000472408 -0.000488194 -0.000166064 6 1 0.000081579 0.000103877 -0.000178869 7 1 -0.000138633 -0.000120631 0.000181464 8 1 -0.000051057 -0.000014947 -0.000019592 9 6 0.000015525 0.000084823 -0.000046063 10 6 0.000106840 0.000424681 0.000070889 11 1 -0.000001616 0.000011034 -0.000012202 12 1 0.000008712 -0.000000516 -0.000010648 13 6 0.000472174 -0.000488435 0.000166066 14 1 -0.000081534 0.000103923 0.000178880 15 1 0.000138580 -0.000120704 -0.000181477 16 1 0.000051050 -0.000014971 0.000019592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488435 RMS 0.000184307 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.68199 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721610 -1.111908 -0.292579 2 6 0 -1.541827 0.016976 0.278219 3 1 0 -1.195150 -2.059672 -0.054160 4 1 0 -0.671056 -1.032254 -1.372947 5 6 0 -1.896588 1.100345 -0.378705 6 1 0 -1.819681 -0.094307 1.313078 7 1 0 -1.629772 1.251549 -1.408594 8 1 0 -2.464108 1.884062 0.086024 9 6 0 0.721073 -1.112255 0.292588 10 6 0 1.541835 0.016229 -0.278219 11 1 0 1.194154 -2.060249 0.054175 12 1 0 0.670557 -1.032568 1.372955 13 6 0 1.897119 1.099431 0.378696 14 1 0 1.819637 -0.095197 -1.313077 15 1 0 1.630375 1.250772 1.408584 16 1 0 2.465017 1.882871 -0.086039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085974 2.131461 0.000000 4 H 1.084479 2.141372 1.751988 0.000000 5 C 2.506403 1.315710 3.253160 2.653003 0.000000 6 H 2.195315 1.077274 2.474275 3.068194 2.072495 7 H 2.766980 2.092186 3.603827 2.477128 1.074581 8 H 3.486471 2.091304 4.145232 3.721362 1.073436 9 C 1.556841 2.529048 2.165581 2.172194 3.492618 10 C 2.529048 3.133464 3.442478 2.682281 3.606683 11 H 2.165581 3.442478 2.391759 2.563681 4.441782 12 H 2.172194 2.682281 2.563681 3.056125 3.769332 13 C 3.492617 3.606682 4.441781 3.769331 3.868575 14 H 2.921139 3.720785 3.812213 2.661806 4.014063 15 H 3.742733 3.586480 4.591541 4.271499 3.956829 16 H 4.377894 4.434980 5.379729 4.470910 4.440901 6 7 8 9 10 6 H 0.000000 7 H 3.042185 0.000000 8 H 2.415551 1.824849 0.000000 9 C 2.921138 3.742734 4.377894 0.000000 10 C 3.720784 3.586483 4.434981 1.507629 0.000000 11 H 3.812213 4.591542 5.379729 1.085974 2.131461 12 H 2.661805 4.271501 4.470911 1.084479 2.141372 13 C 4.014060 3.956831 4.440901 2.506403 1.315710 14 H 4.487908 3.704223 4.921932 2.195315 1.077274 15 H 3.704220 4.308718 4.349139 2.766980 2.092186 16 H 4.921930 4.349140 4.932127 3.486471 2.091304 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 C 3.253161 2.653003 0.000000 14 H 2.474275 3.068194 2.072495 0.000000 15 H 3.603828 2.477128 1.074581 3.042185 0.000000 16 H 4.145232 3.721362 1.073436 2.415551 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): 5.1929339 2.4944523 1.9087043 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 220.5863301909 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) = -231.690988328 A.U. after 10 cycles Convg = 0.2621D-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= 1.93D+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= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.36D-08. Inverted reduced A of dimension 312 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 -0.000020449 0.000060763 0.000057322 2 6 -0.000101618 0.000439221 -0.000069827 3 1 0.000003956 0.000014423 0.000014080 4 1 -0.000011253 -0.000003665 0.000017904 5 6 -0.000383680 -0.000483675 -0.000159990 6 1 0.000085001 0.000109852 -0.000215171 7 1 -0.000132518 -0.000126057 0.000219565 8 1 -0.000042421 -0.000010720 -0.000023590 9 6 0.000020477 0.000060755 -0.000057322 10 6 0.000101831 0.000439188 0.000069824 11 1 -0.000003949 0.000014425 -0.000014080 12 1 0.000011252 -0.000003670 -0.000017904 13 6 0.000383446 -0.000483870 0.000159993 14 1 -0.000084951 0.000109898 0.000215180 15 1 0.000132461 -0.000126127 -0.000219575 16 1 0.000042416 -0.000010740 0.000023590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483870 RMS 0.000179453 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99616 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722591 -1.108777 -0.289405 2 6 0 -1.540041 0.023223 0.279166 3 1 0 -1.196256 -2.054996 -0.044666 4 1 0 -0.676911 -1.034178 -1.370416 5 6 0 -1.919145 1.091530 -0.388717 6 1 0 -1.796035 -0.073174 1.321184 7 1 0 -1.675052 1.227622 -1.426406 8 1 0 -2.485067 1.877476 0.074157 9 6 0 0.722056 -1.109124 0.289414 10 6 0 1.540053 0.022476 -0.279166 11 1 0 1.195263 -2.055574 0.044682 12 1 0 0.676411 -1.034494 1.370424 13 6 0 1.919672 1.090605 0.388708 14 1 0 1.796000 -0.074053 -1.321183 15 1 0 1.675644 1.226824 1.426396 16 1 0 2.485974 1.876275 -0.074172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086087 2.131208 0.000000 4 H 1.084544 2.141077 1.751971 0.000000 5 C 2.506582 1.315700 3.246778 2.650568 0.000000 6 H 2.195165 1.077323 2.480503 3.069312 2.072547 7 H 2.767438 2.092315 3.593610 2.472885 1.074663 8 H 3.486576 2.091258 4.139987 3.719402 1.073421 9 C 1.556290 2.529703 2.164764 2.172040 3.504095 10 C 2.529703 3.130290 3.443584 2.687428 3.622282 11 H 2.164764 3.443584 2.393188 2.559450 4.448779 12 H 2.172040 2.687428 2.559450 3.056744 3.788333 13 C 3.504094 3.622281 4.448779 3.788333 3.916747 14 H 2.911790 3.701318 3.808836 2.653216 4.003796 15 H 3.761720 3.620142 4.602410 4.297534 4.029324 16 H 4.387682 4.446060 5.386518 4.489412 4.485514 6 7 8 9 10 6 H 0.000000 7 H 3.042361 0.000000 8 H 2.415549 1.824863 0.000000 9 C 2.911790 3.761721 4.387682 0.000000 10 C 3.701317 3.620143 4.446061 1.507621 0.000000 11 H 3.808835 4.602411 5.386519 1.086087 2.131208 12 H 2.653215 4.297535 4.489413 1.084544 2.141077 13 C 4.003795 4.029324 4.485514 2.506582 1.315700 14 H 4.459240 3.708589 4.907442 2.195165 1.077323 15 H 3.708587 4.400642 4.423055 2.767438 2.092315 16 H 4.907440 4.423056 4.973254 3.486576 2.091258 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 C 3.246778 2.650568 0.000000 14 H 2.480503 3.069312 2.072547 0.000000 15 H 3.593611 2.472885 1.074663 3.042361 0.000000 16 H 4.139987 3.719402 1.073421 2.415549 1.824863 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): 5.2295766 2.4627809 1.8970768 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 220.3788709244 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) = -231.691083806 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= 5.09D-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= 7.81D-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= 8.78D-15 1.38D-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 -0.000023342 0.000043488 0.000062212 2 6 -0.000101437 0.000443960 -0.000070838 3 1 0.000006729 0.000018567 0.000014164 4 1 -0.000012894 -0.000005304 0.000024856 5 6 -0.000317915 -0.000476088 -0.000150940 6 1 0.000085006 0.000111525 -0.000244967 7 1 -0.000125288 -0.000127331 0.000250631 8 1 -0.000035690 -0.000008694 -0.000027125 9 6 0.000023362 0.000043478 -0.000062212 10 6 0.000101653 0.000443922 0.000070835 11 1 -0.000006720 0.000018570 -0.000014164 12 1 0.000012891 -0.000005310 -0.000024856 13 6 0.000317684 -0.000476247 0.000150943 14 1 -0.000084955 0.000111570 0.000244973 15 1 0.000125230 -0.000127396 -0.000250638 16 1 0.000035686 -0.000008711 0.000027125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476247 RMS 0.000176438 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31040 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723708 -1.105898 -0.285841 2 6 0 -1.537692 0.029998 0.279932 3 1 0 -1.197612 -2.050192 -0.033750 4 1 0 -0.683442 -1.037271 -1.367524 5 6 0 -1.941026 1.082470 -0.398802 6 1 0 -1.771311 -0.050208 1.328592 7 1 0 -1.720121 1.202126 -1.443757 8 1 0 -2.504793 1.871283 0.061787 9 6 0 0.723173 -1.106246 0.285849 10 6 0 1.537706 0.029253 -0.279932 11 1 0 1.196621 -2.050771 0.033766 12 1 0 0.682941 -1.037590 1.367532 13 6 0 1.941548 1.081536 0.398794 14 1 0 1.771287 -0.051075 -1.328592 15 1 0 1.720701 1.201306 1.443748 16 1 0 2.505697 1.870072 -0.061802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086198 2.131019 0.000000 4 H 1.084606 2.140774 1.751951 0.000000 5 C 2.506707 1.315696 3.240294 2.648252 0.000000 6 H 2.195074 1.077358 2.486975 3.070309 2.072596 7 H 2.767776 2.092431 3.583114 2.468889 1.074731 8 H 3.486649 2.091221 4.134709 3.717518 1.073407 9 C 1.555729 2.530335 2.163931 2.171858 3.515278 10 C 2.530335 3.125943 3.444802 2.693293 3.636615 11 H 2.163931 3.444802 2.395185 2.554493 4.455238 12 H 2.171858 2.693293 2.554493 3.057374 3.807859 13 C 3.515278 3.636615 4.455237 3.807859 3.963652 14 H 2.902582 3.680117 3.806238 2.645712 3.991328 15 H 3.780185 3.652883 4.612136 4.323700 4.100897 16 H 4.397232 4.455519 5.392936 4.508676 4.528491 6 7 8 9 10 6 H 0.000000 7 H 3.042512 0.000000 8 H 2.415558 1.824869 0.000000 9 C 2.902582 3.780186 4.397232 0.000000 10 C 3.680117 3.652884 4.455519 1.507623 0.000000 11 H 3.806238 4.612136 5.392936 1.086198 2.131019 12 H 2.645712 4.323700 4.508676 1.084606 2.140774 13 C 3.991327 4.100897 4.528490 2.506707 1.315696 14 H 4.428389 3.711295 4.890141 2.195074 1.077358 15 H 3.711293 4.491875 4.495941 2.767776 2.092431 16 H 4.890140 4.495942 5.012014 3.486649 2.091221 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 C 3.240294 2.648252 0.000000 14 H 2.486975 3.070309 2.072596 0.000000 15 H 3.583115 2.468889 1.074731 3.042512 0.000000 16 H 4.134709 3.717518 1.073407 2.415558 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): 5.2670853 2.4329440 1.8860204 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 220.1878721409 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) = -231.691172640 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= 6.63D-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 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 19 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= 8.54D-15 1.45D-08. Inverted reduced A of dimension 310 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 -0.000024755 0.000031431 0.000063178 2 6 -0.000104190 0.000442568 -0.000073571 3 1 0.000009229 0.000022383 0.000013279 4 1 -0.000013757 -0.000005974 0.000030518 5 6 -0.000267465 -0.000466949 -0.000139460 6 1 0.000082035 0.000109937 -0.000268315 7 1 -0.000116690 -0.000125368 0.000274870 8 1 -0.000030550 -0.000007918 -0.000029822 9 6 0.000024769 0.000031420 -0.000063178 10 6 0.000104405 0.000442526 0.000073568 11 1 -0.000009218 0.000022387 -0.000013279 12 1 0.000013755 -0.000005981 -0.000030518 13 6 0.000267238 -0.000467082 0.000139464 14 1 -0.000081983 0.000109981 0.000268320 15 1 0.000116631 -0.000125428 -0.000274875 16 1 0.000030546 -0.000007933 0.000029822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467082 RMS 0.000173957 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62466 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724896 -1.103169 -0.282040 2 6 0 -1.534950 0.037183 0.280436 3 1 0 -1.199114 -2.045237 -0.021884 4 1 0 -0.690374 -1.041182 -1.364381 5 6 0 -1.962416 1.073176 -0.408805 6 1 0 -1.745866 -0.025820 1.335089 7 1 0 -1.764990 1.175366 -1.460350 8 1 0 -2.523663 1.865303 0.049133 9 6 0 0.724363 -1.103517 0.282048 10 6 0 1.534967 0.036439 -0.280436 11 1 0 1.198126 -2.045816 0.021899 12 1 0 0.689871 -1.041505 1.364389 13 6 0 1.962934 1.072231 0.408797 14 1 0 1.745854 -0.026674 -1.335089 15 1 0 1.765557 1.174524 1.460341 16 1 0 2.524564 1.864083 -0.049148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086304 2.130881 0.000000 4 H 1.084664 2.140467 1.751925 0.000000 5 C 2.506791 1.315699 3.233703 2.646077 0.000000 6 H 2.195032 1.077381 2.493664 3.071183 2.072644 7 H 2.768019 2.092538 3.572350 2.465176 1.074787 8 H 3.486698 2.091191 4.129383 3.715727 1.073393 9 C 1.555168 2.530947 2.163094 2.171657 3.526195 10 C 2.530947 3.120732 3.446074 2.699694 3.650067 11 H 2.163094 3.446074 2.397640 2.549018 4.461237 12 H 2.171657 2.699694 2.549018 3.057983 3.827626 13 C 3.526194 3.650067 4.461237 3.827626 4.009594 14 H 2.893503 3.657550 3.804201 2.639184 3.977303 15 H 3.798175 3.684979 4.620945 4.349714 4.171542 16 H 4.406565 4.463837 5.399010 4.528381 4.570326 6 7 8 9 10 6 H 0.000000 7 H 3.042646 0.000000 8 H 2.415574 1.824867 0.000000 9 C 2.893503 3.798176 4.406565 0.000000 10 C 3.657550 3.684979 4.463838 1.507636 0.000000 11 H 3.804201 4.620945 5.399010 1.086304 2.130881 12 H 2.639184 4.349714 4.528381 1.084664 2.140467 13 C 3.977302 4.171542 4.570326 2.506791 1.315699 14 H 4.395676 3.713033 4.870773 2.195032 1.077381 15 H 3.713033 4.582053 4.567942 2.768019 2.092538 16 H 4.870772 4.567943 5.049184 3.486698 2.091191 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 C 3.233703 2.646077 0.000000 14 H 2.493664 3.071183 2.072644 0.000000 15 H 3.572350 2.465176 1.074787 3.042646 0.000000 16 H 4.129383 3.715727 1.073393 2.415574 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): 5.3059421 2.4045239 1.8753386 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 220.0098481268 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) = -231.691255681 A.U. after 10 cycles Convg = 0.2370D-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. 20 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= 8.25D-15 1.48D-08. Inverted reduced A of dimension 311 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 -0.000025101 0.000022996 0.000061682 2 6 -0.000108911 0.000437384 -0.000077534 3 1 0.000011227 0.000025469 0.000011870 4 1 -0.000013999 -0.000006032 0.000034719 5 6 -0.000226081 -0.000456914 -0.000125928 6 1 0.000076738 0.000105997 -0.000286416 7 1 -0.000106810 -0.000121033 0.000293644 8 1 -0.000026588 -0.000007766 -0.000031625 9 6 0.000025112 0.000022983 -0.000061682 10 6 0.000109123 0.000437337 0.000077531 11 1 -0.000011215 0.000025474 -0.000011870 12 1 0.000013996 -0.000006039 -0.000034719 13 6 0.000225859 -0.000457026 0.000125932 14 1 -0.000076688 0.000106037 0.000286419 15 1 0.000106753 -0.000121088 -0.000293647 16 1 0.000026584 -0.000007779 0.000031625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457026 RMS 0.000171446 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.93894 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726114 -1.100511 -0.278111 2 6 0 -1.531944 0.044692 0.280626 3 1 0 -1.200690 -2.040111 -0.009398 4 1 0 -0.697517 -1.045660 -1.361063 5 6 0 -1.983459 1.063648 -0.418626 6 1 0 -1.719961 -0.000303 1.340532 7 1 0 -1.809675 1.147554 -1.475993 8 1 0 -2.541963 1.859403 0.036339 9 6 0 0.725582 -1.100860 0.278119 10 6 0 1.531966 0.043950 -0.280626 11 1 0 1.199704 -2.040691 0.009414 12 1 0 0.697012 -1.045986 1.361071 13 6 0 1.983973 1.062693 0.418617 14 1 0 1.719961 -0.001145 -1.340532 15 1 0 1.810230 1.146691 1.475984 16 1 0 2.542861 1.858174 -0.036354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507660 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084717 2.140159 1.751889 0.000000 5 C 2.506840 1.315709 3.226998 2.644053 0.000000 6 H 2.195038 1.077393 2.500554 3.071934 2.072694 7 H 2.768180 2.092641 3.561316 2.461766 1.074833 8 H 3.486729 2.091169 4.123993 3.714041 1.073380 9 C 1.554611 2.531546 2.162264 2.171446 3.536871 10 C 2.531545 3.114891 3.447359 2.706508 3.662928 11 H 2.162264 3.447359 2.400468 2.543176 4.466841 12 H 2.171446 2.706508 2.543176 3.058549 3.847441 13 C 3.536871 3.662928 4.466841 3.847441 4.054811 14 H 2.884550 3.633887 3.802566 2.633559 3.962198 15 H 3.815731 3.716639 4.629007 4.375389 4.241287 16 H 4.415707 4.471379 5.404770 4.548314 4.611397 6 7 8 9 10 6 H 0.000000 7 H 3.042768 0.000000 8 H 2.415598 1.824862 0.000000 9 C 2.884550 3.815731 4.415707 0.000000 10 C 3.633887 3.716639 4.471379 1.507660 0.000000 11 H 3.802566 4.629007 5.404770 1.086406 2.130786 12 H 2.633559 4.375389 4.548314 1.084717 2.140159 13 C 3.962198 4.241287 4.611397 2.506840 1.315709 14 H 4.361326 3.714322 4.849887 2.195038 1.077393 15 H 3.714322 4.670961 4.639194 2.768180 2.092641 16 H 4.849887 4.639194 5.085344 3.486729 2.091169 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 C 3.226998 2.644053 0.000000 14 H 2.500554 3.071934 2.072694 0.000000 15 H 3.561316 2.461766 1.074833 3.042768 0.000000 16 H 4.123993 3.714041 1.073380 2.415598 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): 5.3465425 2.3772067 1.8648839 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 219.8420788905 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) = -231.691333192 A.U. after 10 cycles Convg = 0.2416D-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. 20 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= 7.94D-15 1.52D-08. Inverted reduced A of dimension 311 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 -0.000024651 0.000016861 0.000058464 2 6 -0.000115175 0.000429475 -0.000082197 3 1 0.000012738 0.000027781 0.000010126 4 1 -0.000013754 -0.000005680 0.000037645 5 6 -0.000189064 -0.000445852 -0.000110502 6 1 0.000069657 0.000100294 -0.000300540 7 1 -0.000095761 -0.000114904 0.000308361 8 1 -0.000023387 -0.000007883 -0.000032613 9 6 0.000024659 0.000016848 -0.000058464 10 6 0.000115383 0.000429423 0.000082194 11 1 -0.000012724 0.000027787 -0.000010126 12 1 0.000013751 -0.000005687 -0.000037645 13 6 0.000188848 -0.000445945 0.000110505 14 1 -0.000069609 0.000100330 0.000300542 15 1 0.000095706 -0.000114954 -0.000308363 16 1 0.000023384 -0.000007894 0.000032613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445945 RMS 0.000168643 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25322 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727334 -1.097869 -0.274129 2 6 0 -1.528772 0.052466 0.280466 3 1 0 -1.202292 -2.034800 0.003471 4 1 0 -0.704738 -1.050520 -1.357626 5 6 0 -2.004263 1.053888 -0.428196 6 1 0 -1.693791 0.026130 1.344824 7 1 0 -1.854187 1.118840 -1.490556 8 1 0 -2.559904 1.853484 0.023498 9 6 0 0.726803 -1.098218 0.274138 10 6 0 1.528797 0.051726 -0.280466 11 1 0 1.201308 -2.035381 -0.003456 12 1 0 0.704230 -1.050850 1.357634 13 6 0 2.004772 1.052923 0.428188 14 1 0 1.693803 0.025301 -1.344824 15 1 0 1.854727 1.117956 1.490547 16 1 0 2.560800 1.852246 -0.023512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086502 2.130727 0.000000 4 H 1.084766 2.139850 1.751843 0.000000 5 C 2.506859 1.315727 3.220169 2.642185 0.000000 6 H 2.195090 1.077397 2.507634 3.072562 2.072747 7 H 2.768266 2.092741 3.550005 2.458665 1.074872 8 H 3.486743 2.091155 4.118527 3.712464 1.073368 9 C 1.554063 2.532140 2.161447 2.171229 3.547331 10 C 2.532140 3.108597 3.448631 2.713650 3.675414 11 H 2.161447 3.448631 2.403610 2.537073 4.472099 12 H 2.171229 2.713650 2.537073 3.059057 3.867175 13 C 3.547331 3.675414 4.472099 3.867175 4.099482 14 H 2.875726 3.609335 3.801221 2.628793 3.946377 15 H 3.832884 3.748017 4.636446 4.400596 4.310161 16 H 4.424682 4.478416 5.410241 4.568331 4.651983 6 7 8 9 10 6 H 0.000000 7 H 3.042881 0.000000 8 H 2.415632 1.824855 0.000000 9 C 2.875726 3.832885 4.424682 0.000000 10 C 3.609335 3.748018 4.478416 1.507697 0.000000 11 H 3.801221 4.636446 5.410241 1.086502 2.130727 12 H 2.628793 4.400596 4.568331 1.084766 2.139850 13 C 3.946377 4.310161 4.651983 2.506859 1.315727 14 H 4.325506 3.715549 4.827897 2.195090 1.077397 15 H 3.715549 4.758469 4.709799 2.768266 2.092741 16 H 4.827897 4.709799 5.120920 3.486743 2.091155 11 12 13 14 15 11 H 0.000000 12 H 1.751843 0.000000 13 C 3.220169 2.642185 0.000000 14 H 2.507634 3.072562 2.072747 0.000000 15 H 3.550005 2.458665 1.074872 3.042881 0.000000 16 H 4.118527 3.712464 1.073368 2.415632 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): 5.3892064 2.3507633 1.8545481 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 219.6824918026 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) = -231.691404973 A.U. after 10 cycles Convg = 0.2493D-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 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-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. 