Entering Link 1 = C:\G09W\l1.exe PID= 560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\chair_transitio n_thirdopt_irc_redo.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------------------------- transition_c2h_thirdopt_irc_redo -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 -0.00001 -0.27728 H -1.80394 -0.00002 -1.27947 C -0.97668 1.20626 0.25667 H -0.8219 1.27839 1.31724 H -1.30098 2.1257 -0.19853 C -0.97667 -1.20626 0.2567 H -1.30098 -2.12571 -0.19846 H -0.82186 -1.27834 1.31727 C 1.41253 -0.00001 0.27733 H 1.80309 -0.00002 1.27981 C 0.97677 1.20627 -0.25673 H 0.82231 1.27837 -1.31734 H 1.30078 2.1257 0.19869 C 0.97676 -1.20627 -0.25677 H 1.30078 -2.12571 0.19862 H 0.82227 -1.27832 -1.31737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412645 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821900 1.278386 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976668 -1.206258 0.256703 7 1 0 -1.300982 -2.125713 -0.198456 8 1 0 -0.821857 -1.278339 1.317270 9 6 0 1.412528 -0.000007 0.277326 10 1 0 1.803087 -0.000021 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976763 -1.206268 -0.256765 15 1 0 1.300782 -2.125712 0.198617 16 1 0 0.822266 -1.278324 -1.317368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389338 2.121138 0.000000 4 H 2.127384 3.056412 1.074228 0.000000 5 H 2.130094 2.437230 1.075987 1.801396 0.000000 6 C 1.389336 2.121137 2.412521 2.705948 3.378515 7 H 2.130096 2.437238 3.378518 3.756960 4.251413 8 H 2.127380 3.056411 2.705934 2.556724 3.756952 9 C 2.879094 3.573412 2.676528 2.776397 3.479681 10 H 3.572879 4.422735 3.198283 2.919979 4.042204 11 C 2.676721 3.198981 2.019786 2.391195 2.457004 12 H 2.776867 2.921111 2.391454 3.105550 2.545199 13 H 3.479632 4.042638 2.456729 2.544573 2.631905 14 C 2.676706 3.198947 3.146402 3.447635 4.036521 15 H 3.479624 4.042599 4.036365 4.164731 5.000139 16 H 2.776816 2.921035 3.447747 4.022587 4.165013 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074227 1.801397 0.000000 9 C 2.676514 3.479674 2.776345 0.000000 10 H 3.198250 4.042165 2.919902 1.075881 0.000000 11 C 3.146402 4.036543 3.447585 1.389322 2.121067 12 H 3.447797 4.165099 4.022587 2.127338 3.056374 13 H 4.036343 5.000139 4.164645 2.130093 2.437175 14 C 2.019788 2.457011 2.391195 1.389320 2.121066 15 H 2.456736 2.631890 2.544607 2.130095 2.437183 16 H 2.391455 2.545234 3.105552 2.127334 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.075983 1.801459 0.000000 14 C 2.412541 2.705939 3.378525 0.000000 15 H 3.378528 3.756973 4.251411 1.075983 0.000000 16 H 2.705925 2.556694 3.756964 1.074215 1.801459 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): 4.5904574 4.0350462 2.4719070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7706424550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.619321970 A.U. after 10 cycles Convg = 0.7608D-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=4652396. 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 3.37D+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= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 9.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33725 -0.28104 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57357 0.87994 0.88837 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12111 1.14717 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29566 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41959 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48839 1.61260 1.62725 1.67693 Alpha virt. eigenvalues -- 1.77703 1.95884 2.00074 2.28260 2.30814 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303566 0.407692 0.438445 -0.049695 -0.044480 0.438446 2 H 0.407692 0.468904 -0.042432 0.002276 -0.002382 -0.042433 3 C 0.438445 -0.042432 5.373497 0.397055 0.387646 -0.112793 4 H -0.049695 0.002276 0.397055 0.474433 -0.024083 0.000552 5 H -0.044480 -0.002382 0.387646 -0.024083 0.471749 0.003386 6 C 0.438446 -0.042433 -0.112793 0.000552 0.003386 5.373501 7 H -0.044479 -0.002382 0.003386 -0.000042 -0.000062 0.387646 8 H -0.049695 0.002276 0.000552 0.001854 -0.000042 0.397055 9 C -0.052687 0.000011 -0.055879 -0.006397 0.001085 -0.055881 10 H 0.000011 0.000004 0.000219 0.000402 -0.000017 0.000219 11 C -0.055844 0.000218 0.093263 -0.021077 -0.010551 -0.018445 12 H -0.006384 0.000400 -0.021050 0.000964 -0.000567 0.000462 13 H 0.001084 -0.000016 -0.010568 -0.000568 -0.000292 0.000187 14 C -0.055846 0.000218 -0.018445 0.000462 0.000187 0.093260 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010568 16 H -0.006384 0.000401 0.000462 -0.000005 -0.000011 -0.021050 7 8 9 10 11 12 1 C -0.044479 -0.049695 -0.052687 0.000011 -0.055844 -0.006384 2 H -0.002382 0.002276 0.000011 0.000004 0.000218 0.000400 3 C 0.003386 0.000552 -0.055879 0.000219 0.093263 -0.021050 4 H -0.000042 0.001854 -0.006397 0.000402 -0.021077 0.000964 5 H -0.000062 -0.000042 0.001085 -0.000017 -0.010551 -0.000567 6 C 0.387646 0.397055 -0.055881 0.000219 -0.018445 0.000462 7 H 0.471747 -0.024082 0.001085 -0.000017 0.000187 -0.000011 8 H -0.024082 0.474433 -0.006398 0.000402 0.000462 -0.000005 9 C 0.001085 -0.006398 5.303626 0.407690 0.438447 -0.049697 10 H -0.000017 0.000402 0.407690 0.468958 -0.042448 0.002277 11 C 0.000187 0.000462 0.438447 -0.042448 5.373497 0.397045 12 H -0.000011 -0.000005 -0.049697 0.002277 0.397045 0.474394 13 H 0.000000 -0.000011 -0.044482 -0.002382 0.387648 -0.024071 14 C -0.010551 -0.021077 0.438448 -0.042449 -0.112791 0.000551 15 H -0.000292 -0.000568 -0.044482 -0.002382 0.003386 -0.000042 16 H -0.000567 0.000964 -0.049697 0.002277 0.000551 0.001854 13 14 15 16 1 C 0.001084 -0.055846 0.001084 -0.006384 2 H -0.000016 0.000218 -0.000016 0.000401 3 C -0.010568 -0.018445 0.000187 0.000462 4 H -0.000568 0.000462 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093260 -0.010568 -0.021050 7 H 0.000000 -0.010551 -0.000292 -0.000567 8 H -0.000011 -0.021077 -0.000568 0.000964 9 C -0.044482 0.438448 -0.044482 -0.049697 10 H -0.002382 -0.042449 -0.002382 0.002277 11 C 0.387648 -0.112791 0.003386 0.000551 12 H -0.024071 0.000551 -0.000042 0.001854 13 H 0.471732 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373501 0.387648 0.397045 15 H -0.000062 0.387648 0.471729 -0.024071 16 H -0.000042 0.397045 -0.024071 0.474394 Mulliken atomic charges: 1 1 C -0.224832 2 H 0.207261 3 C -0.433543 4 H 0.223880 5 H 0.218433 6 C -0.433543 7 H 0.218434 8 H 0.223880 9 C -0.224790 10 H 0.207234 11 C -0.433546 12 H 0.223879 13 H 0.218458 14 C -0.433546 15 H 0.218459 16 H 0.223880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017571 3 C 0.008771 6 C 0.008772 9 C -0.017556 11 C 0.008792 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212622 2 H 0.027452 3 C 0.084240 4 H -0.009735 5 H 0.018072 6 C 0.084239 7 H 0.018075 8 H -0.009735 9 C -0.212680 10 H 0.027443 11 C 0.084239 12 H -0.009705 13 H 0.018092 14 C 0.084237 15 H 0.018094 16 H -0.009705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185170 2 H 0.000000 3 C 0.092577 4 H 0.000000 5 H 