20 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= 7.61D-15 1.55D-08. Inverted reduced A of dimension 311 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 -0.000023557 0.000012058 0.000053812 2 6 -0.000122855 0.000419079 -0.000087075 3 1 0.000013840 0.000029377 0.000008105 4 1 -0.000013112 -0.000005024 0.000039527 5 6 -0.000152987 -0.000433192 -0.000093141 6 1 0.000061136 0.000093140 -0.000311593 7 1 -0.000083579 -0.000107286 0.000320041 8 1 -0.000020602 -0.000008071 -0.000032863 9 6 0.000023562 0.000012046 -0.000053812 10 6 0.000123058 0.000419022 0.000087072 11 1 -0.000013826 0.000029383 -0.000008105 12 1 0.000013109 -0.000005030 -0.000039527 13 6 0.000152777 -0.000433266 0.000093144 14 1 -0.000061091 0.000093173 0.000311594 15 1 0.000083527 -0.000107329 -0.000320042 16 1 0.000020598 -0.000008081 0.000032864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433266 RMS 0.000165392 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56750 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728534 -1.095196 -0.270153 2 6 0 -1.525513 0.060457 0.279930 3 1 0 -1.203882 -2.029291 0.016543 4 1 0 -0.711935 -1.055622 -1.354114 5 6 0 -2.024908 1.043895 -0.437469 6 1 0 -1.667520 0.053311 1.347898 7 1 0 -1.898524 1.089344 -1.503951 8 1 0 -2.577653 1.847468 0.010678 9 6 0 0.728004 -1.095546 0.270161 10 6 0 1.525542 0.059718 -0.279930 11 1 0 1.202901 -2.029873 -0.016527 12 1 0 0.711425 -1.055955 1.354123 13 6 0 2.025413 1.042920 0.437461 14 1 0 1.667546 0.052494 -1.347899 15 1 0 1.899050 1.088439 1.503942 16 1 0 2.578546 1.846223 -0.010692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507747 0.000000 3 H 1.086593 2.130697 0.000000 4 H 1.084811 2.139542 1.751784 0.000000 5 C 2.506849 1.315753 3.213205 2.640475 0.000000 6 H 2.195188 1.077392 2.514895 3.073068 2.072805 7 H 2.768276 2.092839 3.538406 2.455875 1.074906 8 H 3.486744 2.091149 4.112973 3.710996 1.073356 9 C 1.553526 2.532742 2.160645 2.171011 3.557594 10 C 2.532742 3.101997 3.449872 2.721058 3.687699 11 H 2.160645 3.449872 2.407011 2.530791 4.477052 12 H 2.171011 2.721058 2.530791 3.059494 3.886733 13 C 3.557594 3.687699 4.477052 3.886733 4.143743 14 H 2.867041 3.584064 3.800083 2.624860 3.930137 15 H 3.849659 3.779231 4.643359 4.425238 4.378186 16 H 4.433513 4.485166 5.415451 4.588327 4.692298 6 7 8 9 10 6 H 0.000000 7 H 3.042987 0.000000 8 H 2.415678 1.824848 0.000000 9 C 2.867041 3.849659 4.433513 0.000000 10 C 3.584064 3.779231 4.485166 1.507747 0.000000 11 H 3.800083 4.643360 5.415451 1.086593 2.130697 12 H 2.624860 4.425238 4.588327 1.084811 2.139542 13 C 3.930137 4.378186 4.692298 2.506849 1.315753 14 H 4.288354 3.717024 4.805140 2.195188 1.077392 15 H 3.717023 4.844481 4.779837 2.768276 2.092839 16 H 4.805140 4.779837 5.156243 3.486744 2.091149 11 12 13 14 15 11 H 0.000000 12 H 1.751784 0.000000 13 C 3.213205 2.640475 0.000000 14 H 2.514895 3.073068 2.072805 0.000000 15 H 3.538406 2.455875 1.074906 3.042987 0.000000 16 H 4.112973 3.710996 1.073356 2.415678 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): 5.4342085 2.3250175 1.8442481 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 219.5294123383 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) = -231.691470434 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= 4.34D-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= 6.84D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021889 0.000007916 0.000047777 2 6 -0.000131960 0.000406006 -0.000091750 3 1 0.000014598 0.000030290 0.000005809 4 1 -0.000012119 -0.000004115 0.000040514 5 6 -0.000115336 -0.000418195 -0.000073679 6 1 0.000051359 0.000084672 -0.000320013 7 1 -0.000070227 -0.000098297 0.000329219 8 1 -0.000017970 -0.000008203 -0.000032397 9 6 0.000021893 0.000007904 -0.000047777 10 6 0.000132157 0.000405944 0.000091747 11 1 -0.000014584 0.000030297 -0.000005810 12 1 0.000012117 -0.000004121 -0.000040514 13 6 0.000115133 -0.000418251 0.000073682 14 1 -0.000051318 0.000084699 0.000320013 15 1 0.000070180 -0.000098333 -0.000329219 16 1 0.000017966 -0.000008212 0.000032397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418251 RMS 0.000161596 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88179 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729697 -1.092451 -0.266231 2 6 0 -1.522242 0.068622 0.278999 3 1 0 -1.205434 -2.023577 0.029657 4 1 0 -0.719022 -1.060836 -1.350569 5 6 0 -2.045468 1.033669 -0.446406 6 1 0 -1.641306 0.081088 1.349708 7 1 0 -1.942678 1.059172 -1.516111 8 1 0 -2.595359 1.841287 -0.002063 9 6 0 0.729169 -1.092802 0.266240 10 6 0 1.522275 0.067884 -0.279000 11 1 0 1.204456 -2.024160 -0.029641 12 1 0 0.718509 -1.061173 1.350577 13 6 0 2.045967 1.032684 0.446398 14 1 0 1.641345 0.080284 -1.349708 15 1 0 1.943190 1.058245 1.516102 16 1 0 2.596249 1.840032 0.002048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086678 2.130689 0.000000 4 H 1.084851 2.139236 1.751711 0.000000 5 C 2.506811 1.315786 3.206095 2.638924 0.000000 6 H 2.195332 1.077380 2.522327 3.073450 2.072869 7 H 2.768213 2.092935 3.526509 2.453400 1.074934 8 H 3.486732 2.091152 4.107319 3.709640 1.073344 9 C 1.553003 2.533362 2.159862 2.170795 3.567682 10 C 2.533362 3.095230 3.451069 2.728678 3.699940 11 H 2.159862 3.451069 2.410619 2.524403 4.481742 12 H 2.170795 2.728678 2.524403 3.059851 3.906031 13 C 3.567682 3.699940 4.481742 3.906031 4.187713 14 H 2.858509 3.558245 3.799082 2.621733 3.913756 15 H 3.866074 3.810380 4.649836 4.449233 4.445383 16 H 4.442224 4.491833 5.420427 4.608213 4.732533 6 7 8 9 10 6 H 0.000000 7 H 3.043089 0.000000 8 H 2.415741 1.824839 0.000000 9 C 2.858509 3.866074 4.442224 0.000000 10 C 3.558245 3.810380 4.491833 1.507812 0.000000 11 H 3.799082 4.649836 5.420427 1.086678 2.130689 12 H 2.621733 4.449233 4.608213 1.084851 2.139236 13 C 3.913756 4.445383 4.732533 2.506811 1.315786 14 H 4.250017 3.719023 4.781939 2.195332 1.077380 15 H 3.719023 4.928923 4.849372 2.768213 2.092935 16 H 4.781939 4.849372 5.191610 3.486732 2.091152 11 12 13 14 15 11 H 0.000000 12 H 1.751711 0.000000 13 C 3.206095 2.638924 0.000000 14 H 2.522327 3.073450 2.072869 0.000000 15 H 3.526509 2.453400 1.074934 3.043089 0.000000 16 H 4.107319 3.709640 1.073344 2.415741 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): 5.4818107 2.2998164 1.8339112 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 219.3813108172 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) = -231.691528666 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019676 0.000003964 0.000040331 2 6 -0.000142509 0.000389898 -0.000095858 3 1 0.000015031 0.000030491 0.000003246 4 1 -0.000010794 -0.000002991 0.000040640 5 6 -0.000074217 -0.000400104 -0.000051913 6 1 0.000040422 0.000074947 -0.000325801 7 1 -0.000055646 -0.000087969 0.000335974 8 1 -0.000015299 -0.000008174 -0.000031170 9 6 0.000019678 0.000003954 -0.000040331 10 6 0.000142698 0.000389831 0.000095855 11 1 -0.000015016 0.000030498 -0.000003246 12 1 0.000010792 -0.000002996 -0.000040641 13 6 0.000074023 -0.000400140 0.000051916 14 1 -0.000040386 0.000074969 0.000325801 15 1 0.000055604 -0.000087999 -0.000335974 16 1 0.000015295 -0.000008181 0.000031170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400140 RMS 0.000157210 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19607 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730808 -1.089590 -0.262419 2 6 0 -1.519041 0.076916 0.277659 3 1 0 -1.206919 -2.017652 0.042642 4 1 0 -0.725902 -1.066029 -1.347039 5 6 0 -2.066016 1.023209 -0.454972 6 1 0 -1.615323 0.109301 1.350220 7 1 0 -1.986633 1.028434 -1.526982 8 1 0 -2.613181 1.834863 -0.014661 9 6 0 0.730281 -1.089941 0.262428 10 6 0 1.519078 0.076180 -0.277660 11 1 0 1.205944 -2.018235 -0.042627 12 1 0 0.725387 -1.066369 1.347048 13 6 0 2.066510 1.022214 0.454964 14 1 0 1.615376 0.108509 -1.350221 15 1 0 1.987130 1.027486 1.526974 16 1 0 2.614068 1.833600 0.014647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138934 1.751621 0.000000 5 C 2.506747 1.315827 3.198828 2.637538 0.000000 6 H 2.195521 1.077360 2.529917 3.073707 2.072937 7 H 2.768076 2.093026 3.514302 2.451244 1.074958 8 H 3.486709 2.091165 4.101552 3.708399 1.073334 9 C 1.552496 2.534016 2.159096 2.170582 3.577617 10 C 2.534016 3.088454 3.452214 2.736449 3.712304 11 H 2.159096 3.452214 2.414369 2.517979 4.486215 12 H 2.170582 2.736449 2.517979 3.060122 3.924989 13 C 3.577617 3.712304 4.486215 3.924989 4.231519 14 H 2.850145 3.532076 3.798154 2.619376 3.897536 15 H 3.882155 3.841563 4.655970 4.472505 4.511776 16 H 4.450842 4.498633 5.425206 4.627898 4.772888 6 7 8 9 10 6 H 0.000000 7 H 3.043184 0.000000 8 H 2.415820 1.824830 0.000000 9 C 2.850145 3.882155 4.450842 0.000000 10 C 3.532076 3.841563 4.498633 1.507891 0.000000 11 H 3.798154 4.655970 5.425206 1.086758 2.130697 12 H 2.619376 4.472505 4.627898 1.084887 2.138934 13 C 3.897536 4.511776 4.772888 2.506747 1.315827 14 H 4.210676 3.721824 4.758646 2.195521 1.077360 15 H 3.721824 5.011731 4.918472 2.768076 2.093026 16 H 4.758646 4.918472 5.227331 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 C 3.198828 2.637538 0.000000 14 H 2.529917 3.073707 2.072937 0.000000 15 H 3.514302 2.451244 1.074958 3.043184 0.000000 16 H 4.101552 3.708399 1.073334 2.415820 1.824830 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): 5.5322942 2.2750048 1.8234642 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 219.2365739337 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) = -231.691578492 A.U. after 10 cycles Convg = 0.2505D-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= 5.48D-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= 6.33D-10 3.96D-06. 21 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= 6.56D-15 1.57D-08. Inverted reduced A of dimension 312 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 -0.000016944 -0.000000155 0.000031483 2 6 -0.000154406 0.000370408 -0.000099096 3 1 0.000015104 0.000029869 0.000000460 4 1 -0.000009148 -0.000001700 0.000039833 5 6 -0.000028140 -0.000378211 -0.000027682 6 1 0.000028414 0.000064034 -0.000328538 7 1 -0.000039798 -0.000076327 0.000339950 8 1 -0.000012438 -0.000007867 -0.000029082 9 6 0.000016944 -0.000000164 -0.000031483 10 6 0.000154585 0.000370335 0.000099093 11 1 -0.000015090 0.000029877 -0.000000460 12 1 0.000009148 -0.000001705 -0.000039833 13 6 0.000027957 -0.000378224 0.000027685 14 1 -0.000028383 0.000064050 0.000328538 15 1 0.000039761 -0.000076349 -0.000339949 16 1 0.000012434 -0.000007872 0.000029082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378224 RMS 0.000152263 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51035 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -1.000176 -1.202496 -0.259849 2 6 0 -1.412431 -0.006540 0.277584 3 1 0 -1.301187 -2.126451 0.201229 4 1 0 -0.812777 -1.275843 -1.314498 5 6 0 -0.953904 1.209871 -0.253714 6 1 0 -1.804253 -0.002231 1.279542 7 1 0 -0.832976 1.280358 -1.320416 8 1 0 -1.300239 2.125054 0.195950 9 6 0 0.999471 -1.202938 0.259837 10 6 0 1.412639 -0.007206 -0.277572 11 1 0 1.300299 -2.127020 -0.201122 12 1 0 0.811772 -1.276183 1.314469 13 6 0 0.954383 1.209393 0.253686 14 1 0 1.804948 -0.003063 -1.279334 15 1 0 0.833016 1.280060 1.320359 16 1 0 1.301620 2.124309 -0.195861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374445 0.000000 3 H 1.075591 2.124201 0.000000 4 H 1.073677 2.122602 1.805411 0.000000 5 C 2.412818 1.404343 3.385059 2.706280 0.000000 6 H 2.111137 1.075854 2.434778 3.055185 2.131468 7 H 2.705054 2.132013 3.760448 2.556287 1.075847 8 H 3.371999 2.136104 4.251508 3.753021 1.076896 9 C 2.066074 2.692388 2.479787 2.401684 3.146594 10 C 2.692714 2.879100 3.476392 2.763536 2.661273 11 H 2.479996 3.476277 2.632417 2.535586 4.027286 12 H 2.401471 2.763006 2.535125 3.090408 3.428888 13 C 3.146622 2.660991 4.027183 3.429060 1.974592 14 H 3.216630 3.574288 4.043380 2.910960 3.183453 15 H 3.467093 2.790117 4.172720 4.022902 2.382376 16 H 4.045984 3.482921 5.000125 4.157289 2.434529 6 7 8 9 10 6 H 0.000000 7 H 3.057482 0.000000 8 H 2.439988 1.797558 0.000000 9 C 3.215954 3.467250 4.045772 0.000000 10 C 3.573936 2.790723 3.482881 1.374515 0.000000 11 H 4.042936 4.172997 5.000059 1.075597 2.124165 12 H 2.909941 4.022899 4.156932 1.073706 2.122719 13 C 3.182842 2.382748 2.434150 2.412760 1.404403 14 H 4.424271 2.933854 4.043208 2.111289 1.075849 15 H 2.932767 3.122375 2.555208 2.705123 2.132228 16 H 4.042948 2.556048 2.631194 3.371873 2.135968 11 12 13 14 15 11 H 0.000000 12 H 1.805436 0.000000 13 C 3.384990 2.706231 0.000000 14 H 2.434831 3.055330 2.131587 0.000000 15 H 3.760512 2.556337 1.075879 3.057688 0.000000 16 H 4.251332 3.752917 1.076911 2.439870 1.797573 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): 4.5906890 4.0329949 2.4713426 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 231.7600705638 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) = -231.620550521 A.U. after 13 cycles Convg = 0.7845D-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 6.10D-06. 25 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= 1.70D-14 2.25D-08. Inverted reduced A of dimension 316 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 -0.012543050 0.001225888 -0.002205190 2 6 -0.000090721 -0.003564810 0.000385254 3 1 -0.000064491 0.000086712 0.000001465 4 1 0.000490119 0.000167734 0.000494071 5 6 0.012717070 0.002336747 0.001497082 6 1 -0.000048641 -0.000136051 -0.000007362 7 1 -0.000390728 0.000076762 0.000235080 8 1 -0.000013787 -0.000185657 -0.000148720 9 6 0.012599301 0.001233658 0.002173815 10 6 -0.000007820 -0.003585898 -0.000279734 11 1 0.000048695 0.000076607 0.000004294 12 1 -0.000475910 0.000175632 -0.000519608 13 6 -0.012659771 0.002345153 -0.001538441 14 1 0.000041191 -0.000136921 0.000011405 15 1 0.000423230 0.000055020 -0.000259379 16 1 -0.000024686 -0.000170576 0.000155968 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717070 RMS 0.003801650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 44 # 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 -1.022947 -1.199812 -0.263231 2 6 0 -1.412434 -0.013064 0.278043 3 1 0 -1.303661 -2.127390 0.202156 4 1 0 -0.801438 -1.273043 -1.310382 5 6 0 -0.930965 1.213730 -0.250382 6 1 0 -1.805845 -0.004894 1.279324 7 1 0 -0.840852 1.282423 -1.321445 8 1 0 -1.300798 2.123645 0.193395 9 6 0 1.022297 -1.200278 0.263206 10 6 0 1.412549 -0.013738 -0.277987 11 1 0 1.302666 -2.128019 -0.202072 12 1 0 0.800564 -1.273370 1.310316 13 6 0 0.931497 1.213277 0.250332 14 1 0 1.806325 -0.005757 -1.279123 15 1 0 0.841222 1.282002 1.321388 16 1 0 1.301850 2.123025 -0.193336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361267 0.000000 3 H 1.075075 2.118482 0.000000 4 H 1.072826 2.117537 1.808289 0.000000 5 C 2.415328 1.419884 3.392164 2.706367 0.000000 6 H 2.102435 1.075826 2.432584 3.053459 2.142536 7 H 2.704526 2.136201 3.763293 2.555794 1.077040 8 H 3.366165 2.141297 4.251044 3.748092 1.077802 9 C 2.111910 2.708803 2.504665 2.409873 3.147450 10 C 2.708991 2.879184 3.475034 2.748350 2.645657 11 H 2.504753 3.474955 2.637488 2.527170 4.019792 12 H 2.409701 2.747967 2.526882 3.071558 3.408759 13 C 3.147475 2.645504 4.019740 3.408912 1.928595 14 H 3.234592 3.575644 4.045680 2.899555 3.168314 15 H 3.485046 2.800845 4.180569 4.019055 2.369761 16 H 4.055960 3.486031 5.001112 4.147877 2.411542 6 7 8 9 10 6 H 0.000000 7 H 3.058168 0.000000 8 H 2.442333 1.792747 0.000000 9 C 3.234165 3.485147 4.055873 0.000000 10 C 3.575382 2.801189 3.486095 1.361273 0.000000 11 H 4.045372 4.180763 5.001106 1.075079 2.118494 12 H 2.898855 4.019016 4.147643 1.072822 2.117523 13 C 3.167934 2.369913 2.411462 2.415297 1.419894 14 H 4.426445 2.944273 4.044362 2.102465 1.075823 15 H 2.943609 3.132721 2.563002 2.704487 2.136202 16 H 4.044074 2.563282 2.631223 3.366143 2.141302 11 12 13 14 15 11 H 0.000000 12 H 1.808272 0.000000 13 C 3.392152 2.706312 0.000000 14 H 2.432634 3.053456 2.142569 0.000000 15 H 3.763257 2.555720 1.077048 3.058170 0.000000 16 H 4.251052 3.748033 1.077796 2.442363 1.792731 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): 4.5883329 4.0306788 2.4695374 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 231.7444205334 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) = -231.623973145 A.U. after 10 cycles Convg = 0.7536D-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= 6.73D-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. 25 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= 2.13D-14 2.35D-08. Inverted reduced A of dimension 316 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 -0.022696029 0.001879077 -0.003950086 2 6 -0.000019659 -0.005632493 0.000697655 3 1 -0.000351930 0.000017997 -0.000007418 4 1 0.000831055 0.000258165 0.000674149 5 6 0.022901889 0.003809822 0.003351305 6 1 -0.000163709 -0.000213465 -0.000034693 7 1 -0.000527916 0.000135278 0.000222834 8 1 0.000087566 -0.000254073 -0.000248823 9 6 0.022711057 0.001857386 0.003954002 10 6 -0.000006780 -0.005629347 -0.000702333 11 1 0.000350759 0.000019342 0.000006144 12 1 -0.000828011 0.000256890 -0.000672089 13 6 -0.022890735 0.003822918 -0.003340018 14 1 0.000156212 -0.000214066 0.000032049 15 1 0.000535125 0.000135745 -0.000227028 16 1 -0.000088894 -0.000249174 0.000244348 ------------------------------------------------------------------- Cartesian Forces: Max 0.022901889 RMS 0.006827164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # OF POINTS ALONG THE PATH = 45 # 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 -1.045889 -1.197875 -0.266928 2 6 0 -1.412377 -0.018644 0.278732 3 1 0 -1.309512 -2.128230 0.202019 4 1 0 -0.791163 -1.270420 -1.305804 5 6 0 -0.907882 1.217394 -0.246724 6 1 0 -1.808333 -0.007053 1.278922 7 1 0 -0.846106 1.284092 -1.321149 8 1 0 -1.299654 2.122102 0.191065 9 6 0 1.045250 -1.198358 0.266908 10 6 0 1.412472 -0.019317 -0.278681 11 1 0 1.308513 -2.128860 -0.201953 12 1 0 0.790320 -1.270757 1.305742 13 6 0 0.908425 1.216957 0.246678 14 1 0 1.808742 -0.007917 -1.278746 15 1 0 0.846535 1.283682 1.321098 16 1 0 1.300688 2.121490 -0.191031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350053 0.000000 3 H 1.074695 2.113485 0.000000 4 H 1.072106 2.112725 1.810540 0.000000 5 C 2.419293 1.434716 3.399394 2.706380 0.000000 6 H 2.095002 1.075777 2.430625 3.051482 2.153527 7 H 2.703970 2.139487 3.765465 2.555148 1.078265 8 H 3.361012 2.145504 4.250358 3.742778 1.078722 9 C 2.158203 2.726132 2.532544 2.418890 3.148715 10 C 2.726293 2.879320 3.476749 2.734272 2.629547 11 H 2.532620 3.476681 2.649009 2.522706 4.013955 12 H 2.418732 2.733937 2.522451 3.053074 3.388944 13 C 3.148738 2.629422 4.013916 3.389077 1.882132 14 H 3.254028 3.577914 4.051161 2.890355 3.153809 15 H 3.501602 2.808071 4.188319 4.013241 2.353813 16 H 4.065755 3.487345 5.002775 4.138068 2.387106 6 7 8 9 10 6 H 0.000000 7 H 3.058318 0.000000 8 H 2.444481 1.787389 0.000000 9 C 3.253662 3.501673 4.065684 0.000000 10 C 3.577689 2.808343 3.487400 1.350059 0.000000 11 H 4.050900 4.188463 5.002767 1.074696 2.113497 12 H 2.889752 4.013191 4.137873 1.072104 2.112717 13 C 3.153490 2.353927 2.387047 2.419272 1.434726 14 H 4.430001 2.952847 4.044682 2.095022 1.075775 15 H 2.952304 3.137914 2.566330 2.703946 2.139481 16 H 4.044437 2.566540 2.628265 3.361004 2.145514 11 12 13 14 15 11 H 0.000000 12 H 1.810526 0.000000 13 C 3.399387 2.706342 0.000000 14 H 2.430661 3.051480 2.153557 0.000000 15 H 3.765441 2.555104 1.078267 3.058310 0.000000 16 H 4.250371 3.742746 1.078721 2.444507 1.787376 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): 4.5849728 4.0266175 2.4666494 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 231.7217373141 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) = -231.628966445 A.U. after 11 cycles Convg = 0.3464D-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. 25 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= 2.58D-14 2.59D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029247019 0.001591368 -0.005340143 2 6 0.000088320 -0.006010696 0.001172061 3 1 -0.000881101 -0.000032854 -0.000126957 4 1 0.000921704 0.000293495 0.000776986 5 6 0.029369813 0.004483566 0.004769976 6 1 -0.000315597 -0.000202877 -0.000059113 7 1 -0.000353608 0.000150399 0.000300793 8 1 0.000287310 -0.000272762 -0.000261791 9 6 0.029257947 0.001571827 0.005345208 10 6 -0.000110387 -0.006009817 -0.001177328 11 1 0.000881035 -0.000033038 0.000125525 12 1 -0.000918864 0.000292522 -0.000776346 13 6 -0.029358110 0.004502529 -0.004764655 14 1 0.000309170 -0.000202986 0.000056790 15 1 0.000358486 0.000151432 -0.000300613 16 1 -0.000289101 -0.000272108 0.000259606 ------------------------------------------------------------------- Cartesian Forces: Max 0.029369813 RMS 0.008737754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94277 # OF POINTS ALONG THE PATH = 46 # 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 -1.069017 -1.196707 -0.270978 2 6 0 -1.412232 -0.023118 0.279676 3 1 0 -1.319910 -2.129044 0.200399 4 1 0 -0.782687 -1.268107 -1.301076 5 6 0 -0.884817 1.220711 -0.242745 6 1 0 -1.811799 -0.008443 1.278337 7 1 0 -0.848124 1.285411 -1.319606 8 1 0 -1.296401 2.120545 0.189170 9 6 0 1.068385 -1.197205 0.270962 10 6 0 1.412311 -0.023789 -0.279629 11 1 0 1.318911 -2.129678 -0.200345 12 1 0 0.781868 -1.268452 1.301016 13 6 0 0.885368 1.220288 0.242703 14 1 0 1.812156 -0.009308 -1.278179 15 1 0 0.848591 1.285011 1.319561 16 1 0 1.297421 2.119936 -0.189153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341018 0.000000 3 H 1.074428 2.109439 0.000000 4 H 1.071534 2.108342 1.812250 0.000000 5 C 2.424590 1.448516 3.406837 2.706420 0.000000 6 H 2.089036 1.075728 2.429167 3.049458 2.164210 7 H 2.703577 2.142001 3.767161 2.554424 1.079426 8 H 3.356725 2.148697 4.249669 3.737339 1.079655 9 C 2.205037 2.744453 2.564617 2.429568 3.150430 10 C 2.744595 2.879386 3.482464 2.722076 2.612840 11 H 2.564688 3.482407 2.669077 2.524010 4.010401 12 H 2.429421 2.721776 2.523777 3.036234 3.370010 13 C 3.150453 2.612736 4.010370 3.370130 1.835542 14 H 3.274986 3.581031 4.060704 2.884149 3.139861 15 H 3.516527 2.811384 4.196510 4.005898 2.334446 16 H 4.075150 3.486359 5.005597 4.128203 2.360856 6 7 8 9 10 6 H 0.000000 7 H 3.058110 0.000000 8 H 2.446326 1.781798 0.000000 9 C 3.274664 3.516575 4.075092 0.000000 10 C 3.580834 2.811605 3.486411 1.341022 0.000000 11 H 4.060478 4.196620 5.005594 1.074429 2.109449 12 H 2.883617 4.005839 4.128038 1.071531 2.108336 13 C 3.139590 2.334533 2.360814 2.424576 1.448526 14 H 4.434955 2.958902 4.043824 2.089051 1.075727 15 H 2.958445 3.137522 2.564544 2.703566 2.141996 16 H 4.043608 2.564706 2.621267 3.356723 2.148707 11 12 13 14 15 11 H 0.000000 12 H 1.812239 0.000000 13 C 3.406834 2.706393 0.000000 14 H 2.429195 3.049456 2.164237 0.000000 15 H 3.767149 2.554402 1.079428 3.058099 0.000000 16 H 4.249682 3.737321 1.079655 2.446346 1.781787 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): 4.5807608 4.0204153 2.4626298 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 231.6885495839 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) = -231.634832416 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= 2.84D-14 2.60D-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 -0.032438699 0.000861540 -0.006273488 2 6 0.000266008 -0.005139215 0.001597751 3 1 -0.001563462 -0.000067519 -0.000311244 4 1 0.000773591 0.000259368 0.000795965 5 6 0.032022870 0.004334504 0.005689632 6 1 -0.000463496 -0.000112353 -0.000087551 7 1 -0.000000943 0.000125362 0.000400197 8 1 0.000571324 -0.000262361 -0.000219393 9 6 0.032447236 0.000841849 0.006278034 10 6 -0.000284781 -0.005138016 -0.001602921 11 1 0.001563505 -0.000068061 0.000310139 12 1 -0.000771186 0.000258617 -0.000795464 13 6 -0.032012479 0.004353989 -0.005684936 14 1 0.000458125 -0.000112367 0.000085564 15 1 0.000004788 0.000126515 -0.000399903 16 1 -0.000572400 -0.000261854 0.000217619 ------------------------------------------------------------------- Cartesian Forces: Max 0.032447236 RMS 0.009580238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25696 # OF POINTS ALONG THE PATH = 47 # 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 -1.092392 -1.196197 -0.275363 2 6 0 -1.411960 -0.026465 0.280842 3 1 0 -1.335788 -2.129784 0.197100 4 1 0 -0.776601 -1.266377 -1.296445 5 6 0 -0.862101 1.223540 -0.238512 6 1 0 -1.816245 -0.008815 1.277517 7 1 0 -0.846838 1.286323 -1.317035 8 1 0 -1.290798 2.119101 0.187800 9 6 0 1.091766 -1.196709 0.275351 10 6 0 1.412027 -0.027136 -0.280798 11 1 0 1.334789 -2.130424 -0.197054 12 1 0 0.775801 -1.266727 1.296387 13 6 0 0.862659 1.223131 0.238473 14 1 0 1.816560 -0.009680 -1.277374 15 1 0 0.847334 1.285932 1.316995 16 1 0 1.291811 2.118495 -0.187796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334076 0.000000 3 H 1.074267 2.106363 0.000000 4 H 1.071101 2.104494 1.813516 0.000000 5 C 2.430950 1.461023 3.414516 2.706699 0.000000 6 H 2.084533 1.075695 2.428302 3.047557 2.174267 7 H 2.703383 2.143825 3.768483 2.553749 1.080456 8 H 3.353369 2.150998 4.249134 3.732137 1.080534 9 C 2.252517 2.763719 2.601878 2.442578 3.152658 10 C 2.763846 2.879295 3.492850 2.712444 2.595695 11 H 2.601945 3.492801 2.699507 2.532431 4.009628 12 H 2.442441 2.712172 2.532213 3.022040 3.352621 13 C 3.152681 2.595607 4.009603 3.352730 1.789500 14 H 3.297552 3.584922 4.075073 2.881690 3.126546 15 H 3.529746 2.810767 4.205628 3.997689 2.312069 16 H 4.084026 3.482937 5.010019 4.118833 2.332992 6 7 8 9 10 6 H 0.000000 7 H 3.057586 0.000000 8 H 2.447776 1.776274 0.000000 9 C 3.297265 3.529776 4.083977 0.000000 10 C 3.584748 2.810948 3.482984 1.334080 0.000000 11 H 4.074874 4.205711 5.010018 1.074267 2.106371 12 H 2.881215 3.997623 4.118692 1.071098 2.104490 13 C 3.126312 2.312137 2.332961 2.430941 1.461032 14 H 4.441255 2.962243 4.041549 2.084543 1.075694 15 H 2.961854 3.131825 2.557510 2.703383 2.143821 16 H 4.041361 2.557638 2.609778 3.353371 2.151007 11 12 13 14 15 11 H 0.000000 12 H 1.813506 0.000000 13 C 3.414516 2.706680 0.000000 14 H 2.428323 3.047555 2.174292 0.000000 15 H 3.768481 2.553744 1.080457 3.057575 0.000000 16 H 4.249146 3.732129 1.080534 2.447789 1.776264 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): 4.5761700 4.0113465 2.4574037 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 231.6426143542 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) = -231.640983461 A.U. after 11 cycles Convg = 0.2396D-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. 25 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= 2.86D-14 2.34D-08. Inverted reduced A of dimension 316 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 -0.033107918 0.000163845 -0.006703028 2 6 0.000471227 -0.003721201 0.001858020 3 1 -0.002273803 -0.000071714 -0.000511187 4 1 0.000470855 0.000167384 0.000741401 5 6 0.031421154 0.003584393 0.006015642 6 1 -0.000581605 0.000025131 -0.000119992 7 1 0.000372443 0.000076074 0.000466638 8 1 0.000841156 -0.000224398 -0.000151022 9 6 0.033114672 0.000144818 0.006706867 10 6 -0.000487015 -0.003719895 -0.001862786 11 1 0.002273838 -0.000072629 0.000510366 12 1 -0.000468833 0.000166711 -0.000740961 13 6 -0.031412142 0.003602994 -0.006011453 14 1 0.000577143 0.000025115 0.000118308 15 1 -0.000369332 0.000077260 -0.000466374 16 1 -0.000841842 -0.000223889 0.000149561 ------------------------------------------------------------------- Cartesian Forces: Max 0.033114672 RMS 0.009580104 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= -0.0033151172 Current lowest Hessian eigenvalue = 0.0004389740 Pt 48 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57113 # OF POINTS ALONG THE PATH = 48 # 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 -1.116164 -1.196149 -0.280036 2 6 0 -1.411556 -0.028772 0.282168 3 1 0 -1.357901 -2.130285 0.192031 4 1 0 -0.773363 -1.265499 -1.292105 5 6 0 -0.840217 1.225765 -0.234174 6 1 0 -1.821652 -0.007972 1.276394 7 1 0 -0.842616 1.286751 -1.313768 8 1 0 -1.283036 2.117855 0.186928 9 6 0 1.115542 -1.196674 0.280026 10 6 0 1.411612 -0.029442 -0.282127 11 1 0 1.356902 -2.130934 -0.191991 12 1 0 0.772578 -1.265854 1.292049 13 6 0 0.840781 1.225369 0.234137 14 1 0 1.821932 -0.008837 -1.276263 15 1 0 0.843135 1.286371 1.313732 16 1 0 1.284044 2.117252 -0.186935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328946 0.000000 3 H 1.074195 2.104129 0.000000 4 H 1.070797 2.101219 1.814442 0.000000 5 C 2.438015 1.472040 3.422385 2.707413 0.000000 6 H 2.081334 1.075684 2.427987 3.045894 2.183377 7 H 2.703373 2.145066 3.769494 2.553282 1.081318 8 H 3.350899 2.152579 4.248803 3.727518 1.081314 9 C 2.300908 2.783922 2.645239 2.458515 3.155567 10 C 2.784036 2.879011 3.508357 2.705921 2.578483 11 H 2.645303 3.508314 2.741829 2.548972 4.012049 12 H 2.458385 2.705674 2.548768 3.011277 3.337459 13 C 3.155591 2.578410 4.012030 3.337559 1.745012 14 H 3.321835 3.589506 4.094847 2.883576 3.114037 15 H 3.541448 2.806663 4.216196 3.989423 2.287654 16 H 4.092467 3.477317 5.016478 4.110636 2.304227 6 7 8 9 10 6 H 0.000000 7 H 3.056756 0.000000 8 H 2.448711 1.771099 0.000000 9 C 3.321576 3.541463 4.092425 0.000000 10 C 3.589352 2.806811 3.477359 1.328949 0.000000 11 H 4.094670 4.216258 5.016479 1.074195 2.104135 12 H 2.883149 3.989352 4.110515 1.070794 2.101217 13 C 3.113836 2.287707 2.304204 2.438010 1.472049 14 H 4.448794 2.963068 4.037892 2.081342 1.075683 15 H 2.962737 3.121781 2.545910 2.703381 2.145064 16 H 4.037729 2.546010 2.594161 3.350903 2.152587 11 12 13 14 15 11 H 0.000000 12 H 1.814434 0.000000 13 C 3.422387 2.707401 0.000000 14 H 2.428002 3.045893 2.183399 0.000000 15 H 3.769500 2.553293 1.081319 3.056744 0.000000 16 H 4.248814 3.727519 1.081314 2.448717 1.771091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718547 3.9982301 2.4507809 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 231.5791867731 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) = -231.646989932 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= 1.72D-09 7.31D-06. 24 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= 2.63D-14 2.22D-08. Inverted reduced A of dimension 315 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 -0.032125528 -0.000243371 -0.006666769 2 6 0.000609768 -0.002295855 0.001914054 3 1 -0.002897384 -0.000032560 -0.000684372 4 1 0.000106444 0.000041692 0.000640128 5 6 0.028289516 0.002517246 0.005717112 6 1 -0.000657820 0.000173273 -0.000154339 7 1 0.000643897 0.000014195 0.000472660 8 1 0.001006120 -0.000174483 -0.000089002 9 6 0.032130963 -0.000261153 0.006669900 10 6 -0.000622810 -0.002294604 -0.001918335 11 1 0.002897393 -0.000033805 0.000683779 12 1 -0.000104773 0.000041023 -0.000639704 13 6 -0.028282000 0.002533796 -0.005713368 14 1 0.000654155 0.000173211 0.000152906 15 1 -0.000641407 0.000015352 -0.000472453 16 1 -0.001006533 -0.000173957 0.000087803 ------------------------------------------------------------------- Cartesian Forces: Max 0.032130963 RMS 0.008982989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88528 # OF POINTS ALONG THE PATH = 49 # 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 -1.140589 -1.196335 -0.284939 2 6 0 -1.411080 -0.030179 0.283584 3 1 0 -1.386841 -2.130259 0.185207 4 1 0 -0.773337 -1.265713 -1.288191 5 6 0 -0.819814 1.227292 -0.229967 6 1 0 -1.828003 -0.005786 1.274894 7 1 0 -0.836215 1.286593 -1.310219 8 1 0 -1.273747 2.116816 0.186393 9 6 0 1.139971 -1.196874 0.284931 10 6 0 1.411126 -0.030848 -0.283546 11 1 0 1.385842 -2.130920 -0.185171 12 1 0 0.772566 -1.266074 1.288137 13 6 0 0.820384 1.226907 0.229933 14 1 0 1.828252 -0.006651 -1.274775 15 1 0 0.836755 1.286223 1.310186 16 1 0 1.274752 2.116217 -0.186409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325256 0.000000 3 H 1.074192 2.102522 0.000000 4 H 1.070609 2.098508 1.815139 0.000000 5 C 2.445381 1.481406 3.430311 2.708703 0.000000 6 H 2.079188 1.075693 2.428050 3.044527 2.191240 7 H 2.703475 2.145825 3.770194 2.553175 1.082003 8 H 3.349157 2.153577 4.248580 3.723749 1.081972 9 C 2.350683 2.805181 2.695539 2.477943 3.159503 10 C 2.805284 2.878625 3.529288 2.702977 2.561812 11 H 2.695600 3.529251 2.797311 2.574352 4.018024 12 H 2.477821 2.702753 2.574162 3.004544 3.325235 13 C 3.159527 2.561752 4.018010 3.325327 1.703454 14 H 3.348006 3.594761 4.120446 2.890273 3.102659 15 H 3.552100 2.799927 4.228748 3.982002 2.262690 16 H 4.100803 3.470101 5.025408 4.104393 2.275806 6 7 8 9 10 6 H 0.000000 7 H 3.055601 0.000000 8 H 2.448974 1.766508 0.000000 9 C 3.347773 3.552101 4.100767 0.000000 10 C 3.594624 2.800045 3.470136 1.325258 0.000000 11 H 4.120289 4.228790 5.025409 1.074193 2.102527 12 H 2.889889 3.981927 4.104288 1.070606 2.098507 13 C 3.102487 2.262730 2.275789 2.445379 1.481414 14 H 4.457467 2.961945 4.033178 2.079193 1.075692 15 H 2.961667 3.108915 2.531209 2.703490 2.145824 16 H 4.033037 2.531286 2.575622 3.349164 2.153583 11 12 13 14 15 11 H 0.000000 12 H 1.815132 0.000000 13 C 3.430315 2.708697 0.000000 14 H 2.428061 3.044526 2.191258 0.000000 15 H 3.770206 2.553199 1.082004 3.055587 0.000000 16 H 4.248590 3.723757 1.081971 2.448974 1.766501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685305 3.9793201 2.4423791 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 231.4868232146 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) = -231.652563315 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. 25 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= 2.40D-14 2.55D-08. Inverted reduced A of dimension 316 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 -0.030163321 -0.000322436 -0.006257669 2 6 0.000565760 -0.001139537 0.001785459 3 1 -0.003349728 0.000054144 -0.000803496 4 1 -0.000250208 -0.000090747 0.000518641 5 6 0.023381827 0.001379774 0.004853404 6 1 -0.000690282 0.000302311 -0.000185087 7 1 0.000754662 -0.000052916 0.000416573 8 1 0.001016325 -0.000129458 -0.000055623 9 6 0.030167794 -0.000338623 0.006260152 10 6 -0.000576307 -0.001138521 -0.001789208 11 1 0.003349724 0.000052650 0.000803073 12 1 0.000251563 -0.000091431 -0.000518220 13 6 -0.023375846 0.001393429 -0.004850114 14 1 0.000687319 0.000302185 0.000183863 15 1 -0.000752730 -0.000051863 -0.000416413 16 1 -0.001016549 -0.000128962 0.000054665 ------------------------------------------------------------------- Cartesian Forces: Max 0.030167794 RMS 0.008012231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19938 # OF POINTS ALONG THE PATH = 50 # 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 -1.165976 -1.196537 -0.290006 2 6 0 -1.410704 -0.030839 0.285010 3 1 0 -1.422947 -2.129316 0.176762 4 1 0 -0.776866 -1.267202 -1.284799 5 6 0 -0.801727 1.228051 -0.226208 6 1 0 -1.835275 -0.002211 1.272979 7 1 0 -0.828684 1.285697 -1.306853 8 1 0 -1.263970 2.115914 0.185901 9 6 0 1.165362 -1.197089 0.290000 10 6 0 1.410742 -0.031507 -0.284976 11 1 0 1.421948 -2.129993 -0.176730 12 1 0 0.776109 -1.267569 1.284748 13 6 0 0.802300 1.227678 0.226176 14 1 0 1.835496 -0.003078 -1.272871 15 1 0 0.829242 1.285337 1.306822 16 1 0 1.264973 2.115320 -0.185926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322643 0.000000 3 H 1.074236 2.101303 0.000000 4 H 1.070521 2.096341 1.815715 0.000000 5 C 2.452627 1.488960 3.438054 2.710631 0.000000 6 H 2.077811 1.075716 2.428226 3.043463 2.197574 7 H 2.703559 2.146169 3.770487 2.553520 1.082518 8 H 3.347898 2.154044 4.248216 3.720982 1.082499 9 C 2.402404 2.827769 2.753399 2.501431 3.164998 10 C 2.827861 2.878444 3.555812 2.704112 2.546558 11 H 2.753456 3.555779 2.866772 2.609025 4.027858 12 H 2.501318 2.703910 2.608847 3.002383 3.316727 13 C 3.165023 2.546510 4.027849 3.316811 1.666600 14 H 3.376271 3.600775 4.152081 2.902170 3.092916 15 H 3.562366 2.791733 4.243730 3.976373 2.239089 16 H 4.109591 3.462228 5.037200 4.100985 2.249470 6 7 8 9 10 6 H 0.000000 7 H 3.054090 0.000000 8 H 2.448384 1.762683 0.000000 9 C 3.376064 3.562356 4.109560 0.000000 10 C 3.600654 2.791825 3.462258 1.322646 0.000000 11 H 4.151941 4.243755 5.037200 1.074236 2.101306 12 H 2.901827 3.976295 4.100896 1.070518 2.096341 13 C 3.092770 2.239119 2.249458 2.452627 1.488967 14 H 4.467205 2.959721 4.028006 2.077814 1.075715 15 H 2.959489 3.095160 2.515523 2.703580 2.146169 16 H 4.027887 2.515581 2.556131 3.347907 2.154048 11 12 13 14 15 11 H 0.000000 12 H 1.815710 0.000000 13 C 3.438059 2.710631 0.000000 14 H 2.428234 3.043462 2.197589 0.000000 15 H 3.770505 2.553555 1.082518 3.054076 0.000000 16 H 4.248224 3.720996 1.082498 2.448378 1.762677 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): 4.5668841 3.9523806 2.4316120 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 231.3447262124 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) = -231.657538605 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. 24 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= 2.25D-14 2.70D-08. Inverted reduced A of dimension 315 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 -0.027677375 -0.000166776 -0.005586044 2 6 0.000243085 -0.000338662 0.001521530 3 1 -0.003578422 0.000179879 -0.000856343 4 1 -0.000557298 -0.000205983 0.000395500 5 6 0.017557570 0.000359758 0.003598415 6 1 -0.000683751 0.000392653 -0.000204850 7 1 0.000709992 -0.000119640 0.000314736 8 1 0.000875861 -0.000098858 -0.000058715 9 6 0.027681127 -0.000181206 0.005587968 10 6 -0.000251392 -0.000338059 -0.001524721 11 1 0.003578425 0.000178240 0.000856036 12 1 0.000558376 -0.000206671 -0.000395086 13 6 -0.017553075 0.000370077 -0.003595608 14 1 0.000681404 0.000392461 0.000203802 15 1 -0.000708563 -0.000118765 -0.000314607 16 1 -0.000875964 -0.000098447 0.000057986 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681127 RMS 0.006883801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51338 # OF POINTS ALONG THE PATH = 51 # 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 -1.192507 -1.196568 -0.295132 2 6 0 -1.410751 -0.030906 0.286357 3 1 0 -1.465903 -2.127040 0.167035 4 1 0 -0.784266 -1.270039 -1.282019 5 6 0 -0.786858 1.228015 -0.223246 6 1 0 -1.843402 0.002675 1.270687 7 1 0 -0.821194 1.283886 -1.304138 8 1 0 -1.254989 2.115038 0.185061 9 6 0 1.191896 -1.197134 0.295128 10 6 0 1.410782 -0.031573 -0.286325 11 1 0 1.464904 -2.127737 -0.167005 12 1 0 0.783521 -1.270414 1.281971 13 6 0 0.787436 1.227650 0.223217 14 1 0 1.843598 0.001805 -1.270590 15 1 0 0.821766 1.283536 1.304109 16 1 0 1.255991 2.114447 -0.185093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320806 0.000000 3 H 1.074301 2.100252 0.000000 4 H 1.070516 2.094692 1.816270 0.000000 5 C 2.459334 1.494596 3.445260 2.713168 0.000000 6 H 2.076930 1.075742 2.428217 3.042676 2.202176 7 H 2.703446 2.146143 3.770201 2.554288 1.082880 8 H 3.346823 2.153972 4.247356 3.719226 1.082899 9 C 2.456377 2.852006 2.818693 2.529412 3.172622 10 C 2.852088 2.879064 3.587734 2.709878 2.533804 11 H 2.818745 3.587705 2.949782 2.652860 4.041617 12 H 2.529307 2.709697 2.652696 3.005329 3.312690 13 C 3.172648 2.533767 4.041613 3.312768 1.636378 14 H 3.406692 3.607760 4.189456 2.919484 3.085420 15 H 3.572924 2.783471 4.261267 3.973429 2.218912 16 H 4.119475 3.454897 5.052021 4.101297 2.227207 6 7 8 9 10 6 H 0.000000 7 H 3.052235 0.000000 8 H 2.446812 1.759746 0.000000 9 C 3.406507 3.572905 4.119447 0.000000 10 C 3.607655 2.783540 3.454921 1.320808 0.000000 11 H 4.189332 4.261278 5.052020 1.074301 2.100255 12 H 2.919179 3.973351 4.101221 1.070514 2.094693 13 C 3.085298 2.218933 2.227199 2.459337 1.494602 14 H 4.477952 2.957359 4.023172 2.076932 1.075741 15 H 2.957168 3.082576 2.501315 2.703472 2.146144 16 H 4.023073 2.501358 2.538117 3.346833 2.153975 11 12 13 14 15 11 H 0.000000 12 H 1.816265 0.000000 13 C 3.445266 2.713171 0.000000 14 H 2.428221 3.042675 2.202188 0.000000 15 H 3.770223 2.554332 1.082880 3.052220 0.000000 16 H 4.247363 3.719246 1.082899 2.446802 1.759741 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): 4.5674803 3.9152936 2.4178500 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 231.1259955166 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) = -231.661869921 A.U. after 11 cycles Convg = 0.1847D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.55D-08. Inverted reduced A of dimension 314 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 -0.024976904 0.000085998 -0.004763450 2 6 -0.000379985 0.000128434 0.001183145 3 1 -0.003566352 0.000321274 -0.000843212 4 1 -0.000792849 -0.000285939 0.000281700 5 6 0.011858719 -0.000419880 0.002238501 6 1 -0.000647889 0.000435991 -0.000207465 7 1 0.000565785 -0.000179470 0.000195944 8 1 0.000642753 -0.000082810 -0.000091737 9 6 0.024980074 0.000073338 0.004764921 10 6 0.000373650 0.000128484 -0.001185785 11 1 0.003566378 0.000319601 0.000842980 12 1 0.000793693 -0.000286606 -0.000281303 13 6 -0.011855569 -0.000412822 -0.002236199 14 1 0.000646077 0.000435743 0.000206572 15 1 -0.000564793 -0.000178818 -0.000195834 16 1 -0.000642787 -0.000082517 0.000091221 ------------------------------------------------------------------- Cartesian Forces: Max 0.024980074 RMS 0.005808592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82726 # OF POINTS ALONG THE PATH = 52 # 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 -1.220042 -1.196309 -0.300150 2 6 0 -1.411657 -0.030538 0.287526 3 1 0 -1.514204 -2.123163 0.156635 4 1 0 -0.795639 -1.274087 -1.279931 5 6 0 -0.775759 1.227227 -0.221327 6 1 0 -1.852215 0.008612 1.268164 7 1 0 -0.814707 1.281039 -1.302409 8 1 0 -1.247895 2.114089 0.183483 9 6 0 1.219434 -1.196890 0.300148 10 6 0 1.411682 -0.031205 -0.287498 11 1 0 1.513205 -2.123882 -0.156608 12 1 0 0.794904 -1.274472 1.279887 13 6 0 0.776340 1.226869 0.221300 14 1 0 1.852388 0.007739 -1.268077 15 1 0 0.815291 1.280696 1.302382 16 1 0 1.248897 2.113501 -0.183521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319509 0.000000 3 H 1.074357 2.099221 0.000000 4 H 1.070579 2.093518 1.816862 0.000000 5 C 2.465184 1.498423 3.451561 2.716176 0.000000 6 H 2.076316 1.075767 2.427801 3.042115 2.205076 7 H 2.702975 2.145805 3.769178 2.555297 1.083121 8 H 3.345656 2.153385 4.245698 3.718314 1.083193 9 C 2.512250 2.878051 2.889871 2.561860 3.182621 10 C 2.878125 2.881302 3.624135 2.720652 2.524466 11 H 2.889919 3.624109 3.043571 2.704582 4.058753 12 H 2.561764 2.720490 2.704432 3.013718 3.313476 13 C 3.182647 2.524438 4.058754 3.313547 1.613979 14 H 3.438959 3.615986 4.231370 2.941983 3.080583 15 H 3.584166 2.776430 4.280834 3.973708 2.203631 16 H 4.130872 3.449251 5.069493 4.105849 2.210462 6 7 8 9 10 6 H 0.000000 7 H 3.050137 0.000000 8 H 2.444333 1.757697 0.000000 9 C 3.438796 3.584139 4.130848 0.000000 10 C 3.615895 2.776480 3.449270 1.319510 0.000000 11 H 4.231259 4.280832 5.069490 1.074357 2.099223 12 H 2.941714 3.973631 4.105785 1.070577 2.093520 13 C 3.080482 2.203646 2.210456 2.465188 1.498428 14 H 4.489610 2.955651 4.019389 2.076316 1.075766 15 H 2.955496 3.072757 2.490626 2.703005 2.145807 16 H 4.019308 2.490656 2.523620 3.345667 2.153387 11 12 13 14 15 11 H 0.000000 12 H 1.816858 0.000000 13 C 3.451567 2.716184 0.000000 14 H 2.427801 3.042114 2.205085 0.000000 15 H 3.769203 2.555348 1.083122 3.050123 0.000000 16 H 4.245704 3.718337 1.083193 2.444319 1.757693 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): 4.5706202 3.8673510 2.4008078 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 230.8111401137 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) = -231.665612103 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. 23 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= 1.93D-14 2.33D-08. Inverted reduced A of dimension 314 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 -0.022287010 0.000320849 -0.003902593 2 6 -0.001199313 0.000348662 0.000834147 3 1 -0.003345201 0.000442267 -0.000774606 4 1 -0.000948046 -0.000322242 0.000184507 5 6 0.007276899 -0.000921829 0.001078956 6 1 -0.000595883 0.000437145 -0.000191906 7 1 0.000401102 -0.000225305 0.000091663 8 1 0.000406116 -0.000075003 -0.000137962 9 6 0.022289673 0.000309850 0.003903721 10 6 0.001194644 0.000348110 -0.000836292 11 1 0.003345254 0.000440656 0.000774420 12 1 0.000948703 -0.000322863 -0.000184139 13 6 -0.007274874 -0.000917456 -0.001077142 14 1 0.000594518 0.000436860 0.000191157 15 1 -0.000400465 -0.000224878 -0.000091565 16 1 -0.000406118 -0.000074823 0.000137635 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289673 RMS 0.004929995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14113 # OF POINTS ALONG THE PATH = 53 # 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 -1.248178 -1.195727 -0.304869 2 6 0 -1.413808 -0.029878 0.288444 3 1 0 -1.565374 -2.117736 0.146319 4 1 0 -0.810689 -1.278987 -1.278555 5 6 0 -0.768145 1.225803 -0.220452 6 1 0 -1.861484 0.015235 1.265622 7 1 0 -0.809553 1.277167 -1.301724 8 1 0 -1.242990 2.113047 0.180926 9 6 0 1.247573 -1.196321 0.304868 10 6 0 1.413828 -0.030546 -0.288419 11 1 0 1.564374 -2.118479 -0.146294 12 1 0 0.809964 -1.279380 1.278515 13 6 0 0.768728 1.225449 0.220428 14 1 0 1.861638 0.014357 -1.265544 15 1 0 0.810144 1.276829 1.301699 16 1 0 1.243991 2.112461 -0.180967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318582 0.000000 3 H 1.074376 2.098171 0.000000 4 H 1.070697 2.092729 1.817502 0.000000 5 C 2.470094 1.500864 3.456783 2.719442 0.000000 6 H 2.075816 1.075790 2.426949 3.041712 2.206645 7 H 2.702095 2.145257 3.767421 2.556260 1.083283 8 H 3.344250 2.152410 4.243189 3.717911 1.083413 9 C 2.569154 2.905824 2.964256 2.598173 3.194647 10 C 2.905889 2.885879 3.663469 2.736321 2.518738 11 H 2.964299 3.663444 3.143397 2.761827 4.078035 12 H 2.598086 2.736176 2.761691 3.027395 3.318626 13 C 3.194674 2.518717 4.078040 3.318691 1.598860 14 H 3.472485 3.625656 4.275931 2.968879 3.078242 15 H 3.596009 2.771305 4.301286 3.977060 2.193296 16 H 4.143714 3.445847 5.088636 4.114406 2.199185 6 7 8 9 10 6 H 0.000000 7 H 3.047999 0.000000 8 H 2.441294 1.756364 0.000000 9 C 3.472341 3.595977 4.143692 0.000000 10 C 3.625577 2.771340 3.445861 1.318583 0.000000 11 H 4.275833 4.301274 5.088632 1.074376 2.098172 12 H 2.968641 3.976984 4.114351 1.070696 2.092731 13 C 3.078159 2.193306 2.199181 2.470100 1.500868 14 H 4.502048 2.954870 4.016900 2.075816 1.075789 15 H 2.954745 3.066143 2.484100 2.702126 2.145260 16 H 4.016834 2.484121 2.513173 3.344262 2.152410 11 12 13 14 15 11 H 0.000000 12 H 1.817499 0.000000 13 C 3.456789 2.719452 0.000000 14 H 2.426947 3.041712 2.206651 0.000000 15 H 3.767447 2.556314 1.083283 3.047985 0.000000 16 H 4.243194 3.717937 1.083413 2.441278 1.756361 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): 4.5762647 3.8100852 2.3808347 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 230.4028525518 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) = -231.668864864 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= 1.75D-14 2.13D-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 -0.019756206 0.000488499 -0.003101067 2 6 -0.002012695 0.000435168 0.000526770 3 1 -0.002994181 0.000512078 -0.000669181 4 1 -0.001026909 -0.000319974 0.000109344 5 6 0.004241825 -0.001200829 0.000275962 6 1 -0.000539580 0.000412330 -0.000164309 7 1 0.000275441 -0.000253676 0.000019428 8 1 0.000234266 -0.000068551 -0.000180600 9 6 0.019758420 0.000478975 0.003101947 10 6 0.002009360 0.000434090 -0.000528508 11 1 0.002994255 0.000510595 0.000669029 12 1 0.001027418 -0.000320535 -0.000109017 13 6 -0.004240668 -0.001198320 -0.000274575 14 1 0.000538575 0.000412032 0.000163694 15 1 -0.000275067 -0.000253433 -0.000019340 16 1 -0.000234255 -0.000068448 0.000180424 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758420 RMS 0.004261178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45513 # OF POINTS ALONG THE PATH = 54 # 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 -1.276549 -1.194847 -0.309157 2 6 0 -1.417371 -0.029014 0.289087 3 1 0 -1.617099 -2.111072 0.136705 4 1 0 -0.828843 -1.284311 -1.277816 5 6 0 -0.763068 1.223858 -0.220432 6 1 0 -1.871019 0.022263 1.263230 7 1 0 -0.805400 1.272375 -1.301916 8 1 0 -1.239748 2.111963 0.177328 9 6 0 1.275947 -1.195455 0.309158 10 6 0 1.417387 -0.029684 -0.289064 11 1 0 1.616099 -2.111839 -0.136681 12 1 0 0.828126 -1.284714 1.277780 13 6 0 0.763652 1.223507 0.220410 14 1 0 1.871157 0.021380 -1.263162 15 1 0 0.805997 1.272040 1.301893 16 1 0 1.240750 2.111378 -0.177371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317912 0.000000 3 H 1.074354 2.097160 0.000000 4 H 1.070861 2.092205 1.818172 0.000000 5 C 2.474200 1.502468 3.461022 2.722737 0.000000 6 H 2.075368 1.075817 2.425831 3.041411 2.207406 7 H 2.700876 2.144624 3.765129 2.556907 1.083399 8 H 3.342605 2.151237 4.240055 3.717656 1.083590 9 C 2.626318 2.935123 3.039376 2.637522 3.207978 10 C 2.935182 2.893114 3.704262 2.756314 2.516040 11 H 3.039413 3.704238 3.244735 2.822185 4.098088 12 H 2.637442 2.756184 2.822064 3.045754 3.327081 13 C 3.208005 2.516026 4.098097 3.327141 1.589093 14 H 3.506762 3.636815 4.321447 2.999173 3.077723 15 H 3.608047 2.768010 4.321400 3.982779 2.186724 16 H 4.157557 3.444484 5.108329 4.126124 2.191993 6 7 8 9 10 6 H 0.000000 7 H 3.046030 0.000000 8 H 2.438141 1.755486 0.000000 9 C 3.506635 3.608012 4.157537 0.000000 10 C 3.636747 2.768033 3.444494 1.317913 0.000000 11 H 4.321358 4.321381 5.108324 1.074354 2.097160 12 H 2.998964 3.982706 4.126077 1.070860 2.092207 13 C 3.077654 2.186730 2.191991 2.474206 1.502471 14 H 4.515145 2.954733 4.015380 2.075367 1.075816 15 H 2.954632 3.062095 2.480966 2.700908 2.144627 16 H 4.015326 2.480979 2.505730 3.342617 2.151237 11 12 13 14 15 11 H 0.000000 12 H 1.818169 0.000000 13 C 3.461028 2.722749 0.000000 14 H 2.425827 3.041411 2.207410 0.000000 15 H 3.765156 2.556963 1.083400 3.046017 0.000000 16 H 4.240060 3.717683 1.083590 2.438123 1.755483 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): 4.5841970 3.7463504 2.3587063 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 229.9233853870 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) = -231.671716214 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= 7.89D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.95D-08. Inverted reduced A of dimension 314 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 -0.017448411 0.000596062 -0.002411481 2 6 -0.002641503 0.000473451 0.000285547 3 1 -0.002600913 0.000527397 -0.000549299 4 1 -0.001044785 -0.000293743 0.000057304 5 6 0.002512923 -0.001348768 -0.000210122 6 1 -0.000484175 0.000379035 -0.000133862 7 1 0.000203810 -0.000267444 -0.000023247 8 1 0.000139918 -0.000060852 -0.000212275 9 6 0.017450241 0.000587808 0.002412183 10 6 0.002639181 0.000471996 -0.000286971 11 1 0.002601001 0.000526074 0.000549179 12 1 0.001045180 -0.000294241 -0.000057021 13 6 -0.002512394 -0.001347399 0.000211168 14 1 0.000483449 0.000378744 0.000133367 15 1 -0.000203620 -0.000267330 0.000023322 16 1 -0.000139903 -0.000060790 0.000212208 ------------------------------------------------------------------- Cartesian Forces: Max 0.017450241 RMS 0.003737208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.76927 # OF POINTS ALONG THE PATH = 55 # 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 -1.304953 -1.193705 -0.312961 2 6 0 -1.422279 -0.027971 0.289469 3 1 0 -1.667947 -2.103533 0.128148 4 1 0 -0.849502 -1.289737 -1.277589 5 6 0 -0.759535 1.221451 -0.221066 6 1 0 -1.880677 0.029595 1.261072 7 1 0 -0.801670 1.266748 -1.302791 8 1 0 -1.237387 2.110895 0.172699 9 6 0 1.304354 -1.194326 0.312963 10 6 0 1.422292 -0.028644 -0.289448 11 1 0 1.666947 -2.104324 -0.128126 12 1 0 0.848793 -1.290150 1.277558 13 6 0 0.760120 1.221101 0.221045 14 1 0 1.880801 0.028706 -1.261012 15 1 0 0.802270 1.266414 1.302769 16 1 0 1.238390 2.110311 -0.172743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317430 0.000000 3 H 1.074304 2.096266 0.000000 4 H 1.071058 2.091841 1.818849 0.000000 5 C 2.477680 1.503639 3.464488 2.725876 0.000000 6 H 2.074970 1.075851 2.424666 3.041178 2.207762 7 H 2.699423 2.144002 3.762554 2.557057 1.083492 8 H 3.340780 2.150016 4.236599 3.717270 1.083746 9 C 2.683331 2.965715 3.113742 2.679190 3.221926 10 C 2.965769 2.902883 3.745548 2.779897 2.515509 11 H 3.113773 3.745524 3.344727 2.883980 4.117916 12 H 2.679119 2.779782 2.883872 3.068059 3.337774 13 C 3.221952 2.515498 4.117928 3.337829 1.582661 14 H 3.541485 3.649321 4.366901 3.032016 3.078230 15 H 3.619828 2.766013 4.340305 3.990051 2.182505 16 H 4.171903 3.444568 5.127749 4.140085 2.187261 6 7 8 9 10 6 H 0.000000 7 H 3.044371 0.000000 8 H 2.435198 1.754851 0.000000 9 C 3.541372 3.619791 4.171884 0.000000 10 C 3.649261 2.766028 3.444576 1.317431 0.000000 11 H 4.366820 4.340281 5.127741 1.074304 2.096266 12 H 3.031832 3.989982 4.140044 1.071057 2.091843 13 C 3.078173 2.182510 2.187260 2.477686 1.503642 14 H 4.528755 2.954682 4.014242 2.074969 1.075851 15 H 2.954600 3.059667 2.480001 2.699453 2.144005 16 H 4.014197 2.480010 2.499760 3.340792 2.150016 11 12 13 14 15 11 H 0.000000 12 H 1.818847 0.000000 13 C 3.464493 2.725888 0.000000 14 H 2.424661 3.041177 2.207765 0.000000 15 H 3.762579 2.557111 1.083492 3.044359 0.000000 16 H 4.236603 3.717296 1.083746 2.435180 1.754850 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): 4.5942475 3.6788846 2.3352322 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 229.4000349444 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) = -231.674227053 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. 22 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 1.80D-08. Inverted reduced A of dimension 313 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 -0.015371765 0.000664721 -0.001842258 2 6 -0.003011809 0.000500188 0.000109677 3 1 -0.002224056 0.000506573 -0.000433143 4 1 -0.001021083 -0.000258024 0.000024393 5 6 0.001603973 -0.001429646 -0.000498923 6 1 -0.000429311 0.000347022 -0.000106511 7 1 0.000172129 -0.000272769 -0.000047449 8 1 0.000098791 -0.000053114 -0.000234588 9 6 0.015373284 0.000657547 0.001842824 10 6 0.003010222 0.000498525 -0.000110856 11 1 0.002224157 0.000505417 0.000433053 12 1 0.001021387 -0.000258466 -0.000024154 13 6 -0.001603881 -0.001428922 0.000499714 14 1 0.000428799 0.000346751 0.000106119 15 1 -0.000172062 -0.000272732 0.000047511 16 1 -0.000098776 -0.000053070 0.000234592 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373284 RMS 0.003299805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08348 # OF POINTS ALONG THE PATH = 56 # 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 -1.333297 -1.192323 -0.316272 2 6 0 -1.428325 -0.026743 0.289620 3 1 0 -1.717281 -2.095381 0.120809 4 1 0 -0.872190 -1.295091 -1.277755 5 6 0 -0.756849 1.218601 -0.222245 6 1 0 -1.890298 0.037240 1.259173 7 1 0 -0.797862 1.260294 -1.304237 8 1 0 -1.235325 2.109871 0.167005 9 6 0 1.332702 -1.192958 0.316275 10 6 0 1.428335 -0.027419 -0.289602 11 1 0 1.716281 -2.096196 -0.120788 12 1 0 0.871487 -1.295513 1.277728 13 6 0 0.757433 1.218253 0.222225 14 1 0 1.890411 0.036345 -1.259119 15 1 0 0.798462 1.259960 1.304216 16 1 0 1.236328 2.109288 -0.167049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317085 0.000000 3 H 1.074242 2.095532 0.000000 4 H 1.071276 2.091568 1.819513 0.000000 5 C 2.480663 1.504582 3.467361 2.728745 0.000000 6 H 2.074632 1.075892 2.423608 3.040995 2.207922 7 H 2.697795 2.143438 3.759873 2.556603 1.083572 8 H 3.338809 2.148814 4.233032 3.716580 1.083891 9 C 2.740012 2.997338 3.186686 2.722665 3.236022 10 C 2.997387 2.914791 3.786794 2.806395 2.516372 11 H 3.186711 3.786769 3.442051 2.946273 4.136973 12 H 2.722601 2.806291 2.946178 3.093687 3.349950 13 C 3.236048 2.516365 4.136987 3.350001 1.578164 14 H 3.576435 3.662866 4.411791 3.066762 3.079094 15 H 3.630988 2.764704 4.357491 3.998242 2.179630 16 H 4.186392 3.445512 5.146446 4.155636 2.183832 6 7 8 9 10 6 H 0.000000 7 H 3.043082 0.000000 8 H 2.432616 1.754341 0.000000 9 C 3.576334 3.630951 4.186374 0.000000 10 C 3.662814 2.764714 3.445517 1.317086 0.000000 11 H 4.411717 4.357464 5.146437 1.074242 2.095532 12 H 3.066598 3.998177 4.155599 1.071275 2.091571 13 C 3.079047 2.179632 2.183831 2.480669 1.504584 14 H 4.542637 2.954133 4.012926 2.074631 1.075892 15 H 2.954065 3.058150 2.480300 2.697823 2.143442 16 H 4.012889 2.480306 2.494126 3.338820 2.148814 11 12 13 14 15 11 H 0.000000 12 H 1.819511 0.000000 13 C 3.467365 2.728757 0.000000 14 H 2.423604 3.040995 2.207924 0.000000 15 H 3.759896 2.556653 1.083572 3.043071 0.000000 16 H 4.233036 3.716606 1.083890 2.432599 1.754339 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): 4.6063344 3.6097294 2.3110664 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 228.8555848002 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) = -231.676440799 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. 22 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= 1.34D-14 1.81D-08. Inverted reduced A of dimension 313 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 -0.013514456 0.000707353 -0.001381185 2 6 -0.003138481 0.000521063 -0.000013370 3 1 -0.001889078 0.000469141 -0.000330222 4 1 -0.000972932 -0.000221850 0.000004707 5 6 0.001128324 -0.001468030 -0.000687835 6 1 -0.000373297 0.000318525 -0.000083681 7 1 0.000162252 -0.000274618 -0.000062112 8 1 0.000083231 -0.000046977 -0.000251880 9 6 0.013515730 0.000701098 0.001381643 10 6 0.003137411 0.000519331 0.000012390 11 1 0.001889191 0.000468145 0.000330158 12 1 0.000973165 -0.000222246 -0.000004510 13 6 -0.001128522 -0.001467657 0.000688436 14 1 0.000372943 0.000318283 0.000083375 15 1 -0.000162264 -0.000274619 0.000062162 16 1 -0.000083217 -0.000046941 0.000251924 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515730 RMS 0.002918335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39773 # OF POINTS ALONG THE PATH = 57 # 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 -1.361536 -1.190716 -0.319101 2 6 0 -1.435242 -0.025317 0.289572 3 1 0 -1.764911 -2.086773 0.114751 4 1 0 -0.896576 -1.300304 -1.278227 5 6 0 -0.754600 1.215321 -0.223945 6 1 0 -1.899667 0.045231 1.257547 7 1 0 -0.793628 1.252951 -1.306232 8 1 0 -1.233275 2.108891 0.160140 9 6 0 1.360943 -1.191364 0.319105 10 6 0 1.435250 -0.025997 -0.289556 11 1 0 1.763912 -2.087612 -0.114730 12 1 0 0.895878 -1.300736 1.278205 13 6 0 0.755184 1.214973 0.223926 14 1 0 1.899773 0.044331 -1.257500 15 1 0 0.794226 1.252617 1.306212 16 1 0 1.234277 2.108309 -0.160182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316840 0.000000 3 H 1.074178 2.094957 0.000000 4 H 1.071504 2.091350 1.820145 0.000000 5 C 2.483231 1.505375 3.469764 2.731306 0.000000 6 H 2.074360 1.075939 2.422722 3.040857 2.207964 7 H 2.696007 2.142948 3.757172 2.555483 1.083644 8 H 3.336694 2.147647 4.229456 3.715491 1.084029 9 C 2.796284 3.029717 3.257988 2.767621 3.250008 10 C 3.029762 2.928329 3.827701 2.835267 2.518058 11 H 3.258009 3.827676 3.536277 3.008617 4.155021 12 H 2.767564 2.835173 3.008534 3.122216 3.363193 13 C 3.250034 2.518053 4.155036 3.363241 1.574812 14 H 3.611381 3.677037 4.455848 3.102907 3.079797 15 H 3.641268 2.763549 4.372676 4.006937 2.177529 16 H 4.200841 3.446878 5.164246 4.172433 2.181084 6 7 8 9 10 6 H 0.000000 7 H 3.042182 0.000000 8 H 2.430447 1.753901 0.000000 9 C 3.611291 3.641232 4.200824 0.000000 10 C 3.676993 2.763554 3.446882 1.316841 0.000000 11 H 4.455781 4.372648 5.164235 1.074178 2.094956 12 H 3.102762 4.006876 4.172399 1.071504 2.091352 13 C 3.079757 2.177531 2.181083 2.483236 1.505377 14 H 4.556447 2.952549 4.010997 2.074358 1.075939 15 H 2.952493 3.057146 2.481420 2.696033 2.142951 16 H 4.010967 2.481424 2.488256 3.336705 2.147647 11 12 13 14 15 11 H 0.000000 12 H 1.820144 0.000000 13 C 3.469768 2.731316 0.000000 14 H 2.422718 3.040856 2.207965 0.000000 15 H 3.757193 2.555529 1.083644 3.042172 0.000000 16 H 4.229460 3.715515 1.084029 2.430432 1.753900 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): 4.6203888 3.5402760 2.2866847 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 228.3060476624 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) = -231.678392270 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. 22 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= 1.24D-14 1.78D-08. Inverted reduced A of dimension 313 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 -0.011860650 0.000729471 -0.001011520 2 6 -0.003076326 0.000532169 -0.000098217 3 1 -0.001600897 0.000426888 -0.000243055 4 1 -0.000912861 -0.000189109 -0.000006796 5 6 0.000866421 -0.001469672 -0.000828588 6 1 -0.000315532 0.000292569 -0.000064643 7 1 0.000162243 -0.000275152 -0.000071680 8 1 0.000076518 -0.000042972 -0.000266948 9 6 0.011861736 0.000723998 0.001011888 10 6 0.003075612 0.000530472 0.000097408 11 1 0.001601020 0.000426038 0.000243012 12 1 0.000913037 -0.000189472 0.000006955 13 6 -0.000866803 -0.001469481 0.000829049 14 1 0.000315295 0.000292359 0.000064406 15 1 -0.000162304 -0.000275165 0.000071719 16 1 -0.000076508 -0.000042940 0.000267009 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861736 RMS 0.002579077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71200 # OF POINTS ALONG THE PATH = 58 # 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 -1.389645 -1.188893 -0.321467 2 6 0 -1.442759 -0.023691 0.289347 3 1 0 -1.810843 -2.077796 0.110001 4 1 0 -0.922464 -1.305367 -1.278962 5 6 0 -0.752562 1.211631 -0.226193 6 1 0 -1.908519 0.053584 1.256222 7 1 0 -0.788732 1.244629 -1.308797 8 1 0 -1.231147 2.107943 0.151948 9 6 0 1.389055 -1.189555 0.321472 10 6 0 1.442766 -0.024374 -0.289333 11 1 0 1.809846 -2.078658 -0.109980 12 1 0 0.921772 -1.305809 1.278943 13 6 0 0.753145 1.211283 0.226175 14 1 0 1.908618 0.052677 -1.256181 15 1 0 0.789329 1.244295 1.308779 16 1 0 1.232150 2.107361 -0.151988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.074114 2.094516 0.000000 4 H 1.071737 2.091170 1.820737 0.000000 5 C 2.485451 1.506045 3.471788 2.733582 0.000000 6 H 2.074146 1.075989 2.422012 3.040758 2.207909 7 H 2.694058 2.142534 3.754492 2.553675 1.083711 8 H 3.334422 2.146514 4.225898 3.713956 1.084163 9 C 2.852113 3.062587 3.327618 2.813880 3.263763 10 C 3.062629 2.942980 3.868072 2.866117 2.520151 11 H 3.327635 3.868048 3.627366 3.070834 4.171983 12 H 2.813829 2.866032 3.070761 3.153425 3.377326 13 C 3.263788 2.520148 4.171999 3.377371 1.572192 14 H 3.646057 3.691371 4.498863 3.140037 3.079923 15 H 3.650484 2.762109 4.385687 4.015896 2.175921 16 H 4.215191 3.448377 5.181119 4.190364 2.178743 6 7 8 9 10 6 H 0.000000 7 H 3.041683 0.000000 8 H 2.428713 1.753516 0.000000 9 C 3.645977 3.650450 4.215174 0.000000 10 C 3.691332 2.762112 3.448379 1.316667 0.000000 11 H 4.498800 4.385660 5.181107 1.074114 2.094516 12 H 3.139907 4.015839 4.190332 1.071737 2.091172 13 C 3.079889 2.175922 2.178743 2.485455 1.506047 14 H 4.569760 2.949443 4.008125 2.074145 1.075988 15 H 2.949396 3.056466 2.483238 2.694081 2.142537 16 H 4.008100 2.483240 2.481978 3.334433 2.146514 11 12 13 14 15 11 H 0.000000 12 H 1.820736 0.000000 13 C 3.471791 2.733590 0.000000 14 H 2.422008 3.040758 2.207910 0.000000 15 H 3.754510 2.553716 1.083711 3.041674 0.000000 16 H 4.225903 3.713978 1.084163 2.428699 1.753515 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): 4.6363020 3.4714649 2.2624228 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 227.7618989016 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) = -231.680111454 A.U. after 10 cycles Convg = 0.6667D-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. 21 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= 1.16D-14 1.81D-08. Inverted reduced A of dimension 312 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 -0.010393714 0.000734818 -0.000717724 2 6 -0.002885725 0.000530347 -0.000157403 3 1 -0.001355805 0.000385091 -0.000170754 4 1 -0.000848881 -0.000160655 -0.000013464 5 6 0.000712266 -0.001438186 -0.000941077 6 1 -0.000256870 0.000267843 -0.000048538 7 1 0.000165877 -0.000274531 -0.000077585 8 1 0.000071784 -0.000040972 -0.000280317 9 6 0.010394657 0.000730015 0.000718018 10 6 0.002885251 0.000528752 0.000156745 11 1 0.001355936 0.000384370 0.000170726 12 1 0.000849013 -0.000160992 0.000013590 13 6 -0.000712757 -0.001438083 0.000941430 14 1 0.000256715 0.000267668 0.000048357 15 1 -0.000165968 -0.000274541 0.000077613 16 1 -0.000071780 -0.000040945 0.000280381 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394657 RMS 0.002275600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02627 # OF POINTS ALONG THE PATH = 59 # 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 -1.417608 -1.186868 -0.323395 2 6 0 -1.450628 -0.021870 0.288958 3 1 0 -1.855136 -2.068502 0.106580 4 1 0 -0.949756 -1.310291 -1.279951 5 6 0 -0.750599 1.207564 -0.229033 6 1 0 -1.916559 0.062283 1.255235 7 1 0 -0.783010 1.235244 -1.311969 8 1 0 -1.228948 2.107012 0.142269 9 6 0 1.417020 -1.187543 0.323400 10 6 0 1.450635 -0.022558 -0.288945 11 1 0 1.854141 -2.069386 -0.106559 12 1 0 0.949068 -1.310744 1.279936 13 6 0 0.751180 1.207217 0.229016 14 1 0 1.916653 0.061372 -1.255199 15 1 0 0.783603 1.234909 1.311952 16 1 0 1.229952 2.106432 -0.142307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094181 0.000000 4 H 1.071970 2.091023 1.821282 0.000000 5 C 2.487390 1.506606 3.473506 2.735632 0.000000 6 H 2.073982 1.076041 2.421452 3.040696 2.207755 7 H 2.691955 2.142199 3.751863 2.551191 1.083775 8 H 3.331979 2.145414 4.222358 3.711956 1.084293 9 C 2.907484 3.095705 3.395601 2.861369 3.277238 10 C 3.095743 2.958259 3.907742 2.898659 2.522344 11 H 3.395615 3.907718 3.715396 3.132877 4.187848 12 H 2.861323 2.898582 3.132814 3.187249 3.392304 13 C 3.277262 2.522342 4.187865 3.392346 1.570080 14 H 3.680172 3.705393 4.540617 3.177794 3.079124 15 H 3.658510 2.760036 4.396407 4.024989 2.174663 16 H 4.229443 3.449807 5.197094 4.209436 2.176710 6 7 8 9 10 6 H 0.000000 7 H 3.041596 0.000000 8 H 2.427430 1.753183 0.000000 9 C 3.680099 3.658478 4.229427 0.000000 10 C 3.705358 2.760038 3.449808 1.316544 0.000000 11 H 4.540559 4.396380 5.197082 1.074052 2.094180 12 H 3.177677 4.024937 4.209406 1.071969 2.091024 13 C 3.079095 2.174663 2.176710 2.487393 1.506607 14 H 4.582117 2.944381 4.004044 2.073981 1.076041 15 H 2.944340 3.056017 2.485776 2.691974 2.142201 16 H 4.004022 2.485778 2.475312 3.331988 2.145414 11 12 13 14 15 11 H 0.000000 12 H 1.821281 0.000000 13 C 3.473508 2.735638 0.000000 14 H 2.421448 3.040696 2.207755 0.000000 15 H 3.751879 2.551226 1.083775 3.041588 0.000000 16 H 4.222363 3.711975 1.084293 2.427418 1.753183 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): 4.6539278 3.4039511 2.2385227 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 227.2300298200 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.681624967 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 1.32D-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. 21 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= 1.10D-14 1.79D-08. Inverted reduced A of dimension 312 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 -0.009096559 0.000727611 -0.000486866 2 6 -0.002618382 0.000515117 -0.000199892 3 1 -0.001147984 0.000345752 -0.000111577 4 1 -0.000785456 -0.000136003 -0.000017100 5 6 0.000616271 -0.001379770 -0.001029641 6 1 -0.000199145 0.000243549 -0.000035062 7 1 0.000169948 -0.000272139 -0.000079895 8 1 0.000067275 -0.000040790 -0.000291144 9 6 0.009097390 0.000723387 0.000487097 10 6 0.002618071 0.000513662 0.000199368 11 1 0.001148117 0.000345144 0.000111558 12 1 0.000785557 -0.000136322 0.000017198 13 6 -0.000616819 -0.001379701 0.001029912 14 1 0.000199047 0.000243408 0.000034926 15 1 -0.000170055 -0.000272137 0.000079916 16 1 -0.000067276 -0.000040767 0.000291204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097390 RMS 0.002004249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34054 # OF POINTS ALONG THE PATH = 60 # 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 -1.445410 -1.184649 -0.324910 2 6 0 -1.458628 -0.019869 0.288410 3 1 0 -1.897855 -2.058927 0.104499 4 1 0 -0.978406 -1.315082 -1.281206 5 6 0 -0.748622 1.203156 -0.232504 6 1 0 -1.923499 0.071287 1.254624 7 1 0 -0.776346 1.224737 -1.315770 8 1 0 -1.226708 2.106082 0.130982 9 6 0 1.444825 -1.185337 0.324916 10 6 0 1.458633 -0.020561 -0.288399 11 1 0 1.896864 -2.059833 -0.104478 12 1 0 0.977721 -1.315547 1.281194 13 6 0 0.749202 1.202809 0.232488 14 1 0 1.923590 0.070370 -1.254593 15 1 0 0.776935 1.224403 1.315754 16 1 0 1.227712 2.105502 -0.131018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.073993 2.093921 0.000000 4 H 1.072198 2.090905 1.821777 0.000000 5 C 2.489109 1.507066 3.474981 2.737535 0.000000 6 H 2.073854 1.076097 2.421003 3.040667 2.207490 7 H 2.689720 2.141949 3.749320 2.548079 1.083835 8 H 3.329351 2.144350 4.218820 3.709487 1.084419 9 C 2.962387 3.128847 3.461973 2.910071 3.290414 10 C 3.128882 2.973739 3.946559 2.932680 2.524398 11 H 3.461984 3.946535 3.800469 3.194765 4.202627 12 H 2.910029 2.932610 3.194709 3.223714 3.408139 13 C 3.290436 2.524397 4.202644 3.408178 1.568341 14 H 3.713428 3.718656 4.580883 3.215862 3.077107 15 H 3.665260 2.757061 4.404759 4.034155 2.173678 16 H 4.243616 3.451021 5.212208 4.229691 2.174954 6 7 8 9 10 6 H 0.000000 7 H 3.041929 0.000000 8 H 2.426619 1.752908 0.000000 9 C 3.713363 3.665230 4.243600 0.000000 10 C 3.718626 2.757062 3.451022 1.316454 0.000000 11 H 4.580829 4.404734 5.212196 1.073993 2.093920 12 H 3.215757 4.034107 4.229663 1.072197 2.090906 13 C 3.077082 2.173679 2.174954 2.489111 1.507067 14 H 4.593067 2.936999 3.998540 2.073853 1.076097 15 H 2.936964 3.055748 2.489102 2.689736 2.141951 16 H 3.998521 2.489103 2.468364 3.329360 2.144350 11 12 13 14 15 11 H 0.000000 12 H 1.821777 0.000000 13 C 3.474983 2.737539 0.000000 14 H 2.421001 3.040666 2.207491 0.000000 15 H 3.749334 2.548109 1.083835 3.041922 0.000000 16 H 4.218825 3.709504 1.084419 2.426609 1.752907 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): 4.6731103 3.3381999 2.2151650 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 226.7152031811 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) = -231.682956719 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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.76D-08. Inverted reduced A of dimension 312 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 -0.007952189 0.000712182 -0.000308660 2 6 -0.002314529 0.000487611 -0.000231020 3 1 -0.000971914 0.000309627 -0.000064055 4 1 -0.000724609 -0.000114284 -0.000018443 5 6 0.000553171 -0.001301974 -0.001092612 6 1 -0.000144587 0.000219353 -0.000024385 7 1 0.000172562 -0.000267295 -0.000078309 8 1 0.000063080 -0.000042300 -0.000298158 9 6 0.007952930 0.000708464 0.000308840 10 6 0.002314327 0.000486315 0.000230611 11 1 0.000972046 0.000309114 0.000064041 12 1 0.000724687 -0.000114585 0.000018518 13 6 -0.000553740 -0.001301911 0.001092817 14 1 0.000144528 0.000219246 0.000024284 15 1 -0.000172678 -0.000267280 0.000078322 16 1 -0.000063086 -0.000042281 0.000298210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952930 RMS 0.001762340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65481 # OF POINTS ALONG THE PATH = 61 # 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 -1.473035 -1.182241 -0.326047 2 6 0 -1.466572 -0.017708 0.287704 3 1 0 -1.939064 -2.049097 0.103744 4 1 0 -1.008383 -1.319731 -1.282748 5 6 0 -0.746570 1.198444 -0.236622 6 1 0 -1.929099 0.080526 1.254415 7 1 0 -0.768682 1.213096 -1.320191 8 1 0 -1.224455 2.105128 0.118030 9 6 0 1.472452 -1.182942 0.326054 10 6 0 1.466577 -0.018405 -0.287695 11 1 0 1.938076 -2.050023 -0.103722 12 1 0 1.007701 -1.320209 1.282739 13 6 0 0.747147 1.198098 0.236607 14 1 0 1.929188 0.079606 -1.254388 15 1 0 0.769266 1.212763 1.320175 16 1 0 1.225459 2.104549 -0.118064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093712 0.000000 4 H 1.072419 2.090819 1.822225 0.000000 5 C 2.490665 1.507431 3.476265 2.739367 0.000000 6 H 2.073750 1.076155 2.420628 3.040664 2.207104 7 H 2.687392 2.141788 3.746904 2.544420 1.083893 8 H 3.326529 2.143326 4.215265 3.706552 1.084541 9 C 3.016807 3.161819 3.526767 2.959983 3.303281 10 C 3.161852 2.989055 3.984386 2.967997 2.526133 11 H 3.526776 3.984363 3.882687 3.256539 4.216340 12 H 2.959945 2.967933 3.256490 3.262870 3.424841 13 C 3.303301 2.526133 4.216356 3.424878 1.566887 14 H 3.745557 3.730778 4.619445 3.253962 3.073650 15 H 3.670695 2.753003 4.410724 4.043361 2.172920 16 H 4.257713 3.451906 5.226489 4.251145 2.173472 6 7 8 9 10 6 H 0.000000 7 H 3.042676 0.000000 8 H 2.426295 1.752692 0.000000 9 C 3.745497 3.670668 4.257698 0.000000 10 C 3.730751 2.753003 3.451907 1.316385 0.000000 11 H 4.619396 4.410701 5.226477 1.073938 2.093712 12 H 3.253867 4.043317 4.251118 1.072418 2.090819 13 C 3.073628 2.172920 2.173472 2.490666 1.507432 14 H 4.602225 2.927052 3.991458 2.073749 1.076155 15 H 2.927022 3.055620 2.493269 2.687406 2.141790 16 H 3.991441 2.493270 2.461264 3.326537 2.143326 11 12 13 14 15 11 H 0.000000 12 H 1.822224 0.000000 13 C 3.476266 2.739370 0.000000 14 H 2.420626 3.040664 2.207105 0.000000 15 H 3.746915 2.544445 1.083893 3.042670 0.000000 16 H 4.215270 3.706567 1.084541 2.426286 1.752691 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): 4.6937097 3.2745300 2.1924825 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 226.2207792758 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) = -231.684128152 A.U. after 10 cycles Convg = 0.5586D-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 5.33D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.72D-08. Inverted reduced A of dimension 313 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 -0.006944260 0.000692144 -0.000175041 2 6 -0.002004050 0.000449491 -0.000253331 3 1 -0.000822879 0.000277035 -0.000027175 4 1 -0.000666865 -0.000094664 -0.000017687 5 6 0.000508209 -0.001211851 -0.001126722 6 1 -0.000095345 0.000195197 -0.000016833 7 1 0.000172454 -0.000259477 -0.000072652 8 1 0.000059647 -0.000045333 -0.000300145 9 6 0.006944929 0.000688873 0.000175178 10 6 0.002003921 0.000448358 0.000253017 11 1 0.000823007 0.000276605 0.000027164 12 1 0.000666928 -0.000094950 0.000017742 13 6 -0.000508774 -0.001211782 0.001126876 14 1 0.000095311 0.000195118 0.000016759 15 1 -0.000172573 -0.000259450 0.000072660 16 1 -0.000059659 -0.000045317 0.000300187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944929 RMS 0.001547409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96908 # OF POINTS ALONG THE PATH = 62 # 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 -1.500466 -1.179644 -0.326850 2 6 0 -1.474317 -0.015419 0.286842 3 1 0 -1.978838 -2.039030 0.104253 4 1 0 -1.039639 -1.324206 -1.284595 5 6 0 -0.744402 1.193465 -0.241369 6 1 0 -1.933196 0.089912 1.254613 7 1 0 -0.760024 1.200358 -1.325182 8 1 0 -1.222200 2.104118 0.103451 9 6 0 1.499885 -1.180359 0.326857 10 6 0 1.474322 -0.016120 -0.286834 11 1 0 1.977854 -2.039975 -0.104231 12 1 0 1.038959 -1.324698 1.284588 13 6 0 0.744977 1.193119 0.241354 14 1 0 1.933284 0.088988 -1.254590 15 1 0 0.760602 1.200026 1.325167 16 1 0 1.223204 2.103540 -0.103484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073887 2.093533 0.000000 4 H 1.072630 2.090762 1.822626 0.000000 5 C 2.492105 1.507708 3.477400 2.741196 0.000000 6 H 2.073657 1.076218 2.420290 3.040683 2.206586 7 H 2.685020 2.141716 3.744653 2.540326 1.083948 8 H 3.323505 2.142343 4.211672 3.703162 1.084657 9 C 3.070739 3.194459 3.590040 3.011089 3.315832 10 C 3.194488 3.003927 4.021123 3.004433 2.527429 11 H 3.590047 4.021101 3.962181 3.318260 4.229021 12 H 3.011055 3.004375 3.318217 3.304735 3.442393 13 C 3.315852 2.527429 4.229036 3.442426 1.565654 14 H 3.776344 3.741478 4.656137 3.291852 3.068630 15 H 3.674836 2.747779 4.414369 4.052589 2.172353 16 H 4.271717 3.452385 5.239953 4.273748 2.172262 6 7 8 9 10 6 H 0.000000 7 H 3.043808 0.000000 8 H 2.426462 1.752536 0.000000 9 C 3.776290 3.674811 4.271703 0.000000 10 C 3.741455 2.747779 3.452385 1.316329 0.000000 11 H 4.656092 4.414347 5.239942 1.073887 2.093533 12 H 3.291767 4.052549 4.273723 1.072630 2.090762 13 C 3.068610 2.172353 2.172262 2.492106 1.507708 14 H 4.609313 2.914453 3.982726 2.073657 1.076218 15 H 2.914426 3.055595 2.498295 2.685031 2.141718 16 H 3.982711 2.498295 2.454144 3.323513 2.142343 11 12 13 14 15 11 H 0.000000 12 H 1.822626 0.000000 13 C 3.477400 2.741198 0.000000 14 H 2.420289 3.040683 2.206587 0.000000 15 H 3.744662 2.540347 1.083948 3.043803 0.000000 16 H 4.211676 3.703175 1.084657 2.426454 1.752536 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): 4.7156197 3.2131253 2.1705606 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 225.7488985416 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) = -231.685158252 A.U. after 10 cycles Convg = 0.4773D-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= 6.74D-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= 9.81D-15 1.67D-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 -0.006057298 0.000669989 -0.000079543 2 6 -0.001708080 0.000402483 -0.000267711 3 1 -0.000696858 0.000248067 -0.000000172 4 1 -0.000611960 -0.000076521 -0.000014925 5 6 0.000471805 -0.001115074 -0.001129167 6 1 -0.000053149 0.000171158 -0.000012576 7 1 0.000168779 -0.000248344 -0.000063145 8 1 0.000057250 -0.000049557 -0.000296151 9 6 0.006057905 0.000667116 0.000079648 10 6 0.001707997 0.000401505 0.000267472 11 1 0.000696979 0.000247706 0.000000163 12 1 0.000612013 -0.000076789 0.000014965 13 6 -0.000472349 -0.001114995 0.001129283 14 1 0.000053131 0.000171104 0.000012524 15 1 -0.000168897 -0.000248306 0.000063149 16 1 -0.000057268 -0.000049542 0.000296184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057905 RMS 0.001356887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28336 # OF POINTS ALONG THE PATH = 63 # 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 -1.527697 -1.176851 -0.327376 2 6 0 -1.481767 -0.013039 0.285828 3 1 0 -2.017282 -2.028737 0.105902 4 1 0 -1.072098 -1.328452 -1.286757 5 6 0 -0.742100 1.188249 -0.246684 6 1 0 -1.935734 0.099333 1.255196 7 1 0 -0.750454 1.186616 -1.330650 8 1 0 -1.219934 2.103011 0.087392 9 6 0 1.527119 -1.177578 0.327384 10 6 0 1.481772 -0.013743 -0.285821 11 1 0 2.016303 -2.029702 -0.105880 12 1 0 1.071421 -1.328958 1.286753 13 6 0 0.742673 1.187903 0.246670 14 1 0 1.935821 0.098407 -1.255176 15 1 0 0.751025 1.186286 1.330636 16 1 0 1.220938 2.102433 -0.087423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.073840 2.093368 0.000000 4 H 1.072830 2.090733 1.822984 0.000000 5 C 2.493466 1.507902 3.478420 2.743070 0.000000 6 H 2.073566 1.076284 2.419960 3.040717 2.205934 7 H 2.682656 2.141727 3.742596 2.535931 1.083999 8 H 3.320278 2.141401 4.208022 3.699335 1.084768 9 C 3.124198 3.226651 3.651890 3.063356 3.328070 10 C 3.226678 3.018170 4.056726 3.041806 2.528226 11 H 3.651896 4.056705 4.039140 3.380006 4.240733 12 H 3.063325 3.041753 3.379968 3.349273 3.460726 13 C 3.328088 2.528226 4.240747 3.460757 1.564592 14 H 3.805661 3.750603 4.690874 3.329340 3.062038 15 H 3.677771 2.741416 4.415866 4.061826 2.171950 16 H 4.285590 3.452413 5.252619 4.297371 2.171317 6 7 8 9 10 6 H 0.000000 7 H 3.045271 0.000000 8 H 2.427110 1.752437 0.000000 9 C 3.805612 3.677748 4.285576 0.000000 10 C 3.750582 2.741416 3.452413 1.316279 0.000000 11 H 4.690832 4.415846 5.252608 1.073840 2.093368 12 H 3.329263 4.061790 4.297347 1.072830 2.090734 13 C 3.062021 2.171950 2.171317 2.493467 1.507903 14 H 4.614207 2.899305 3.972370 2.073565 1.076284 15 H 2.899281 3.055631 2.504140 2.682665 2.141728 16 H 3.972356 2.504141 2.447124 3.320285 2.141402 11 12 13 14 15 11 H 0.000000 12 H 1.822984 0.000000 13 C 3.478420 2.743071 0.000000 14 H 2.419959 3.040717 2.205935 0.000000 15 H 3.742604 2.535949 1.083999 3.045267 0.000000 16 H 4.208026 3.699346 1.084768 2.427103 1.752437 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): 4.7387781 3.1540321 2.1494310 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 225.3003888831 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) = -231.686063456 A.U. after 9 cycles Convg = 0.8028D-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= 9.60D-15 1.58D-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 -0.005276633 0.000647107 -0.000016703 2 6 -0.001440187 0.000348278 -0.000274339 3 1 -0.000590351 0.000222587 0.000017747 4 1 -0.000559299 -0.000059469 -0.000010443 5 6 0.000437514 -0.001015803 -0.001098730 6 1 -0.000019103 0.000147378 -0.000011429 7 1 0.000161093 -0.000233760 -0.000050518 8 1 0.000055837 -0.000054424 -0.000285600 9 6 0.005277185 0.000644592 0.000016783 10 6 0.001440130 0.000347443 0.000274159 11 1 0.000590464 0.000222285 -0.000017754 12 1 0.000559345 -0.000059718 0.000010470 13 6 -0.000438025 -0.001015716 0.001098818 14 1 0.000019094 0.000147345 0.000011393 15 1 -0.000161206 -0.000233717 0.000050520 16 1 -0.000055859 -0.000054409 0.000285627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277185 RMS 0.001187996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59764 # OF POINTS ALONG THE PATH = 64 # 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 -1.554737 -1.173848 -0.327702 2 6 0 -1.488878 -0.010614 0.284675 3 1 0 -2.054542 -2.018221 0.108500 4 1 0 -1.105657 -1.332388 -1.289241 5 6 0 -0.739667 1.182825 -0.252466 6 1 0 -1.936764 0.108661 1.256121 7 1 0 -0.740127 1.172022 -1.336458 8 1 0 -1.217634 2.101760 0.070108 9 6 0 1.554162 -1.174588 0.327711 10 6 0 1.488883 -0.011323 -0.284669 11 1 0 2.053568 -2.019204 -0.108478 12 1 0 1.104982 -1.332910 1.289238 13 6 0 0.740237 1.182480 0.252452 14 1 0 1.936852 0.107733 -1.256104 15 1 0 0.740691 1.171696 1.336445 16 1 0 1.218637 2.101183 -0.070138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.073798 2.093204 0.000000 4 H 1.073016 2.090731 1.823301 0.000000 5 C 2.494776 1.508023 3.479352 2.745023 0.000000 6 H 2.073468 1.076353 2.419614 3.040761 2.205154 7 H 2.680352 2.141805 3.740754 2.531386 1.084046 8 H 3.316850 2.140498 4.204299 3.695096 1.084871 9 C 3.177235 3.258341 3.712481 3.116741 3.340009 10 C 3.258365 3.031702 4.091220 3.079938 2.528530 11 H 3.712486 4.091201 4.113835 3.441892 4.251575 12 H 3.116714 3.079890 3.441858 3.396392 3.479728 13 C 3.340025 2.528530 4.251588 3.479756 1.563669 14 H 3.833481 3.758142 4.723669 3.366290 3.053992 15 H 3.679667 2.734054 4.415512 4.071076 2.171686 16 H 4.299276 3.451987 5.264513 4.321801 2.170618 6 7 8 9 10 6 H 0.000000 7 H 3.046990 0.000000 8 H 2.428213 1.752385 0.000000 9 C 3.833437 3.679647 4.299264 0.000000 10 C 3.758123 2.734054 3.451987 1.316229 0.000000 11 H 4.723631 4.415494 5.264503 1.073798 2.093204 12 H 3.366220 4.071043 4.321779 1.073016 2.090732 13 C 3.053977 2.171686 2.170618 2.494776 1.508023 14 H 4.616944 2.881906 3.960525 2.073468 1.076353 15 H 2.881884 3.055688 2.510709 2.680360 2.141806 16 H 3.960513 2.510710 2.440304 3.316856 2.140499 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 C 3.479352 2.745023 0.000000 14 H 2.419614 3.040761 2.205155 0.000000 15 H 3.740761 2.531400 1.084046 3.046986 0.000000 16 H 4.204304 3.695107 1.084871 2.428207 1.752385 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): 4.7631712 3.0971598 2.1290665 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 224.8746417895 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) = -231.686857631 A.U. after 9 cycles Convg = 0.6163D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 21 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= 9.34D-15 1.53D-08. Inverted reduced A of dimension 312 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 -0.004588352 0.000624118 0.000018407 2 6 -0.001207326 0.000288488 -0.000273296 3 1 -0.000500184 0.000200215 0.000027615 4 1 -0.000508352 -0.000043294 -0.000004838 5 6 0.000401124 -0.000916898 -0.001036526 6 1 0.000006489 0.000124008 -0.000012766 7 1 0.000149384 -0.000215833 -0.000035979 8 1 0.000055049 -0.000059175 -0.000268404 9 6 0.004588856 0.000621924 -0.000018347 10 6 0.001207283 0.000287778 0.000273160 11 1 0.000500288 0.000199961 -0.000027621 12 1 0.000508393 -0.000043524 0.000004856 13 6 -0.000401594 -0.000916808 0.001036594 14 1 -0.000006493 0.000123990 0.000012743 15 1 -0.000149490 -0.000215789 0.000035979 16 1 -0.000055074 -0.000059161 0.000268425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588856 RMS 0.001037845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91193 # OF POINTS ALONG THE PATH = 65 # 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 -1.581622 -1.170614 -0.327923 2 6 0 -1.495654 -0.008198 0.283404 3 1 0 -2.090804 -2.007481 0.111791 4 1 0 -1.140202 -1.335910 -1.292059 5 6 0 -0.737127 1.177217 -0.258573 6 1 0 -1.936428 0.117750 1.257335 7 1 0 -0.729271 1.156779 -1.342440 8 1 0 -1.215264 2.100315 0.051958 9 6 0 1.581049 -1.171367 0.327932 10 6 0 1.495659 -0.008911 -0.283399 11 1 0 2.089836 -2.008482 -0.111770 12 1 0 1.139529 -1.336448 1.292058 13 6 0 0.737694 1.176872 0.258560 14 1 0 1.936516 0.116822 -1.257320 15 1 0 0.729827 1.156456 1.342427 16 1 0 1.216268 2.099739 -0.051986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316177 0.000000 3 H 1.073761 2.093033 0.000000 4 H 1.073187 2.090753 1.823580 0.000000 5 C 2.496055 1.508082 3.480217 2.747066 0.000000 6 H 2.073358 1.076423 2.419237 3.040808 2.204262 7 H 2.678152 2.141934 3.739131 2.526836 1.084088 8 H 3.313231 2.139629 4.200492 3.690482 1.084967 9 C 3.229959 3.289536 3.772043 3.171223 3.351683 10 C 3.289558 3.044539 4.124703 3.118667 2.528408 11 H 3.772048 4.124685 4.186613 3.504080 4.261684 12 H 3.171199 3.118624 3.504050 3.445988 3.499258 13 C 3.351698 2.528409 4.261695 3.499284 1.562857 14 H 3.859866 3.764206 4.754623 3.402622 3.044717 15 H 3.680776 2.725933 4.413719 4.080369 2.171540 16 H 4.312717 3.451145 5.275680 4.346771 2.170133 6 7 8 9 10 6 H 0.000000 7 H 3.048875 0.000000 8 H 2.429727 1.752368 0.000000 9 C 3.859826 3.680758 4.312706 0.000000 10 C 3.764190 2.725933 3.451145 1.316177 0.000000 11 H 4.754588 4.413704 5.275671 1.073761 2.093033 12 H 3.402560 4.080340 4.346751 1.073187 2.090753 13 C 3.044704 2.171540 2.170133 2.496055 1.508082 14 H 4.617704 2.862722 3.947426 2.073358 1.076423 15 H 2.862703 3.055728 2.517849 2.678159 2.141935 16 H 3.947416 2.517849 2.433753 3.313237 2.139630 11 12 13 14 15 11 H 0.000000 12 H 1.823580 0.000000 13 C 3.480217 2.747066 0.000000 14 H 2.419237 3.040808 2.204263 0.000000 15 H 3.739136 2.526848 1.084088 3.048871 0.000000 16 H 4.200497 3.690491 1.084967 2.429722 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888320 3.0422968 2.1093844 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 224.4696464914 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) = -231.687552242 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. 21 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= 9.17D-15 1.46D-08. Inverted reduced A of dimension 312 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 -0.003979389 0.000601189 0.000030495 2 6 -0.001010717 0.000224709 -0.000264815 3 1 -0.000423607 0.000180383 0.000030715 4 1 -0.000458711 -0.000027914 0.000001108 5 6 0.000360487 -0.000820173 -0.000946143 6 1 0.000024040 0.000101192 -0.000015676 7 1 0.000134071 -0.000194994 -0.000021041 8 1 0.000054291 -0.000062997 -0.000245062 9 6 0.003979848 0.000599284 -0.000030450 10 6 0.001010677 0.000224107 0.000264712 11 1 0.000423702 0.000180170 -0.000030720 12 1 0.000458750 -0.000028123 -0.000001098 13 6 -0.000360912 -0.000820085 0.000946196 14 1 -0.000024044 0.000101185 0.000015661 15 1 -0.000134167 -0.000194951 0.000021039 16 1 -0.000054320 -0.000062982 0.000245079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979848 RMS 0.000903630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.22622 # OF POINTS ALONG THE PATH = 66 # 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 -1.608406 -1.167120 -0.328155 2 6 0 -1.502132 -0.005855 0.282046 3 1 0 -2.126285 -1.996512 0.115467 4 1 0 -1.175629 -1.338884 -1.295247 5 6 0 -0.734522 1.171445 -0.264837 6 1 0 -1.934925 0.126432 1.258790 7 1 0 -0.718168 1.141124 -1.348412 8 1 0 -1.212793 2.098630 0.033375 9 6 0 1.607837 -1.167886 0.328165 10 6 0 1.502138 -0.006572 -0.282042 11 1 0 2.125322 -1.997530 -0.115446 12 1 0 1.174958 -1.339438 1.295248 13 6 0 0.735085 1.171101 0.264823 14 1 0 1.935014 0.125504 -1.258778 15 1 0 0.718717 1.140805 1.348399 16 1 0 1.213796 2.098054 -0.033402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092852 0.000000 4 H 1.073342 2.090795 1.823824 0.000000 5 C 2.497312 1.508092 3.481032 2.749194 0.000000 6 H 2.073232 1.076494 2.418822 3.040853 2.203283 7 H 2.676086 2.142091 3.737712 2.522407 1.084123 8 H 3.309431 2.138787 4.196593 3.685528 1.085055 9 C 3.282525 3.320294 3.830865 3.226823 3.363148 10 C 3.320313 3.056768 4.157322 3.157859 2.527976 11 H 3.830869 4.157306 4.257874 3.566795 4.271232 12 H 3.226801 3.157821 3.566768 3.497988 3.519163 13 C 3.363161 2.527976 4.271243 3.519186 1.562141 14 H 3.884940 3.769001 4.783894 3.438293 3.034523 15 H 3.681420 2.717372 4.410999 4.089776 2.171491 16 H 4.325860 3.449958 5.286187 4.371973 2.169818 6 7 8 9 10 6 H 0.000000 7 H 3.050836 0.000000 8 H 2.431600 1.752371 0.000000 9 C 3.884905 3.681404 4.325850 0.000000 10 C 3.768986 2.717372 3.449958 1.316122 0.000000 11 H 4.783863 4.410986 5.286179 1.073727 2.092852 12 H 3.438238 4.089750 4.371955 1.073342 2.090795 13 C 3.034511 2.171491 2.169817 2.497312 1.508092 14 H 4.616771 2.842340 3.933392 2.073231 1.076494 15 H 2.842323 3.055721 2.525361 2.676091 2.142092 16 H 3.933382 2.525361 2.427508 3.309436 2.138788 11 12 13 14 15 11 H 0.000000 12 H 1.823824 0.000000 13 C 3.481032 2.749194 0.000000 14 H 2.418821 3.040853 2.203284 0.000000 15 H 3.737716 2.522417 1.084123 3.050833 0.000000 16 H 4.196596 3.685536 1.085055 2.431595 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158335 2.9891448 2.0902600 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 224.0822721309 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) = -231.688156742 A.U. after 9 cycles Convg = 0.5084D-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. 20 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= 9.15D-15 1.45D-08. Inverted reduced A of dimension 311 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 -0.003437858 0.000578379 0.000024233 2 6 -0.000847274 0.000158430 -0.000249513 3 1 -0.000358121 0.000162423 0.000028575 4 1 -0.000410363 -0.000013278 0.000006583 5 6 0.000315119 -0.000726733 -0.000833598 6 1 0.000034723 0.000079049 -0.000019136 7 1 0.000115990 -0.000171956 -0.000007246 8 1 0.000052918 -0.000065122 -0.000216669 9 6 0.003438278 0.000576736 -0.000024200 10 6 0.000847229 0.000157919 0.000249433 11 1 0.000358207 0.000162244 -0.000028579 12 1 0.000410402 -0.000013465 -0.000006579 13 6 -0.000315497 -0.000726652 0.000833641 14 1 -0.000034729 0.000079049 0.000019128 15 1 -0.000116074 -0.000171918 0.000007244 16 1 -0.000052949 -0.000065107 0.000216682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438278 RMS 0.000782916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54053 # OF POINTS ALONG THE PATH = 67 # 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 -1.635165 -1.163329 -0.328538 2 6 0 -1.508368 -0.003657 0.280647 3 1 0 -2.161199 -1.985316 0.119181 4 1 0 -1.211869 -1.341134 -1.298883 5 6 0 -0.731910 1.165528 -0.271068 6 1 0 -1.932448 0.134505 1.260471 7 1 0 -0.707142 1.125324 -1.354190 8 1 0 -1.210199 2.096662 0.014850 9 6 0 1.634598 -1.164109 0.328547 10 6 0 1.508373 -0.004377 -0.280643 11 1 0 2.160242 -1.986351 -0.119160 12 1 0 1.211200 -1.341706 1.298886 13 6 0 0.732470 1.165185 0.271055 14 1 0 1.932537 0.133577 -1.260460 15 1 0 0.707683 1.125009 1.354177 16 1 0 1.211201 2.096087 -0.014877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073697 2.092662 0.000000 4 H 1.073482 2.090855 1.824034 0.000000 5 C 2.498549 1.508068 3.481807 2.751385 0.000000 6 H 2.073090 1.076563 2.418370 3.040895 2.202252 7 H 2.674158 2.142254 3.736467 2.518179 1.084151 8 H 3.305458 2.137964 4.192592 3.680264 1.085136 9 C 3.335133 3.350698 3.889254 3.283633 3.374479 10 C 3.350716 3.068513 4.189241 3.197413 2.527377 11 H 3.889257 4.189227 4.328009 3.630315 4.280416 12 H 3.283614 3.197380 3.630291 3.552417 3.539301 13 C 3.374490 2.527377 4.280425 3.539321 1.561507 14 H 3.908829 3.772754 4.811631 3.473261 3.023756 15 H 3.681977 2.708733 4.407927 4.099423 2.171518 16 H 4.338661 3.448524 5.296122 4.397094 2.169621 6 7 8 9 10 6 H 0.000000 7 H 3.052794 0.000000 8 H 2.433778 1.752380 0.000000 9 C 3.908798 3.681963 4.338652 0.000000 10 C 3.772741 2.708733 3.448523 1.316064 0.000000 11 H 4.811604 4.407915 5.296114 1.073697 2.092662 12 H 3.473212 4.099401 4.397078 1.073482 2.090855 13 C 3.023745 2.171518 2.169621 2.498549 1.508068 14 H 4.614457 2.821393 3.918790 2.073090 1.076563 15 H 2.821378 3.055648 2.533018 2.674163 2.142254 16 H 3.918782 2.533018 2.421583 3.305463 2.137964 11 12 13 14 15 11 H 0.000000 12 H 1.824034 0.000000 13 C 3.481807 2.751385 0.000000 14 H 2.418369 3.040895 2.202252 0.000000 15 H 3.736470 2.518188 1.084151 3.052792 0.000000 16 H 4.192596 3.680271 1.085136 2.433773 1.752379 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): 4.8442737 2.9373724 2.0715507 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 223.7087919434 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) = -231.688679129 A.U. after 9 cycles Convg = 0.5291D-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= 8.92D-15 1.47D-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 -0.002953505 0.000555883 0.000004309 2 6 -0.000711030 0.000090984 -0.000228444 3 1 -0.000301610 0.000145658 0.000022855 4 1 -0.000363676 0.000000682 0.000011023 5 6 0.000266030 -0.000637192 -0.000706679 6 1 0.000040252 0.000057651 -0.000022326 7 1 0.000096282 -0.000147656 0.000004082 8 1 0.000050361 -0.000064992 -0.000184810 9 6 0.002953888 0.000554475 -0.000004286 10 6 0.000710975 0.000090549 0.000228384 11 1 0.000301687 0.000145508 -0.000022859 12 1 0.000363715 0.000000517 -0.000011023 13 6 -0.000266362 -0.000637122 0.000706714 14 1 -0.000040261 0.000057655 0.000022323 15 1 -0.000096355 -0.000147623 -0.000004084 16 1 -0.000050391 -0.000064976 0.000184821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953888 RMS 0.000673836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85483 # OF POINTS ALONG THE PATH = 68 # 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 -1.661976 -1.159196 -0.329234 2 6 0 -1.514402 -0.001689 0.279264 3 1 0 -2.195723 -1.973911 0.122561 4 1 0 -1.248912 -1.342434 -1.303110 5 6 0 -0.729361 1.159490 -0.277070 6 1 0 -1.929124 0.141715 1.262409 7 1 0 -0.696536 1.109662 -1.359600 8 1 0 -1.207486 2.094378 -0.003097 9 6 0 1.661413 -1.159989 0.329243 10 6 0 1.514407 -0.002413 -0.279261 11 1 0 2.194772 -1.974963 -0.122540 12 1 0 1.248246 -1.343023 1.303114 13 6 0 0.729919 1.159147 0.277057 14 1 0 1.929214 0.140787 -1.262400 15 1 0 0.697069 1.109350 1.359588 16 1 0 1.208488 2.093805 0.003072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092466 0.000000 4 H 1.073608 2.090930 1.824212 0.000000 5 C 2.499759 1.508023 3.482545 2.753600 0.000000 6 H 2.072936 1.076631 2.417892 3.040933 2.201203 7 H 2.672348 2.142401 3.735343 2.514177 1.084173 8 H 3.301314 2.137153 4.188482 3.674701 1.085210 9 C 3.387995 3.380822 3.947491 3.341834 3.385764 10 C 3.380837 3.079876 4.220585 3.237261 2.526761 11 H 3.947494 4.220572 4.397332 3.694970 4.289433 12 H 3.341818 3.237232 3.694949 3.609461 3.559563 13 C 3.385774 2.526761 4.289441 3.559580 1.560947 14 H 3.931590 3.775648 4.837889 3.507433 3.012749 15 H 3.682868 2.700391 4.405109 4.109507 2.171605 16 H 4.351092 3.446956 5.305586 4.421839 2.169489 6 7 8 9 10 6 H 0.000000 7 H 3.054690 0.000000 8 H 2.436219 1.752381 0.000000 9 C 3.931563 3.682856 4.351084 0.000000 10 C 3.775637 2.700391 3.446956 1.316005 0.000000 11 H 4.837865 4.405098 5.305579 1.073669 2.092466 12 H 3.507390 4.109488 4.421825 1.073607 2.090930 13 C 3.012739 2.171605 2.169489 2.499759 1.508023 14 H 4.611013 2.800487 3.904005 2.072936 1.076631 15 H 2.800474 3.055507 2.540576 2.672352 2.142401 16 H 3.903998 2.540576 2.415982 3.301318 2.137154 11 12 13 14 15 11 H 0.000000 12 H 1.824212 0.000000 13 C 3.482545 2.753600 0.000000 14 H 2.417892 3.040933 2.201204 0.000000 15 H 3.735345 2.514183 1.084173 3.054688 0.000000 16 H 4.188485 3.674708 1.085210 2.436215 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742527 2.8866758 2.0531259 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 223.3455669993 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) = -231.689126557 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. 21 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= 8.86D-15 1.49D-08. Inverted reduced A of dimension 312 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 -0.002518129 0.000534209 -0.000024549 2 6 -0.000594945 0.000023450 -0.000203164 3 1 -0.000252408 0.000129469 0.000015231 4 1 -0.000319350 0.000014067 0.000014314 5 6 0.000215287 -0.000551889 -0.000574032 6 1 0.000042613 0.000036998 -0.000024892 7 1 0.000076248 -0.000123109 0.000012037 8 1 0.000046247 -0.000062330 -0.000151363 9 6 0.002518479 0.000533014 0.000024565 10 6 0.000594877 0.000023080 0.000203119 11 1 0.000252476 0.000129345 -0.000015235 12 1 0.000319390 0.000013923 -0.000014318 13 6 -0.000215574 -0.000551833 0.000574061 14 1 -0.000042625 0.000037005 0.000024893 15 1 -0.000076308 -0.000123083 -0.000012040 16 1 -0.000046276 -0.000062315 0.000151372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518479 RMS 0.000575195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16912 # OF POINTS ALONG THE PATH = 69 # 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 -1.688905 -1.154665 -0.330434 2 6 0 -1.520237 -0.000059 0.277969 3 1 0 -2.229956 -1.962345 0.125224 4 1 0 -1.286823 -1.342483 -1.308151 5 6 0 -0.726954 1.153363 -0.282646 6 1 0 -1.924946 0.147730 1.264703 7 1 0 -0.686704 1.094439 -1.364486 8 1 0 -1.204692 2.091755 -0.019929 9 6 0 1.688345 -1.155470 0.330444 10 6 0 1.520243 -0.000786 -0.277966 11 1 0 2.229011 -1.963414 -0.125203 12 1 0 1.286160 -1.343091 1.308157 13 6 0 0.727509 1.153021 0.282633 14 1 0 1.925035 0.146804 -1.264696 15 1 0 0.687230 1.094130 1.364474 16 1 0 1.205693 2.091183 0.019904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073642 2.092271 0.000000 4 H 1.073721 2.091020 1.824361 0.000000 5 C 2.500925 1.507968 3.483247 2.755788 0.000000 6 H 2.072778 1.076696 2.417408 3.040973 2.200175 7 H 2.670606 2.142513 3.734272 2.510360 1.084191 8 H 3.296987 2.136351 4.184252 3.668823 1.085280 9 C 3.441305 3.410679 4.005777 3.401705 3.397096 10 C 3.410692 3.090887 4.251384 3.277355 2.526257 11 H 4.005779 4.251373 4.465994 3.761119 4.298467 12 H 3.401691 3.277329 3.761101 3.669512 3.579883 13 C 3.397105 2.526257 4.298474 3.579898 1.560450 14 H 3.953129 3.777735 4.862544 3.540607 3.001772 15 H 3.684537 2.692703 4.403152 4.120303 2.171734 16 H 4.363137 3.445371 5.314683 4.445945 2.169370 6 7 8 9 10 6 H 0.000000 7 H 3.056490 0.000000 8 H 2.438909 1.752366 0.000000 9 C 3.953106 3.684526 4.363130 0.000000 10 C 3.777725 2.692703 3.445371 1.315948 0.000000 11 H 4.862523 4.403144 5.314678 1.073642 2.092271 12 H 3.540570 4.120286 4.445933 1.073721 2.091020 13 C 3.001764 2.171734 2.169370 2.500925 1.507968 14 H 4.606540 2.780135 3.889406 2.072778 1.076696 15 H 2.780123 3.055309 2.547782 2.670609 2.142513 16 H 3.889399 2.547783 2.410714 3.296990 2.136352 11 12 13 14 15 11 H 0.000000 12 H 1.824361 0.000000 13 C 3.483247 2.755788 0.000000 14 H 2.417408 3.040973 2.200175 0.000000 15 H 3.734274 2.510365 1.084191 3.056489 0.000000 16 H 4.184255 3.668829 1.085280 2.438906 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058427 2.8368404 2.0348976 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 222.9897637200 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) = -231.689505877 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. 21 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= 8.83D-15 1.51D-08. Inverted reduced A of dimension 312 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 -0.002125845 0.000514256 -0.000057710 2 6 -0.000492687 -0.000043509 -0.000175780 3 1 -0.000209353 0.000113405 0.000007233 4 1 -0.000278313 0.000027070 0.000017055 5 6 0.000165590 -0.000471113 -0.000443996 6 1 0.000043709 0.000017030 -0.000027134 7 1 0.000057159 -0.000099277 0.000016204 8 1 0.000040460 -0.000057131 -0.000118208 9 6 0.002126167 0.000513255 0.000057719 10 6 0.000492602 -0.000043822 0.000175747 11 1 0.000209412 0.000113302 -0.000007236 12 1 0.000278354 0.000026945 -0.000017063 13 6 -0.000165834 -0.000471072 0.000444020 14 1 -0.000043726 0.000017037 0.000027138 15 1 -0.000057208 -0.000099258 -0.000016206 16 1 -0.000040488 -0.000057118 0.000118215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126167 RMS 0.000486468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48340 # OF POINTS ALONG THE PATH = 70 # 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 -1.715985 -1.149672 -0.332356 2 6 0 -1.525810 0.001103 0.276845 3 1 0 -2.263879 -1.950704 0.126783 4 1 0 -1.325749 -1.340898 -1.314319 5 6 0 -0.724771 1.147202 -0.287598 6 1 0 -1.919717 0.152123 1.267523 7 1 0 -0.678001 1.079989 -1.368708 8 1 0 -1.201898 2.088780 -0.035089 9 6 0 1.715428 -1.150491 0.332366 10 6 0 1.525815 0.000373 -0.276843 11 1 0 2.262940 -1.951789 -0.126763 12 1 0 1.325089 -1.341523 1.314326 13 6 0 0.725323 1.146860 0.287586 14 1 0 1.919806 0.151197 -1.267517 15 1 0 0.678520 1.079683 1.368696 16 1 0 1.202898 2.088208 0.035065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073615 2.092084 0.000000 4 H 1.073827 2.091123 1.824480 0.000000 5 C 2.502026 1.507912 3.483903 2.757892 0.000000 6 H 2.072628 1.076760 2.416943 3.041022 2.199199 7 H 2.668862 2.142573 3.733176 2.506637 1.084206 8 H 3.292449 2.135559 4.179884 3.662575 1.085348 9 C 3.495205 3.440186 4.064172 3.463609 3.408566 10 C 3.440197 3.101449 4.281518 3.317647 2.525959 11 H 4.064174 4.281509 4.533914 3.829121 4.307671 12 H 3.463597 3.317626 3.829106 3.733192 3.600256 13 C 3.408573 2.525959 4.307677 3.600268 1.560003 14 H 3.973130 3.778869 4.885210 3.572417 2.990996 15 H 3.687446 2.685990 4.402647 4.132176 2.171887 16 H 4.374785 3.443879 5.323510 4.469190 2.169219 6 7 8 9 10 6 H 0.000000 7 H 3.058187 0.000000 8 H 2.441864 1.752331 0.000000 9 C 3.973110 3.687437 4.374779 0.000000 10 C 3.778860 2.685990 3.443879 1.315894 0.000000 11 H 4.885192 4.402640 5.323505 1.073615 2.092084 12 H 3.572386 4.132162 4.469180 1.073827 2.091123 13 C 2.990989 2.171887 2.169219 2.502026 1.507912 14 H 4.600909 2.760705 3.875325 2.072628 1.076760 15 H 2.760696 3.055082 2.554380 2.668864 2.142573 16 H 3.875319 2.554381 2.405819 3.292452 2.135560 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483903 2.757892 0.000000 14 H 2.416943 3.041022 2.199200 0.000000 15 H 3.733178 2.506641 1.084206 3.058186 0.000000 16 H 4.179887 3.662580 1.085348 2.441862 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390504 2.7877949 2.0168474 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 222.6399984322 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) = -231.689824063 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. 21 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= 8.83D-15 1.53D-08. Inverted reduced A of dimension 312 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 -0.001773087 0.000497418 -0.000090824 2 6 -0.000400222 -0.000109637 -0.000148703 3 1 -0.000171845 0.000097145 0.000000122 4 1 -0.000241555 0.000039987 0.000020670 5 6 0.000119618 -0.000395270 -0.000323611 6 1 0.000045086 -0.000002436 -0.000030208 7 1 0.000040073 -0.000076953 0.000016677 8 1 0.000033170 -0.000049645 -0.000086992 9 6 0.001773383 0.000496590 0.000090828 10 6 0.000400121 -0.000109897 0.000148680 11 1 0.000171896 0.000097061 -0.000000125 12 1 0.000241598 0.000039881 -0.000020681 13 6 -0.000119823 -0.000395244 0.000323631 14 1 -0.000045109 -0.000002427 0.000030216 15 1 -0.000040111 -0.000076940 -0.000016679 16 1 -0.000033193 -0.000049634 0.000086998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773383 RMS 0.000407761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79763 # OF POINTS ALONG THE PATH = 71 # 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 -1.743190 -1.144151 -0.335237 2 6 0 -1.530973 0.001634 0.275983 3 1 0 -2.297321 -1.939131 0.126862 4 1 0 -1.365893 -1.337205 -1.321999 5 6 0 -0.722897 1.141086 -0.291731 6 1 0 -1.913041 0.154344 1.271099 7 1 0 -0.670783 1.066699 -1.372142 8 1 0 -1.199232 2.085451 -0.047995 9 6 0 1.742637 -1.144983 0.335247 10 6 0 1.530978 0.000901 -0.275981 11 1 0 2.296388 -1.940232 -0.126842 12 1 0 1.365239 -1.337849 1.322007 13 6 0 0.723445 1.140745 0.291719 14 1 0 1.913127 0.153420 -1.271094 15 1 0 0.671295 1.066395 1.372131 16 1 0 1.200230 2.084880 0.047972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073587 2.091912 0.000000 4 H 1.073928 2.091241 1.824574 0.000000 5 C 2.503038 1.507858 3.484503 2.759859 0.000000 6 H 2.072499 1.076825 2.416523 3.041092 2.198303 7 H 2.667037 2.142569 3.731976 2.502887 1.084222 8 H 3.287663 2.134784 4.175360 3.655876 1.085416 9 C 3.549724 3.469116 4.122542 3.527942 3.420245 10 C 3.469125 3.111303 4.310670 3.358056 2.525910 11 H 4.122543 4.310662 4.600709 3.899275 4.317151 12 H 3.527932 3.358039 3.899263 3.801296 3.620716 13 C 3.420251 2.525910 4.317156 3.620726 1.559590 14 H 3.991012 3.778666 4.905193 3.602295 2.980480 15 H 3.692067 2.680530 4.404153 4.145572 2.172047 16 H 4.386025 3.442582 5.332142 4.491378 2.169001 6 7 8 9 10 6 H 0.000000 7 H 3.059790 0.000000 8 H 2.445139 1.752278 0.000000 9 C 3.990995 3.692060 4.386020 0.000000 10 C 3.778659 2.680530 3.442582 1.315846 0.000000 11 H 4.905178 4.404147 5.332139 1.073587 2.091912 12 H 3.602269 4.145561 4.491369 1.073928 2.091241 13 C 2.980475 2.172047 2.169001 2.503038 1.507858 14 H 4.593725 2.742422 3.862058 2.072499 1.076825 15 H 2.742415 3.054866 2.560099 2.667038 2.142569 16 H 3.862054 2.560099 2.401381 3.287666 2.134785 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 C 3.484503 2.759859 0.000000 14 H 2.416523 3.041092 2.198304 0.000000 15 H 3.731977 2.502890 1.084222 3.059789 0.000000 16 H 4.175362 3.655881 1.085416 2.445137 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737716 2.7396545 1.9990459 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 222.2968028929 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) = -231.690088489 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 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= 8.86D-15 1.55D-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 -0.001458355 0.000485407 -0.000120180 2 6 -0.000316698 -0.000174940 -0.000124322 3 1 -0.000139753 0.000080584 -0.000005298 4 1 -0.000210022 0.000053245 0.000027568 5 6 0.000079595 -0.000325034 -0.000217892 6 1 0.000047765 -0.000021655 -0.000036233 7 1 0.000025697 -0.000056743 0.000014065 8 1 0.000024828 -0.000040360 -0.000058976 9 6 0.001458630 0.000484732 0.000120181 10 6 0.000316578 -0.000175154 0.000124308 11 1 0.000139795 0.000080516 0.000005296 12 1 0.000210068 0.000053154 -0.000027582 13 6 -0.000079763 -0.000325020 0.000217908 14 1 -0.000047793 -0.000021643 0.000036245 15 1 -0.000025725 -0.000056736 -0.000014067 16 1 -0.000024847 -0.000040352 0.000058980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458630 RMS 0.000339754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.11181 # OF POINTS ALONG THE PATH = 72 # 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 -1.770403 -1.138044 -0.339312 2 6 0 -1.535501 0.001346 0.275470 3 1 0 -2.329937 -1.927830 0.125110 4 1 0 -1.407446 -1.330871 -1.331593 5 6 0 -0.721416 1.135135 -0.294852 6 1 0 -1.904356 0.153746 1.275679 7 1 0 -0.665400 1.055020 -1.374677 8 1 0 -1.196865 2.081786 -0.058035 9 6 0 1.769854 -1.138889 0.339322 10 6 0 1.535505 0.000610 -0.275469 11 1 0 2.329010 -1.928947 -0.125090 12 1 0 1.406797 -1.331535 1.331602 13 6 0 0.721961 1.134794 0.294840 14 1 0 1.904440 0.152826 -1.275676 15 1 0 0.665907 1.054719 1.374666 16 1 0 1.197862 2.081215 0.058013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091758 0.000000 4 H 1.074031 2.091376 1.824646 0.000000 5 C 2.503936 1.507806 3.485033 2.761640 0.000000 6 H 2.072405 1.076892 2.416172 3.041197 2.197507 7 H 2.665060 2.142496 3.730608 2.498993 1.084240 8 H 3.282586 2.134041 4.170660 3.648633 1.085487 9 C 3.604715 3.497082 4.180502 3.595004 3.432170 10 C 3.497090 3.120033 4.338315 3.398411 2.526107 11 H 4.180504 4.338309 4.665661 3.971706 4.326952 12 H 3.594996 3.398397 3.971696 3.874607 3.641306 13 C 3.432175 2.526107 4.326956 3.641314 1.559190 14 H 4.005945 3.776532 4.921511 3.629473 2.970196 15 H 3.698856 2.676569 4.408181 4.160970 2.172193 16 H 4.396828 3.441572 5.340627 4.512313 2.168688 6 7 8 9 10 6 H 0.000000 7 H 3.061322 0.000000 8 H 2.448810 1.752212 0.000000 9 C 4.005932 3.698851 4.396824 0.000000 10 C 3.776526 2.676569 3.441572 1.315806 0.000000 11 H 4.921499 4.408177 5.340624 1.073557 2.091758 12 H 3.629452 4.160961 4.512306 1.074031 2.091376 13 C 2.970192 2.172193 2.168688 2.503936 1.507806 14 H 4.584358 2.725405 3.849887 2.072405 1.076892 15 H 2.725399 3.054711 2.564648 2.665061 2.142496 16 H 3.849883 2.564648 2.397537 3.282588 2.134041 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485033 2.761640 0.000000 14 H 2.416172 3.041197 2.197507 0.000000 15 H 3.730609 2.498996 1.084240 3.061321 0.000000 16 H 4.170662 3.648636 1.085487 2.448808 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097439 2.6927493 1.9816605 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 221.9628328861 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) = -231.690307055 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= 8.91D-15 1.55D-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 -0.001181762 0.000479647 -0.000143117 2 6 -0.000244209 -0.000239020 -0.000104472 3 1 -0.000113116 0.000063911 -0.000008834 4 1 -0.000184546 0.000067301 0.000040955 5 6 0.000046913 -0.000261312 -0.000129743 6 1 0.000052312 -0.000040855 -0.000048180 7 1 0.000014310 -0.000039113 0.000009567 8 1 0.000016237 -0.000030147 -0.000035044 9 6 0.001182023 0.000479107 0.000143115 10 6 0.000244069 -0.000239193 0.000104464 11 1 0.000113150 0.000063855 0.000008832 12 1 0.000184596 0.000067222 -0.000040973 13 6 -0.000047048 -0.000261309 0.000129755 14 1 -0.000052347 -0.000040841 0.000048194 15 1 -0.000014329 -0.000039109 -0.000009568 16 1 -0.000016251 -0.000030142 0.000035047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182023 RMS 0.000283604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42591 # OF POINTS ALONG THE PATH = 73 # 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 -1.797391 -1.131323 -0.344758 2 6 0 -1.539121 0.000047 0.275374 3 1 0 -2.361226 -1.917060 0.121256 4 1 0 -1.450460 -1.321393 -1.343402 5 6 0 -0.720403 1.129500 -0.296788 6 1 0 -1.893076 0.149674 1.281448 7 1 0 -0.662160 1.045446 -1.376221 8 1 0 -1.194988 2.077824 -0.064621 9 6 0 1.796846 -1.132181 0.344769 10 6 0 1.539124 -0.000692 -0.275373 11 1 0 2.360305 -1.918192 -0.121237 12 1 0 1.449818 -1.322077 1.343412 13 6 0 0.720945 1.129159 0.296776 14 1 0 1.893155 0.148759 -1.281447 15 1 0 0.662662 1.045145 1.376211 16 1 0 1.195983 2.077254 0.064599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.073527 2.091627 0.000000 4 H 1.074140 2.091530 1.824701 0.000000 5 C 2.504701 1.507758 3.485482 2.763197 0.000000 6 H 2.072356 1.076967 2.415906 3.041346 2.196827 7 H 2.662891 2.142356 3.729035 2.494879 1.084267 8 H 3.277193 2.133350 4.165784 3.640772 1.085565 9 C 3.659779 3.523554 4.237399 3.664794 3.444319 10 C 3.523559 3.127126 4.363772 3.438393 2.526510 11 H 4.237400 4.363767 4.727753 4.046206 4.337050 12 H 3.664788 3.438382 4.046198 3.953553 3.662013 13 C 3.444323 2.526510 4.337053 3.662020 1.558782 14 H 4.016979 3.771780 4.933045 3.653074 2.960083 15 H 3.708181 2.674307 4.415140 4.178765 2.172305 16 H 4.407133 3.440931 5.348970 4.531768 2.168265 6 7 8 9 10 6 H 0.000000 7 H 3.062804 0.000000 8 H 2.452955 1.752143 0.000000 9 C 4.016969 3.708177 4.407130 0.000000 10 C 3.771776 2.674308 3.440931 1.315776 0.000000 11 H 4.933036 4.415137 5.348968 1.073527 2.091627 12 H 3.653058 4.178758 4.531763 1.074140 2.091530 13 C 2.960080 2.172305 2.168264 2.504700 1.507758 14 H 4.572087 2.709736 3.839086 2.072356 1.076967 15 H 2.709731 3.054674 2.567739 2.662892 2.142356 16 H 3.839084 2.567739 2.394460 3.277194 2.133350 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485482 2.763197 0.000000 14 H 2.415906 3.041346 2.196827 0.000000 15 H 3.729036 2.494881 1.084267 3.062804 0.000000 16 H 4.165785 3.640775 1.085565 2.452954 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465238 2.6476146 1.9649417 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 221.6426581879 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) = -231.690488097 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 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 19 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= 9.28D-15 1.55D-08. Inverted reduced A of dimension 310 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 -0.000944423 0.000480219 -0.000158429 2 6 -0.000186219 -0.000300183 -0.000089913 3 1 -0.000091785 0.000047813 -0.000011057 4 1 -0.000165606 0.000082277 0.000064038 5 6 0.000022001 -0.000204985 -0.000060274 6 1 0.000058849 -0.000059914 -0.000069141 7 1 0.000005740 -0.000024441 0.000005113 8 1 0.000008559 -0.000020456 -0.000015824 9 6 0.000944672 0.000479794 0.000158424 10 6 0.000186059 -0.000300321 0.000089911 11 1 0.000091811 0.000047769 0.000011055 12 1 0.000165660 0.000082207 -0.000064057 13 6 -0.000022107 -0.000204989 0.000060283 14 1 -0.000058891 -0.000059896 0.000069158 15 1 -0.000005752 -0.000024441 -0.000005113 16 1 -0.000008568 -0.000020454 0.000015827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944672 RMS 0.000240578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.73993 # OF POINTS ALONG THE PATH = 74 # 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 -1.823819 -1.124011 -0.351621 2 6 0 -1.541595 -0.002399 0.275708 3 1 0 -2.390631 -1.907084 0.115199 4 1 0 -1.494735 -1.308456 -1.357458 5 6 0 -0.719903 1.124335 -0.297434 6 1 0 -1.878799 0.141654 1.288415 7 1 0 -0.661241 1.038397 -1.376734 8 1 0 -1.193763 2.073628 -0.067342 9 6 0 1.823278 -1.124882 0.351632 10 6 0 1.541595 -0.003139 -0.275708 11 1 0 2.389716 -1.908230 -0.115180 12 1 0 1.494101 -1.309160 1.357469 13 6 0 0.720442 1.123994 0.297422 14 1 0 1.878872 0.140745 -1.288414 15 1 0 0.661739 1.038095 1.376723 16 1 0 1.194756 2.073058 0.067321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073499 2.091519 0.000000 4 H 1.074255 2.091701 1.824748 0.000000 5 C 2.505320 1.507713 3.485843 2.764505 0.000000 6 H 2.072354 1.077048 2.415727 3.041540 2.196273 7 H 2.660536 2.142159 3.727266 2.490542 1.084304 8 H 3.271495 2.132735 4.160755 3.632282 1.085653 9 C 3.714281 3.547971 4.292409 3.736830 3.456593 10 C 3.547976 3.132111 4.386367 3.477547 2.527062 11 H 4.292410 4.386364 4.785895 4.122128 4.347344 12 H 3.736825 3.477539 4.122122 4.037817 3.682718 13 C 3.456595 2.527062 4.347346 3.682723 1.558348 14 H 4.023321 3.763849 4.938865 3.672352 2.950106 15 H 3.720199 2.673862 4.425210 4.199098 2.172366 16 H 4.416849 3.440721 5.357128 4.549504 2.167726 6 7 8 9 10 6 H 0.000000 7 H 3.064247 0.000000 8 H 2.457615 1.752082 0.000000 9 C 4.023313 3.720196 4.416847 0.000000 10 C 3.763846 2.673863 3.440721 1.315753 0.000000 11 H 4.938858 4.425208 5.357126 1.073499 2.091519 12 H 3.672340 4.199093 4.549500 1.074255 2.091701 13 C 2.950103 2.172366 2.167726 2.505320 1.507713 14 H 4.556330 2.695506 3.829901 2.072354 1.077048 15 H 2.695503 3.054800 2.569151 2.660537 2.142159 16 H 3.829899 2.569152 2.392312 3.271497 2.132735 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 C 3.485843 2.764505 0.000000 14 H 2.415727 3.041540 2.196274 0.000000 15 H 3.727266 2.490543 1.084304 3.064247 0.000000 16 H 4.160756 3.632284 1.085653 2.457614 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835547 2.6048831 1.9491656 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 221.3417560139 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) = -231.690639956 A.U. after 10 cycles Convg = 0.2177D-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= 5.63D-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. 18 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= 9.29D-15 1.54D-08. Inverted reduced A of dimension 309 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 -0.000747542 0.000484639 -0.000166462 2 6 -0.000145017 -0.000354494 -0.000080195 3 1 -0.000075030 0.000033523 -0.000013080 4 1 -0.000152851 0.000097411 0.000097837 5 6 0.000004251 -0.000156628 -0.000009184 6 1 0.000066899 -0.000077918 -0.000100306 7 1 -0.000000552 -0.000012999 0.000003077 8 1 0.000003169 -0.000013267 -0.000001709 9 6 0.000747786 0.000484307 0.000166457 10 6 0.000144838 -0.000354606 0.000080196 11 1 0.000075048 0.000033486 0.000013080 12 1 0.000152910 0.000097346 -0.000097858 13 6 -0.000004332 -0.000156637 0.000009190 14 1 -0.000066947 -0.000077895 0.000100325 15 1 0.000000546 -0.000013001 -0.000003077 16 1 -0.000003175 -0.000013266 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747786 RMS 0.000211102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05390 # OF POINTS ALONG THE PATH = 75 # 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 -1.849361 -1.116187 -0.359754 2 6 0 -1.542806 -0.006015 0.276411 3 1 0 -2.417746 -1.898074 0.107082 4 1 0 -1.539837 -1.292083 -1.373427 5 6 0 -0.719906 1.119746 -0.296813 6 1 0 -1.861494 0.129604 1.296341 7 1 0 -0.662588 1.034050 -1.376255 8 1 0 -1.193263 2.069267 -0.066164 9 6 0 1.848824 -1.117069 0.359765 10 6 0 1.542804 -0.006755 -0.276410 11 1 0 2.416835 -1.899234 -0.107063 12 1 0 1.539213 -1.292808 1.373438 13 6 0 0.720443 1.119404 0.296802 14 1 0 1.861560 0.128701 -1.296341 15 1 0 0.663083 1.033747 1.376245 16 1 0 1.194254 2.068697 0.066143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073474 2.091431 0.000000 4 H 1.074373 2.091875 1.824789 0.000000 5 C 2.505798 1.507676 3.486120 2.765556 0.000000 6 H 2.072388 1.077132 2.415623 3.041762 2.195847 7 H 2.658048 2.141920 3.725348 2.486055 1.084354 8 H 3.265544 2.132213 4.155619 3.623220 1.085752 9 C 3.767530 3.569951 4.344818 3.810198 3.468834 10 C 3.569954 3.134742 4.405691 3.515422 2.527702 11 H 4.344818 4.405688 4.839322 4.198519 4.357681 12 H 3.810195 3.515416 4.198515 4.126235 3.703211 13 C 3.468836 2.527702 4.357683 3.703214 1.557877 14 H 4.024659 3.752520 4.938611 3.687014 2.940271 15 H 3.734740 2.675199 4.438227 4.221733 2.172366 16 H 4.425886 3.440951 5.365026 4.565354 2.167084 6 7 8 9 10 6 H 0.000000 7 H 3.065643 0.000000 8 H 2.462772 1.752036 0.000000 9 C 4.024653 3.734738 4.425885 0.000000 10 C 3.752518 2.675199 3.440951 1.315737 0.000000 11 H 4.938606 4.438225 5.365024 1.073474 2.091431 12 H 3.687006 4.221730 4.565351 1.074373 2.091875 13 C 2.940269 2.172366 2.167084 2.505798 1.507676 14 H 4.536864 2.682791 3.822444 2.072388 1.077132 15 H 2.682788 3.055103 2.568826 2.658049 2.141920 16 H 3.822443 2.568826 2.391181 3.265545 2.132213 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486120 2.765556 0.000000 14 H 2.415623 3.041762 2.195847 0.000000 15 H 3.725349 2.486055 1.084354 3.065643 0.000000 16 H 4.155620 3.623222 1.085752 2.462771 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203672 2.5650556 1.9345315 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 221.0646308258 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) = -231.690770237 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 18 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= 9.24D-15 1.50D-08. Inverted reduced A of dimension 309 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 -0.000590955 0.000488534 -0.000168561 2 6 -0.000119750 -0.000396993 -0.000074149 3 1 -0.000061734 0.000022366 -0.000015895 4 1 -0.000144659 0.000110897 0.000139213 5 6 -0.000007743 -0.000116492 0.000025271 6 1 0.000075102 -0.000093156 -0.000138962 7 1 -0.000005226 -0.000004795 0.000005076 8 1 0.000000956 -0.000010146 0.000007382 9 6 0.000591194 0.000488274 0.000168555 10 6 0.000119556 -0.000397084 0.000074153 11 1 0.000061746 0.000022336 0.000015895 12 1 0.000144721 0.000110834 -0.000139233 13 6 0.000007683 -0.000116504 -0.000025267 14 1 -0.000075155 -0.000093127 0.000138981 15 1 0.000005224 -0.000004799 -0.000005076 16 1 -0.000000961 -0.000010146 -0.000007381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591194 RMS 0.000193551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36790 # OF POINTS ALONG THE PATH = 76 # 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 -1.873836 -1.107952 -0.368853 2 6 0 -1.542814 -0.010695 0.277349 3 1 0 -2.442490 -1.890041 0.097269 4 1 0 -1.585282 -1.272641 -1.390680 5 6 0 -0.720342 1.115739 -0.295089 6 1 0 -1.841513 0.113879 1.304793 7 1 0 -0.665893 1.032245 -1.374913 8 1 0 -1.193442 2.064794 -0.061496 9 6 0 1.873304 -1.108846 0.368864 10 6 0 1.542809 -0.011436 -0.277349 11 1 0 2.441583 -1.891212 -0.097251 12 1 0 1.584668 -1.273388 1.390691 13 6 0 0.720876 1.115397 0.295078 14 1 0 1.841570 0.112986 -1.304793 15 1 0 0.666388 1.031940 1.374903 16 1 0 1.194431 2.064223 0.061475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074484 2.092040 1.824824 0.000000 5 C 2.506151 1.507648 3.486324 2.766370 0.000000 6 H 2.072440 1.077209 2.415571 3.041984 2.195535 7 H 2.655508 2.141654 3.723355 2.481537 1.084414 8 H 3.259405 2.131790 4.150427 3.613688 1.085861 9 C 3.819068 3.589453 4.394327 3.883894 3.480892 10 C 3.589455 3.135086 4.421777 3.551774 2.528377 11 H 4.394327 4.421775 4.887946 4.274486 4.367913 12 H 3.883892 3.551770 4.274483 4.217180 3.723286 13 C 3.480893 2.528377 4.367914 3.723288 1.557372 14 H 4.021308 3.737984 4.932653 3.697384 2.930599 15 H 3.751341 2.678112 4.453700 4.246123 2.172306 16 H 4.434201 3.441569 5.372586 4.579325 2.166360 6 7 8 9 10 6 H 0.000000 7 H 3.066969 0.000000 8 H 2.468361 1.752007 0.000000 9 C 4.021304 3.751340 4.434200 0.000000 10 C 3.737983 2.678112 3.441569 1.315723 0.000000 11 H 4.932650 4.453699 5.372585 1.073453 2.091360 12 H 3.697378 4.246120 4.579323 1.074484 2.092040 13 C 2.930597 2.172306 2.166360 2.506151 1.507648 14 H 4.513872 2.671578 3.816627 2.072440 1.077209 15 H 2.671576 3.055562 2.566904 2.655508 2.141654 16 H 3.816626 2.566904 2.391038 3.259405 2.131790 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486324 2.766369 0.000000 14 H 2.415571 3.041984 2.195535 0.000000 15 H 3.723355 2.481537 1.084414 3.066969 0.000000 16 H 4.150428 3.613689 1.085861 2.468361 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568113 2.5282731 1.9210701 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 220.8129594717 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) = -231.690885064 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. 18 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= 9.13D-15 1.44D-08. Inverted reduced A of dimension 309 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 -0.000471550 0.000488441 -0.000166088 2 6 -0.000106767 -0.000424848 -0.000070816 3 1 -0.000050989 0.000014928 -0.000019626 4 1 -0.000138559 0.000120779 0.000181784 5 6 -0.000015578 -0.000084617 0.000046208 6 1 0.000081582 -0.000104001 -0.000179172 7 1 -0.000008739 0.000000548 0.000010704 8 1 0.000001631 -0.000011055 0.000012230 9 6 0.000471786 0.000488234 0.000166082 10 6 0.000106562 -0.000424925 0.000070820 11 1 0.000050996 0.000014903 0.000019626 12 1 0.000138624 0.000120717 -0.000181802 13 6 0.000015534 -0.000084630 -0.000046205 14 1 -0.000081638 -0.000103966 0.000179188 15 1 0.000008739 0.000000543 -0.000010704 16 1 -0.000001636 -0.000011054 -0.000012229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488441 RMS 0.000184286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.68199 # OF POINTS ALONG THE PATH = 77 # 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 -1.897266 -1.099394 -0.378564 2 6 0 -1.541806 -0.016257 0.278365 3 1 0 -2.465118 -1.882839 0.086219 4 1 0 -1.630720 -1.250674 -1.408513 5 6 0 -0.721105 1.112235 -0.292512 6 1 0 -1.819414 0.095108 1.313282 7 1 0 -0.670705 1.032563 -1.372886 8 1 0 -1.194166 2.060224 -0.054037 9 6 0 1.896738 -1.100300 0.378575 10 6 0 1.541799 -0.016999 -0.278365 11 1 0 2.464215 -1.884021 -0.086201 12 1 0 1.630119 -1.251442 1.408524 13 6 0 0.721638 1.111892 0.292501 14 1 0 1.819461 0.094224 -1.313282 15 1 0 0.671200 1.032255 1.372875 16 1 0 1.195153 2.059653 0.054017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091303 0.000000 4 H 1.074582 2.092187 1.824849 0.000000 5 C 2.506404 1.507629 3.486472 2.766983 0.000000 6 H 2.072495 1.077274 2.415551 3.042186 2.195314 7 H 2.652992 2.141371 3.721353 2.477109 1.084479 8 H 3.253130 2.131460 4.145206 3.603780 1.085975 9 C 3.868815 3.606768 4.441129 3.957178 3.492673 10 C 3.606770 3.133460 4.435050 3.586651 2.529051 11 H 4.441130 4.435048 4.932348 4.349498 4.377942 12 H 3.957176 3.586649 4.349496 4.309149 3.742826 13 C 3.492674 2.529051 4.377942 3.742827 1.556839 14 H 4.014036 3.720708 4.921890 3.704264 2.921094 15 H 3.769415 2.682299 4.470990 4.271618 2.172193 16 H 4.441819 3.442482 5.379764 4.591602 2.165577 6 7 8 9 10 6 H 0.000000 7 H 3.068199 0.000000 8 H 2.474303 1.751987 0.000000 9 C 4.014033 3.769414 4.441818 0.000000 10 C 3.720707 2.682299 3.442482 1.315710 0.000000 11 H 4.921887 4.470989 5.379763 1.073436 2.091303 12 H 3.704260 4.271617 4.591601 1.074582 2.092187 13 C 2.921094 2.172193 2.165577 2.506404 1.507629 14 H 4.487789 2.661759 3.812191 2.072495 1.077274 15 H 2.661758 3.056127 2.563667 2.652992 2.141371 16 H 3.812191 2.563667 2.391761 3.253130 2.131460 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486472 2.766983 0.000000 14 H 2.415551 3.042186 2.195314 0.000000 15 H 3.721353 2.477109 1.084479 3.068199 0.000000 16 H 4.145207 3.603781 1.085975 2.474303 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931170 2.4942876 1.9086429 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 220.5852169501 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) = -231.690988798 A.U. after 10 cycles Convg = 0.2621D-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= 1.93D+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= 7.93D-10 3.95D-06. 18 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= 9.00D-15 1.35D-08. Inverted reduced A of dimension 309 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 -0.000383012 0.000483840 -0.000159978 2 6 -0.000101803 -0.000439262 -0.000069777 3 1 -0.000042369 0.000010719 -0.000023621 4 1 -0.000132426 0.000126165 0.000219822 5 6 -0.000020507 -0.000060609 0.000057399 6 1 0.000084966 -0.000109938 -0.000215415 7 1 -0.000011269 0.000003688 0.000017961 8 1 0.000003971 -0.000014455 0.000014090 9 6 0.000383244 0.000483671 0.000159972 10 6 0.000101594 -0.000439329 0.000069782 11 1 0.000042375 0.000010699 0.000023621 12 1 0.000132491 0.000126104 -0.000219837 13 6 0.000020476 -0.000060622 -0.000057398 14 1 -0.000085023 -0.000109900 0.000215429 15 1 0.000011271 0.000003682 -0.000017961 16 1 -0.000003978 -0.000014454 -0.000014089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483840 RMS 0.000179447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99616 # OF POINTS ALONG THE PATH = 78 # 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 -1.919814 -1.090567 -0.388576 2 6 0 -1.540019 -0.022509 0.279312 3 1 0 -2.486065 -1.876247 0.074349 4 1 0 -1.675989 -1.226715 -1.426321 5 6 0 -0.722089 1.109107 -0.289334 6 1 0 -1.795768 0.073951 1.321384 7 1 0 -0.676566 1.034499 -1.370351 8 1 0 -1.195276 2.055548 -0.044531 9 6 0 1.919291 -1.091483 0.388587 10 6 0 1.540009 -0.023249 -0.279312 11 1 0 2.485165 -1.877439 -0.074330 12 1 0 1.675399 -1.227504 1.426333 13 6 0 0.722620 1.108763 0.289323 14 1 0 1.795804 0.073078 -1.321384 15 1 0 0.677061 1.034188 1.370341 16 1 0 1.196261 2.054976 0.044511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073421 2.091258 0.000000 4 H 1.074664 2.092316 1.824863 0.000000 5 C 2.506583 1.507621 3.486576 2.767440 0.000000 6 H 2.072547 1.077323 2.415549 3.042361 2.195165 7 H 2.650558 2.141076 3.719394 2.472866 1.084544 8 H 3.246747 2.131207 4.139962 3.593561 1.086088 9 C 3.916977 3.622357 4.485728 4.029667 3.504149 10 C 3.622358 3.130277 4.446116 3.620304 2.529706 11 H 4.485729 4.446115 4.973454 4.423407 4.387728 12 H 4.029666 3.620302 4.423405 4.401073 3.761810 13 C 3.504149 2.529706 4.387729 3.761811 1.556287 14 H 4.003751 3.701227 4.907376 3.708614 2.911746 15 H 3.788422 2.687452 4.489499 4.297656 2.172040 16 H 4.448812 3.443589 5.386551 4.602462 2.164760 6 7 8 9 10 6 H 0.000000 7 H 3.069317 0.000000 8 H 2.480533 1.751971 0.000000 9 C 4.003749 3.788421 4.448812 0.000000 10 C 3.701226 2.687452 3.443589 1.315700 0.000000 11 H 4.907375 4.489498 5.386550 1.073421 2.091258 12 H 3.708611 4.297655 4.602462 1.074664 2.092316 13 C 2.911746 2.172040 2.164760 2.506583 1.507621 14 H 4.459105 2.653176 3.808819 2.072547 1.077324 15 H 2.653175 3.056747 2.559431 2.650558 2.141076 16 H 3.808819 2.559431 2.393194 3.246747 2.131207 11 12 13 14 15 11 H 0.000000 12 H 1.824864 0.000000 13 C 3.486576 2.767440 0.000000 14 H 2.415549 3.042362 2.195165 0.000000 15 H 3.719394 2.472866 1.084544 3.069317 0.000000 16 H 4.139962 3.593562 1.086088 2.480533 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297582 2.4626300 1.8970206 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 220.3778799484 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) = -231.691084241 A.U. after 10 cycles Convg = 0.2510D-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= 8.78D-15 1.36D-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 -0.000317378 0.000476200 -0.000150901 2 6 -0.000101651 -0.000443939 -0.000070809 3 1 -0.000035651 0.000008702 -0.000027148 4 1 -0.000125179 0.000127406 0.000250824 5 6 -0.000023377 -0.000043379 0.000062249 6 1 0.000084941 -0.000111582 -0.000245151 7 1 -0.000012901 0.000005319 0.000024904 8 1 0.000006740 -0.000018599 0.000014163 9 6 0.000317606 0.000476059 0.000150896 10 6 0.000101440 -0.000444001 0.000070814 11 1 0.000035656 0.000008685 0.000027149 12 1 0.000125243 0.000127347 -0.000250836 13 6 0.000023355 -0.000043392 -0.000062248 14 1 -0.000084998 -0.000111542 0.000245162 15 1 0.000012903 0.000005312 -0.000024904 16 1 -0.000006749 -0.000018596 -0.000014163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476200 RMS 0.000176433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31040 # OF POINTS ALONG THE PATH = 79 # 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 -1.941687 -1.081496 -0.398660 2 6 0 -1.537669 -0.029288 0.280077 3 1 0 -2.505782 -1.870047 0.061977 4 1 0 -1.721046 -1.201189 -1.443667 5 6 0 -0.723207 1.106230 -0.285767 6 1 0 -1.771048 0.050963 1.328788 7 1 0 -0.683099 1.037602 -1.367457 8 1 0 -1.196635 2.050745 -0.033607 9 6 0 1.941168 -1.082423 0.398670 10 6 0 1.537655 -0.030027 -0.280076 11 1 0 2.504885 -1.871248 -0.061959 12 1 0 1.720469 -1.202000 1.443678 13 6 0 0.723737 1.105886 0.285756 14 1 0 1.771073 0.050101 -1.328788 15 1 0 0.683596 1.037288 1.367447 16 1 0 1.197617 2.050172 0.033587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091220 0.000000 4 H 1.074731 2.092431 1.824869 0.000000 5 C 2.506708 1.507623 3.486649 2.767778 0.000000 6 H 2.072596 1.077358 2.415558 3.042513 2.195073 7 H 2.648242 2.140773 3.717509 2.468871 1.084606 8 H 3.240262 2.131018 4.134684 3.583064 1.086199 9 C 3.963874 3.636683 4.528695 4.101234 3.515331 10 C 3.636684 3.125923 4.455565 3.653039 2.530338 11 H 4.528695 4.455564 5.012200 4.496286 4.397277 12 H 4.101234 3.653038 4.496286 4.492303 3.780272 13 C 3.515331 2.530338 4.397277 3.780273 1.555727 14 H 3.991270 3.680017 4.890060 3.711310 2.902539 15 H 3.807951 2.693321 4.508767 4.323822 2.171857 16 H 4.455268 3.444808 5.392966 4.612181 2.163927 6 7 8 9 10 6 H 0.000000 7 H 3.070313 0.000000 8 H 2.487006 1.751951 0.000000 9 C 3.991269 3.807951 4.455268 0.000000 10 C 3.680016 2.693321 3.444808 1.315696 0.000000 11 H 4.890059 4.508766 5.392966 1.073407 2.091220 12 H 3.711308 4.323822 4.612181 1.074731 2.092431 13 C 2.902539 2.171857 2.163927 2.506708 1.507623 14 H 4.428242 2.645678 3.806226 2.072596 1.077358 15 H 2.645678 3.057377 2.554470 2.648242 2.140773 16 H 3.806226 2.554470 2.395195 3.240263 2.131018 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767778 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 3.717509 2.468871 1.084606 3.070313 0.000000 16 H 4.134684 3.583064 1.086199 2.487006 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672693 2.4328034 1.8859676 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 220.1869726251 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) = -231.691173045 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= 6.63D-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. 19 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= 8.56D-15 1.42D-08. Inverted reduced A of dimension 310 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 -0.000267012 0.000467029 -0.000139402 2 6 -0.000104421 -0.000442512 -0.000073558 3 1 -0.000030522 0.000007930 -0.000029837 4 1 -0.000116568 0.000125419 0.000275014 5 6 -0.000024774 -0.000031354 0.000063190 6 1 0.000081948 -0.000109973 -0.000268452 7 1 -0.000013758 0.000005984 0.000030554 8 1 0.000009234 -0.000022410 0.000013274 9 6 0.000267235 0.000466909 0.000139396 10 6 0.000104210 -0.000442570 0.000073563 11 1 0.000030526 0.000007915 0.000029837 12 1 0.000116630 0.000125363 -0.000275022 13 6 0.000024758 -0.000031367 -0.000063190 14 1 -0.000082002 -0.000109933 0.000268459 15 1 0.000013761 0.000005977 -0.000030554 16 1 -0.000009245 -0.000022406 -0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467029 RMS 0.000173950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62467 # OF POINTS ALONG THE PATH = 80 # 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 -1.963071 -1.072190 -0.408661 2 6 0 -1.534928 -0.036476 0.280580 3 1 0 -2.524645 -1.864059 0.049324 4 1 0 -1.765902 -1.174401 -1.460253 5 6 0 -0.724397 1.103502 -0.281965 6 1 0 -1.745610 0.026555 1.335278 7 1 0 -0.690032 1.041521 -1.364311 8 1 0 -1.198139 2.045790 -0.021735 9 6 0 1.962556 -1.073127 0.408671 10 6 0 1.534911 -0.037214 -0.280579 11 1 0 2.523752 -1.865270 -0.049306 12 1 0 1.765339 -1.175233 1.460264 13 6 0 0.724926 1.103157 0.281954 14 1 0 1.745624 0.025706 -1.335278 15 1 0 0.690531 1.041204 1.364301 16 1 0 1.199119 2.045216 0.021715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074787 2.092539 1.824867 0.000000 5 C 2.506791 1.507636 3.486698 2.768020 0.000000 6 H 2.072644 1.077381 2.415574 3.042647 2.195032 7 H 2.646067 2.140466 3.715719 2.465160 1.084664 8 H 3.233672 2.130881 4.129357 3.572299 1.086305 9 C 4.009811 3.650131 4.570524 4.171875 3.526246 10 C 3.650131 3.120707 4.463877 3.685131 2.530950 11 H 4.570524 4.463877 5.049361 4.568282 4.406609 12 H 4.171874 3.685130 4.568282 4.582475 3.798259 13 C 3.526246 2.530950 4.406609 3.798260 1.555165 14 H 3.977236 3.657442 4.870681 3.713043 2.893461 15 H 3.827718 2.699725 4.528474 4.349836 2.171656 16 H 4.461265 3.446080 5.399038 4.620986 2.163090 6 7 8 9 10 6 H 0.000000 7 H 3.071186 0.000000 8 H 2.493696 1.751925 0.000000 9 C 3.977236 3.827718 4.461265 0.000000 10 C 3.657442 2.699725 3.446080 1.315699 0.000000 11 H 4.870680 4.528474 5.399038 1.073393 2.091191 12 H 3.713042 4.349835 4.620986 1.074787 2.092539 13 C 2.893460 2.171656 2.163090 2.506791 1.507636 14 H 4.395519 2.639155 3.804192 2.072644 1.077381 15 H 2.639155 3.057986 2.548992 2.646067 2.140466 16 H 3.804191 2.548992 2.397652 3.233672 2.130881 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486698 2.768020 0.000000 14 H 2.415574 3.042647 2.195032 0.000000 15 H 3.715719 2.465160 1.084664 3.071186 0.000000 16 H 4.129357 3.572299 1.086305 2.493696 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061318 2.4043907 1.8752879 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 220.0090164779 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) = -231.691256060 A.U. after 10 cycles Convg = 0.2370D-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. 19 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= 8.29D-15 1.47D-08. Inverted reduced A of dimension 310 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 -0.000225676 0.000456970 -0.000125856 2 6 -0.000109150 -0.000437305 -0.000077531 3 1 -0.000026567 0.000007779 -0.000031634 4 1 -0.000106679 0.000121066 0.000293751 5 6 -0.000025109 -0.000022939 0.000061679 6 1 0.000076637 -0.000106017 -0.000286517 7 1 -0.000013995 0.000006039 0.000034744 8 1 0.000011227 -0.000025491 0.000011862 9 6 0.000225894 0.000456867 0.000125851 10 6 0.000108942 -0.000437363 0.000077536 11 1 0.000026571 0.000007766 0.000031634 12 1 0.000106738 0.000121013 -0.000293757 13 6 0.000025098 -0.000022952 -0.000061679 14 1 -0.000076689 -0.000105979 0.000286523 15 1 0.000013998 0.000006032 -0.000034744 16 1 -0.000011239 -0.000025486 -0.000011861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456970 RMS 0.000171437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.93894 # OF POINTS ALONG THE PATH = 81 # 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 -1.984109 -1.062652 -0.418479 2 6 0 -1.531925 -0.043989 0.280768 3 1 0 -2.542941 -1.858151 0.036530 4 1 0 -1.810575 -1.146562 -1.475887 5 6 0 -0.725616 1.100846 -0.278035 6 1 0 -1.719714 0.001020 1.340714 7 1 0 -0.697173 1.046005 -1.360992 8 1 0 -1.199717 2.040664 -0.009246 9 6 0 1.983599 -1.063598 0.418489 10 6 0 1.531904 -0.044725 -0.280767 11 1 0 2.542050 -1.859370 -0.036512 12 1 0 1.810025 -1.147416 1.475898 13 6 0 0.726144 1.100500 0.278024 14 1 0 1.719715 0.000183 -1.340714 15 1 0 0.697674 1.045684 1.360982 16 1 0 1.200694 2.040089 0.009226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074833 2.092642 1.824862 0.000000 5 C 2.506840 1.507661 3.486729 2.768181 0.000000 6 H 2.072694 1.077393 2.415598 3.042768 2.195038 7 H 2.644044 2.140157 3.714034 2.461750 1.084718 8 H 3.226966 2.130786 4.123967 3.561263 1.086406 9 C 4.055025 3.662988 4.611591 4.241615 3.536921 10 C 3.662989 3.114863 4.471415 3.716789 2.531548 11 H 4.611591 4.471414 5.085515 4.639529 4.415750 12 H 4.241615 3.716788 4.639529 4.671378 3.815813 13 C 3.536921 2.531548 4.415750 3.815814 1.554608 14 H 3.962126 3.633774 4.849787 3.714329 2.884508 15 H 3.847534 2.706541 4.548408 4.375509 2.171445 16 H 4.466867 3.447365 5.404796 4.629044 2.162260 6 7 8 9 10 6 H 0.000000 7 H 3.071937 0.000000 8 H 2.500587 1.751889 0.000000 9 C 3.962126 3.847534 4.466867 0.000000 10 C 3.633774 2.706541 3.447365 1.315709 0.000000 11 H 4.849787 4.548408 5.404796 1.073380 2.091169 12 H 3.714329 4.375509 4.629044 1.074833 2.092642 13 C 2.884508 2.171445 2.162260 2.506840 1.507661 14 H 4.361161 2.633534 3.802558 2.072694 1.077393 15 H 2.633534 3.058552 2.543148 2.644044 2.140157 16 H 3.802558 2.543148 2.400482 3.226966 2.130786 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486729 2.768181 0.000000 14 H 2.415598 3.042768 2.195038 0.000000 15 H 3.714034 2.461750 1.084718 3.071937 0.000000 16 H 4.123967 3.561264 1.086406 2.500587 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467402 2.3770790 1.8648344 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 219.8412982536 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) = -231.691333545 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. 19 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= 7.99D-15 1.51D-08. Inverted reduced A of dimension 310 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 -0.000188682 0.000445885 -0.000110418 2 6 -0.000115420 -0.000429378 -0.000082200 3 1 -0.000023371 0.000007895 -0.000032617 4 1 -0.000095625 0.000114923 0.000308442 5 6 -0.000024652 -0.000016818 0.000058451 6 1 0.000069547 -0.000100301 -0.000300616 7 1 -0.000013747 0.000005685 0.000037662 8 1 0.000012733 -0.000027799 0.000010116 9 6 0.000188895 0.000445798 0.000110414 10 6 0.000115215 -0.000429437 0.000082204 11 1 0.000023375 0.000007884 0.000032617 12 1 0.000095680 0.000114875 -0.000308446 13 6 0.000024643 -0.000016830 -0.000058451 14 1 -0.000069596 -0.000100266 0.000300620 15 1 0.000013750 0.000005678 -0.000037662 16 1 -0.000012746 -0.000027793 -0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445885 RMS 0.000168630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25323 # OF POINTS ALONG THE PATH = 82 # 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 -2.004908 -1.052880 -0.428046 2 6 0 -1.528756 -0.051766 0.280606 3 1 0 -2.560879 -1.852223 0.023690 4 1 0 -1.855073 -1.117824 -1.490441 5 6 0 -0.726836 1.098204 -0.274053 6 1 0 -1.693555 -0.025429 1.344998 7 1 0 -0.704391 1.050871 -1.357554 8 1 0 -1.201319 2.035353 0.003626 9 6 0 2.004403 -1.053837 0.428056 10 6 0 1.528731 -0.052501 -0.280605 11 1 0 2.559991 -1.853450 -0.023672 12 1 0 1.854537 -1.118698 1.490452 13 6 0 0.727362 1.097858 0.274042 14 1 0 1.693543 -0.026254 -1.344998 15 1 0 0.704895 1.050546 1.357544 16 1 0 1.202295 2.034777 -0.003645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.073368 2.091155 0.000000 4 H 1.074873 2.092742 1.824855 0.000000 5 C 2.506859 1.507697 3.486744 2.768266 0.000000 6 H 2.072747 1.077397 2.415632 3.042881 2.195091 7 H 2.642177 2.139848 3.712457 2.458651 1.084767 8 H 3.220136 2.130727 4.118501 3.549951 1.086502 9 C 4.099693 3.675473 4.652174 4.310484 3.547380 10 C 3.675473 3.108567 4.478449 3.748166 2.532143 11 H 4.652174 4.478449 5.121088 4.710132 4.424724 12 H 4.310484 3.748166 4.710132 4.758879 3.832965 13 C 3.547380 2.532143 4.424724 3.832965 1.554060 14 H 3.946302 3.609217 4.827792 3.715556 2.875685 15 H 3.867268 2.713685 4.568425 4.400713 2.171228 16 H 4.472123 3.448637 5.410267 4.636480 2.161443 6 7 8 9 10 6 H 0.000000 7 H 3.072565 0.000000 8 H 2.507668 1.751843 0.000000 9 C 3.946302 3.867268 4.472123 0.000000 10 C 3.609217 2.713685 3.448637 1.315727 0.000000 11 H 4.827792 4.568425 5.410267 1.073368 2.091155 12 H 3.715555 4.400713 4.636480 1.074873 2.092742 13 C 2.875685 2.171228 2.161443 2.506859 1.507697 14 H 4.325334 2.628772 3.801215 2.072747 1.077397 15 H 2.628772 3.059059 2.537044 2.642177 2.139848 16 H 3.801215 2.537044 2.403625 3.220136 2.130727 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486744 2.768266 0.000000 14 H 2.415632 3.042881 2.195091 0.000000 15 H 3.712457 2.458651 1.084767 3.072565 0.000000 16 H 4.118501 3.549951 1.086502 2.507668 1.751843 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): 5.3894139 2.3506397 1.8544992 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 219.6817500649 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) = -231.691405297 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= 4.49D-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. 19 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= 7.65D-15 1.54D-08. Inverted reduced A of dimension 310 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 -0.000152611 0.000433199 -0.000093048 2 6 -0.000123103 -0.000418966 -0.000087080 3 1 -0.000020587 0.000008082 -0.000032863 4 1 -0.000083438 0.000107290 0.000320103 5 6 -0.000023552 -0.000012023 0.000053790 6 1 0.000061021 -0.000093136 -0.000311650 7 1 -0.000013103 0.000005027 0.000039538 8 1 0.000013832 -0.000029391 0.000008093 9 6 0.000152818 0.000433128 0.000093043 10 6 0.000122903 -0.000419027 0.000087084 11 1 0.000020591 0.000008072 0.000032863 12 1 0.000083490 0.000107248 -0.000320106 13 6 0.000023546 -0.000012034 -0.000053790 14 1 -0.000061066 -0.000093105 0.000311653 15 1 0.000013105 0.000005020 -0.000039538 16 1 -0.000013846 -0.000029384 -0.000008093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433199 RMS 0.000165377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56751 # OF POINTS ALONG THE PATH = 83 # 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 -2.025548 -1.042877 -0.437316 2 6 0 -1.525501 -0.059759 0.280068 3 1 0 -2.578625 -1.846199 0.010872 4 1 0 -1.899396 -1.088303 -1.503826 5 6 0 -0.728037 1.095531 -0.270076 6 1 0 -1.667297 -0.052626 1.348064 7 1 0 -0.711586 1.055977 -1.354041 8 1 0 -1.202911 2.029844 0.016698 9 6 0 2.025048 -1.043843 0.437326 10 6 0 1.525472 -0.060493 -0.280067 11 1 0 2.577740 -1.847434 -0.010854 12 1 0 1.898874 -1.089198 1.503837 13 6 0 0.728562 1.095185 0.270066 14 1 0 1.667272 -0.053438 -1.348064 15 1 0 0.712092 1.055648 1.354031 16 1 0 1.203884 2.029267 -0.016718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073356 2.091149 0.000000 4 H 1.074906 2.092840 1.824848 0.000000 5 C 2.506849 1.507748 3.486744 2.768276 0.000000 6 H 2.072805 1.077392 2.415679 3.042988 2.195189 7 H 2.640467 2.139541 3.710990 2.455863 1.084811 8 H 3.213172 2.130697 4.112947 3.538351 1.086593 9 C 4.143951 3.687757 4.692488 4.378506 3.557642 10 C 3.687757 3.101965 4.485198 3.779379 2.532745 11 H 4.692488 4.485198 5.156410 4.780167 4.433554 12 H 4.378506 3.779379 4.780167 4.844884 3.849737 13 C 3.557642 2.532745 4.433554 3.849737 1.553523 14 H 3.930060 3.583943 4.805032 3.717032 2.867001 15 H 3.886824 2.721094 4.588421 4.425352 2.171010 16 H 4.477075 3.449877 5.415475 4.643391 2.160642 6 7 8 9 10 6 H 0.000000 7 H 3.073070 0.000000 8 H 2.514930 1.751783 0.000000 9 C 3.930060 3.886824 4.477075 0.000000 10 C 3.583943 2.721094 3.449877 1.315753 0.000000 11 H 4.805032 4.588421 5.415475 1.073356 2.091149 12 H 3.717032 4.425352 4.643391 1.074906 2.092840 13 C 2.867001 2.171010 2.160642 2.506849 1.507748 14 H 4.288176 2.624843 3.800078 2.072805 1.077392 15 H 2.624843 3.059495 2.530761 2.640467 2.139541 16 H 3.800078 2.530761 2.407027 3.213172 2.130697 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415679 3.042988 2.195189 0.000000 15 H 3.710990 2.455863 1.084811 3.073070 0.000000 16 H 4.112947 3.538351 1.086593 2.514930 1.751783 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): 5.4344273 2.3248971 1.8441993 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 219.5287000848 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) = -231.691470727 A.U. after 10 cycles Convg = 0.2503D-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= 4.34D-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. 19 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= 7.29D-15 1.56D-08. Inverted reduced A of dimension 310 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 -0.000114955 0.000418172 -0.000073576 2 6 -0.000132210 -0.000405874 -0.000091753 3 1 -0.000017956 0.000008212 -0.000032392 4 1 -0.000070084 0.000098288 0.000329266 5 6 -0.000021879 -0.000007884 0.000047748 6 1 0.000051240 -0.000084657 -0.000320054 7 1 -0.000012108 0.000004117 0.000040519 8 1 0.000014588 -0.000030301 0.000005797 9 6 0.000115155 0.000418118 0.000073572 10 6 0.000132016 -0.000405938 0.000091757 11 1 0.000017960 0.000008204 0.000032392 12 1 0.000070132 0.000098252 -0.000329268 13 6 0.000021876 -0.000007895 -0.000047748 14 1 -0.000051281 -0.000084629 0.000320056 15 1 0.000012110 0.000004110 -0.000040519 16 1 -0.000014602 -0.000030294 -0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418172 RMS 0.000161577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88179 # OF POINTS ALONG THE PATH = 84 # 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 -2.046103 -1.032640 -0.446250 2 6 0 -1.522234 -0.067926 0.279135 3 1 0 -2.596329 -1.840008 -0.001867 4 1 0 -1.943536 -1.058106 -1.515976 5 6 0 -0.729201 1.092787 -0.266155 6 1 0 -1.641097 -0.080418 1.349866 7 1 0 -0.718669 1.061195 -1.350495 8 1 0 -1.204464 2.024130 0.029812 9 6 0 2.045608 -1.033616 0.446260 10 6 0 1.522201 -0.068658 -0.279135 11 1 0 2.595447 -1.841252 0.001885 12 1 0 1.943028 -1.059022 1.515987 13 6 0 0.729725 1.092440 0.266145 14 1 0 1.641058 -0.081218 -1.349865 15 1 0 0.719177 1.060863 1.350485 16 1 0 1.205434 2.023552 -0.029831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074934 2.092935 1.824839 0.000000 5 C 2.506811 1.507812 3.486732 2.768212 0.000000 6 H 2.072869 1.077380 2.415741 3.043089 2.195333 7 H 2.638917 2.139235 3.709634 2.453389 1.084851 8 H 3.206061 2.130689 4.107292 3.526452 1.086679 9 C 4.187920 3.699998 4.732723 4.445699 3.567729 10 C 3.699998 3.095198 4.491865 3.810527 2.533365 11 H 4.732723 4.491865 5.191778 4.849699 4.442265 12 H 4.445699 3.810527 4.849699 4.929318 3.866151 13 C 3.567729 2.533365 4.442265 3.866151 1.553000 14 H 3.913679 3.558122 4.781829 3.719034 2.858469 15 H 3.906122 2.728714 4.608307 4.449345 2.170794 16 H 4.481764 3.451074 5.420450 4.649866 2.159858 6 7 8 9 10 6 H 0.000000 7 H 3.073451 0.000000 8 H 2.522363 1.751710 0.000000 9 C 3.913679 3.906122 4.481764 0.000000 10 C 3.558122 2.728714 3.451074 1.315787 0.000000 11 H 4.781829 4.608307 5.420450 1.073344 2.091152 12 H 3.719034 4.449345 4.649866 1.074934 2.092935 13 C 2.858469 2.170794 2.159858 2.506811 1.507812 14 H 4.249833 2.621720 3.799078 2.072869 1.077380 15 H 2.621720 3.059852 2.524372 2.638917 2.139235 16 H 3.799078 2.524372 2.410636 3.206061 2.130689 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768212 0.000000 14 H 2.415741 3.043089 2.195333 0.000000 15 H 3.709634 2.453389 1.084851 3.073451 0.000000 16 H 4.107292 3.526452 1.086679 2.522363 1.751710 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): 5.4820422 2.2996983 1.8338621 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 219.3806196363 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) = -231.691528922 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= 6.94D-15 1.56D-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 -0.000073823 0.000400044 -0.000051802 2 6 -0.000142759 -0.000389747 -0.000095859 3 1 -0.000015285 0.000008180 -0.000031161 4 1 -0.000055502 0.000087947 0.000336006 5 6 -0.000019663 -0.000003935 0.000040294 6 1 0.000040302 -0.000074920 -0.000325826 7 1 -0.000010782 0.000002990 0.000040641 8 1 0.000015018 -0.000030497 0.000003232 9 6 0.000074015 0.000400010 0.000051798 10 6 0.000142572 -0.000389815 0.000095862 11 1 0.000015289 0.000008173 0.000031161 12 1 0.000055544 0.000087917 -0.000336008 13 6 0.000019661 -0.000003944 -0.000040294 14 1 -0.000040338 -0.000074898 0.000325828 15 1 0.000010783 0.000002985 -0.000040641 16 1 -0.000015033 -0.000030491 -0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400044 RMS 0.000157188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19607 # OF POINTS ALONG THE PATH = 85 # 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 -2.066647 -1.022169 -0.454811 2 6 0 -1.519038 -0.076222 0.277793 3 1 0 -2.614150 -1.833574 -0.014463 4 1 0 -1.987476 -1.027345 -1.526838 5 6 0 -0.730312 1.089926 -0.262344 6 1 0 -1.615129 -0.108645 1.350369 7 1 0 -0.725545 1.066391 -1.346965 8 1 0 -1.205951 2.018204 0.042797 9 6 0 2.066157 -1.023155 0.454821 10 6 0 1.519001 -0.076953 -0.277792 11 1 0 2.613271 -1.834826 0.014481 12 1 0 1.986984 -1.028283 1.526847 13 6 0 0.730835 1.089578 0.262333 14 1 0 1.615077 -0.109432 -1.350368 15 1 0 0.726056 1.066056 1.346955 16 1 0 1.206918 2.017625 -0.042817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824829 0.000000 5 C 2.506746 1.507891 3.486709 2.768075 0.000000 6 H 2.072938 1.077360 2.415821 3.043184 2.195522 7 H 2.637531 2.138933 3.708394 2.451235 1.084887 8 H 3.198793 2.130697 4.101524 3.514243 1.086758 9 C 4.231726 3.712363 4.773079 4.512087 3.577663 10 C 3.712363 3.088422 4.498666 3.841711 2.534019 11 H 4.773079 4.498666 5.227502 4.918797 4.450883 12 H 4.512087 3.841711 4.918797 5.012118 3.882230 13 C 3.577663 2.534019 4.450883 3.882230 1.552494 14 H 3.897461 3.531952 4.758536 3.721840 2.850106 15 H 3.925078 2.736486 4.627990 4.472613 2.170581 16 H 4.486236 3.452220 5.425228 4.655998 2.159092 6 7 8 9 10 6 H 0.000000 7 H 3.073708 0.000000 8 H 2.529953 1.751621 0.000000 9 C 3.897461 3.925078 4.486236 0.000000 10 C 3.531952 2.736486 3.452220 1.315827 0.000000 11 H 4.758536 4.627990 5.425228 1.073334 2.091165 12 H 3.721840 4.472613 4.655998 1.074958 2.093027 13 C 2.850106 2.170581 2.159092 2.506746 1.507891 14 H 4.210488 2.619367 3.798150 2.072938 1.077360 15 H 2.619367 3.060123 2.517949 2.637531 2.138933 16 H 3.798150 2.517949 2.414387 3.198793 2.130697 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043184 2.195522 0.000000 15 H 3.708394 2.451235 1.084887 3.073708 0.000000 16 H 4.101524 3.514243 1.086758 2.529953 1.751621 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): 5.5325400 2.2748883 1.8234145 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 219.2358950279 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) = -231.691578706 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= 5.48D-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= 6.59D-15 1.55D-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 -0.000027728 0.000378110 -0.000027562 2 6 -0.000154652 -0.000370234 -0.000099091 3 1 -0.000012423 0.000007870 -0.000029069 4 1 -0.000039652 0.000076291 0.000339964 5 6 -0.000016927 0.000000184 0.000031439 6 1 0.000028294 -0.000063996 -0.000328545 7 1 -0.000009135 0.000001699 0.000039827 8 1 0.000015090 -0.000029872 0.000000445 9 6 0.000027909 0.000378098 0.000027559 10 6 0.000154475 -0.000370308 0.000099094 11 1 0.000012427 0.000007864 0.000029069 12 1 0.000039689 0.000076269 -0.000339966 13 6 0.000016927 0.000000176 -0.000031439 14 1 -0.000028324 -0.000063979 0.000328546 15 1 0.000009136 0.000001694 -0.000039827 16 1 -0.000015104 -0.000029865 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378110 RMS 0.000152239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51035 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.51035 2 -0.07221 -13.19607 3 -0.07215 -12.88179 4 -0.07208 -12.56751 5 -0.07201 -12.25323 6 -0.07193 -11.93894 7 -0.07185 -11.62467 8 -0.07176 -11.31040 9 -0.07167 -10.99616 10 -0.07156 -10.68199 11 -0.07145 -10.36790 12 -0.07132 -10.05390 13 -0.07117 -9.73993 14 -0.07098 -9.42591 15 -0.07077 -9.11181 16 -0.07050 -8.79763 17 -0.07018 -8.48340 18 -0.06980 -8.16912 19 -0.06936 -7.85483 20 -0.06883 -7.54053 21 -0.06823 -7.22622 22 -0.06754 -6.91193 23 -0.06674 -6.59764 24 -0.06584 -6.28336 25 -0.06481 -5.96908 26 -0.06363 -5.65481 27 -0.06230 -5.34054 28 -0.06079 -5.02627 29 -0.05907 -4.71200 30 -0.05712 -4.39773 31 -0.05490 -4.08348 32 -0.05239 -3.76927 33 -0.04954 -3.45513 34 -0.04629 -3.14113 35 -0.04255 -2.82726 36 -0.03822 -2.51338 37 -0.03324 -2.19938 38 -0.02767 -1.88528 39 -0.02166 -1.57113 40 -0.01551 -1.25696 41 -0.00965 -0.94277 42 -0.00465 -0.62855 43 -0.00123 -0.31434 44 0.00000 0.00000 45 -0.00122 0.31433 46 -0.00464 0.62855 47 -0.00963 0.94276 48 -0.01550 1.25696 49 -0.02165 1.57113 50 -0.02765 1.88528 51 -0.03323 2.19938 52 -0.03820 2.51337 53 -0.04253 2.82726 54 -0.04628 3.14113 55 -0.04953 3.45513 56 -0.05238 3.76927 57 -0.05489 4.08348 58 -0.05711 4.39773 59 -0.05906 4.71199 60 -0.06078 5.02626 61 -0.06229 5.34054 62 -0.06363 5.65481 63 -0.06480 5.96908 64 -0.06583 6.28336 65 -0.06674 6.59764 66 -0.06753 6.91192 67 -0.06823 7.22622 68 -0.06883 7.54053 69 -0.06935 7.85483 70 -0.06980 8.16912 71 -0.07018 8.48339 72 -0.07050 8.79763 73 -0.07076 9.11181 74 -0.07098 9.42591 75 -0.07116 9.73992 76 -0.07132 10.05390 77 -0.07145 10.36790 78 -0.07156 10.68199 79 -0.07167 10.99616 80 -0.07176 11.31040 81 -0.07185 11.62466 82 -0.07193 11.93894 83 -0.07201 12.25322 84 -0.07208 12.56750 85 -0.07215 12.88179 86 -0.07221 13.19607 87 -0.07226 13.51035 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 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 -2.066647 -1.022169 -0.454811 2 6 0 -1.519038 -0.076222 0.277793 3 1 0 -2.614150 -1.833574 -0.014463 4 1 0 -1.987476 -1.027345 -1.526838 5 6 0 -0.730312 1.089926 -0.262344 6 1 0 -1.615129 -0.108645 1.350369 7 1 0 -0.725545 1.066391 -1.346965 8 1 0 -1.205951 2.018204 0.042797 9 6 0 2.066157 -1.023155 0.454821 10 6 0 1.519001 -0.076953 -0.277792 11 1 0 2.613271 -1.834826 0.014481 12 1 0 1.986984 -1.028283 1.526847 13 6 0 0.730835 1.089578 0.262333 14 1 0 1.615077 -0.109432 -1.350368 15 1 0 0.726056 1.066056 1.346955 16 1 0 1.206918 2.017625 -0.042817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073334 2.091165 0.000000 4 H 1.074958 2.093027 1.824829 0.000000 5 C 2.506746 1.507891 3.486709 2.768075 0.000000 6 H 2.072938 1.077360 2.415821 3.043184 2.195522 7 H 2.637531 2.138933 3.708394 2.451235 1.084887 8 H 3.198793 2.130697 4.101524 3.514243 1.086758 9 C 4.231726 3.712363 4.773079 4.512087 3.577663 10 C 3.712363 3.088422 4.498666 3.841711 2.534019 11 H 4.773079 4.498666 5.227502 4.918797 4.450883 12 H 4.512087 3.841711 4.918797 5.012118 3.882230 13 C 3.577663 2.534019 4.450883 3.882230 1.552494 14 H 3.897461 3.531952 4.758536 3.721840 2.850106 15 H 3.925078 2.736486 4.627990 4.472613 2.170581 16 H 4.486236 3.452220 5.425228 4.655998 2.159092 6 7 8 9 10 6 H 0.000000 7 H 3.073708 0.000000 8 H 2.529953 1.751621 0.000000 9 C 3.897461 3.925078 4.486236 0.000000 10 C 3.531952 2.736486 3.452220 1.315827 0.000000 11 H 4.758536 4.627990 5.425228 1.073334 2.091165 12 H 3.721840 4.472613 4.655998 1.074958 2.093027 13 C 2.850106 2.170581 2.159092 2.506746 1.507891 14 H 4.210488 2.619367 3.798150 2.072938 1.077360 15 H 2.619367 3.060123 2.517949 2.637531 2.138933 16 H 3.798150 2.517949 2.414387 3.198793 2.130697 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043184 2.195522 0.000000 15 H 3.708394 2.451235 1.084887 3.073708 0.000000 16 H 4.101524 3.514243 1.086758 2.529953 1.751621 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): 5.5325400 2.2748883 1.8234145 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.548311 0.396277 0.399826 -0.078620 -0.040426 2 C 0.548311 5.267898 -0.051179 -0.054759 0.268846 0.398272 3 H 0.396277 -0.051179 0.467700 -0.021811 0.002621 -0.002170 4 H 0.399826 -0.054759 -0.021811 0.471516 -0.002003 0.002328 5 C -0.078620 0.268846 0.002621 -0.002003 5.459647 -0.041344 6 H -0.040426 0.398272 -0.002170 0.002328 -0.041344 0.462424 7 H 0.001886 -0.049949 0.000054 0.002350 0.391173 0.002264 8 H 0.000915 -0.048455 -0.000063 0.000067 0.387635 -0.000442 9 C -0.000011 0.000819 0.000009 0.000002 0.000742 0.000025 10 C 0.000819 0.001074 0.000007 0.000060 -0.091709 0.000144 11 H 0.000009 0.000007 0.000000 0.000000 -0.000071 0.000000 12 H 0.000002 0.000060 0.000000 0.000000 -0.000006 0.000032 13 C 0.000742 -0.091709 -0.000071 -0.000006 0.246643 -0.000211 14 H 0.000025 0.000144 0.000000 0.000032 -0.000211 0.000013 15 H 0.000118 -0.001501 0.000000 0.000006 -0.041275 0.001932 16 H -0.000048 0.003914 0.000001 0.000000 -0.044728 -0.000032 7 8 9 10 11 12 1 C 0.001886 0.000915 -0.000011 0.000819 0.000009 0.000002 2 C -0.049949 -0.048455 0.000819 0.001074 0.000007 0.000060 3 H 0.000054 -0.000063 0.000009 0.000007 0.000000 0.000000 4 H 0.002350 0.000067 0.000002 0.000060 0.000000 0.000000 5 C 0.391173 0.387635 0.000742 -0.091709 -0.000071 -0.000006 6 H 0.002264 -0.000442 0.000025 0.000144 0.000000 0.000032 7 H 0.500305 -0.023300 0.000118 -0.001501 0.000000 0.000006 8 H -0.023300 0.504489 -0.000048 0.003914 0.000001 0.000000 9 C 0.000118 -0.000048 5.185861 0.548311 0.396277 0.399826 10 C -0.001501 0.003914 0.548311 5.267898 -0.051179 -0.054759 11 H 0.000000 0.000001 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000006 0.000000 0.399826 -0.054759 -0.021811 0.471516 13 C -0.041275 -0.044728 -0.078620 0.268846 0.002621 -0.002003 14 H 0.001932 -0.000032 -0.040426 0.398272 -0.002170 0.002328 15 H 0.002894 -0.000989 0.001886 -0.049949 0.000054 0.002350 16 H -0.000989 -0.001539 0.000915 -0.048455 -0.000063 0.000067 13 14 15 16 1 C 0.000742 0.000025 0.000118 -0.000048 2 C -0.091709 0.000144 -0.001501 0.003914 3 H -0.000071 0.000000 0.000000 0.000001 4 H -0.000006 0.000032 0.000006 0.000000 5 C 0.246643 -0.000211 -0.041275 -0.044728 6 H -0.000211 0.000013 0.001932 -0.000032 7 H -0.041275 0.001932 0.002894 -0.000989 8 H -0.044728 -0.000032 -0.000989 -0.001539 9 C -0.078620 -0.040426 0.001886 0.000915 10 C 0.268846 0.398272 -0.049949 -0.048455 11 H 0.002621 -0.002170 0.000054 -0.000063 12 H -0.002003 0.002328 0.002350 0.000067 13 C 5.459647 -0.041344 0.391173 0.387635 14 H -0.041344 0.462424 0.002264 -0.000442 15 H 0.391173 0.002264 0.500305 -0.023300 16 H 0.387635 -0.000442 -0.023300 0.504489 Mulliken atomic charges: 1 1 C -0.415686 2 C -0.191792 3 H 0.208624 4 H 0.202393 5 C -0.457339 6 H 0.217191 7 H 0.214034 8 H 0.222574 9 C -0.415686 10 C -0.191792 11 H 0.208624 12 H 0.202393 13 C -0.457339 14 H 0.217191 15 H 0.214034 16 H 0.222574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 2 C 0.025400 5 C -0.020731 9 C -0.004668 10 C 0.025400 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129364 2 C 0.010915 3 H 0.033175 4 H 0.035323 5 C 0.098511 6 H 0.012440 7 H -0.019437 8 H -0.041563 9 C -0.129364 10 C 0.010915 11 H 0.033175 12 H 0.035323 13 C 0.098511 14 H 0.012440 15 H -0.019437 16 H -0.041563 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060866 2 C 0.023355 3 H 0.000000 4 H 0.000000 5 C 0.037511 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060866 10 C 0.023355 11 H 0.000000 12 H 0.000000 13 C 0.037511 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1940 ZZ= -36.3210 XY= 0.0009 XZ= -0.5889 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6269 ZZ= 2.5000 XY= 0.0009 XZ= -0.5889 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= 0.6042 ZZZ= 0.0000 XYY= 0.0038 XXY= -7.6811 XXZ= -0.0004 XZZ= -0.0003 YZZ= -1.1672 YYZ= 0.0004 XYZ= -0.9349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1662 YYYY= -258.8000 ZZZZ= -99.8198 XXXY= 0.0681 XXXZ= -38.0119 YYYX= 0.0325 YYYZ= 0.0086 ZZZX= -28.6734 ZZZY= 0.0073 XXYY= -131.7652 XXZZ= -117.7528 YYZZ= -63.0252 XXYZ= 0.0037 YYXZ= -11.5284 ZZXY= 0.0131 N-N= 2.192358950279D+02 E-N=-9.767330904057D+02 KE= 2.312753316829D+02 Exact polarizability: 49.838 0.003 62.047 6.367 -0.002 55.821 Approx polarizability: 36.611 0.004 52.556 4.471 -0.001 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027728 0.000378110 -0.000027562 2 6 -0.000154652 -0.000370234 -0.000099091 3 1 -0.000012423 0.000007870 -0.000029069 4 1 -0.000039652 0.000076291 0.000339964 5 6 -0.000016927 0.000000184 0.000031439 6 1 0.000028294 -0.000063996 -0.000328545 7 1 -0.000009135 0.000001699 0.000039827 8 1 0.000015090 -0.000029872 0.000000445 9 6 0.000027909 0.000378098 0.000027559 10 6 0.000154475 -0.000370308 0.000099094 11 1 0.000012427 0.000007864 0.000029069 12 1 0.000039689 0.000076269 -0.000339966 13 6 0.000016927 0.000000176 -0.000031439 14 1 -0.000028324 -0.000063979 0.000328546 15 1 0.000009136 0.000001694 -0.000039827 16 1 -0.000015104 -0.000029865 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378110 RMS 0.000152239 This type of calculation cannot be archived. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 32 minutes 47.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 17:02:29 2012.