0.000000 6 C 0.092578 7 H 0.000000 8 H 0.000000 9 C -0.185237 10 H 0.000000 11 C 0.092625 12 H 0.000000 13 H 0.000000 14 C 0.092627 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3837 YY= -35.6400 ZZ= -36.8787 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3275 ZZ= 2.0888 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0050 XZZ= 0.0017 YZZ= 0.0002 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5856 YYYY= -308.2584 ZZZZ= -86.4833 XXXY= 0.0000 XXXZ= 13.2215 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6628 ZZZY= 0.0000 XXYY= -111.4627 XXZZ= -73.4657 YYZZ= -68.8285 XXYZ= 0.0000 YYXZ= 4.0322 ZZXY= 0.0000 N-N= 2.317706424550D+02 E-N=-1.001881664407D+03 KE= 2.312271889044D+02 Exact polarizability: 64.171 0.000 70.928 5.821 0.000 49.756 Approx polarizability: 63.905 0.000 69.175 7.412 0.000 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 0.000162509 0.000000329 -0.000079851 2 1 -0.000072679 -0.000000061 0.000034332 3 6 -0.000050221 -0.000036701 0.000084371 4 1 -0.000059214 -0.000009957 0.000023842 5 1 0.000031594 0.000014836 -0.000014534 6 6 -0.000051379 0.000037048 0.000084899 7 1 0.000032100 -0.000014865 -0.000015281 8 1 -0.000059852 0.000009378 0.000024189 9 6 -0.000152354 0.000000332 0.000109402 10 1 0.000092859 -0.000000062 -0.000041827 11 6 0.000030026 -0.000042211 -0.000076337 12 1 0.000050873 0.000000320 -0.000031206 13 1 -0.000018220 0.000014491 0.000002841 14 6 0.000031181 0.000042547 -0.000076849 15 1 -0.000018706 -0.000014504 0.000003567 16 1 0.000051482 -0.000000920 -0.000031558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162509 RMS 0.000054750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412650 -0.006946 -0.277272 2 1 0 -1.803945 -0.002896 -1.279467 3 6 0 -0.953907 1.209747 0.253461 4 1 0 -0.832447 1.280769 1.320073 5 1 0 -1.301074 2.124582 -0.196332 6 6 0 -0.999447 -1.202774 0.259926 7 1 0 -1.300896 -2.126831 -0.200646 8 1 0 -0.811322 -1.275956 1.314449 9 6 0 1.412523 -0.006946 0.277331 10 1 0 1.803082 -0.002901 1.279819 11 6 0 0.953991 1.209758 -0.253514 12 1 0 0.832834 1.280758 -1.320150 13 1 0 1.300883 2.124583 0.196503 14 6 0 0.999531 -1.202783 -0.259975 15 1 0 1.300666 -2.126828 0.200819 16 1 0 0.811730 -1.275937 -1.314546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.404445 2.131416 0.000000 4 H 2.132219 3.057648 1.075853 0.000000 5 H 2.135981 2.439718 1.076922 1.797531 0.000000 6 C 1.374527 2.111079 2.412960 2.705511 3.372010 7 H 2.124211 2.434751 3.385169 3.760820 4.251415 8 H 2.122630 3.055222 2.706427 2.556818 3.753129 9 C 2.879094 3.573415 2.660996 2.790235 3.483013 10 H 3.572882 4.422736 3.181968 2.931798 4.042400 11 C 2.661188 3.182659 1.974107 2.381718 2.434233 12 H 2.790694 2.932921 2.381960 3.121528 2.555106 13 H 3.482979 4.042847 2.433978 2.554512 2.631445 14 C 2.692386 3.215364 3.146401 3.467092 4.045762 15 H 3.476284 4.042393 4.027233 4.173082 5.000127 16 H 2.762995 2.909230 3.428520 4.022597 4.156667 6 7 8 9 10 6 C 0.000000 7 H 1.075583 0.000000 8 H 1.073669 1.805321 0.000000 9 C 2.692193 3.476351 2.762514 0.000000 10 H 3.214661 4.041972 2.908088 1.075889 0.000000 11 C 3.146403 4.027423 3.428354 1.404428 2.131340 12 H 3.467250 4.173458 4.022579 2.132174 3.057613 13 H 4.045596 5.000151 4.156306 2.135981 2.439666 14 C 2.065481 2.479789 2.400699 1.374512 2.111013 15 H 2.479493 2.632356 2.534689 2.124209 2.434693 16 H 2.400975 2.535347 3.089647 2.122584 3.055181 11 12 13 14 15 11 C 0.000000 12 H 1.075840 0.000000 13 H 1.076919 1.797594 0.000000 14 C 2.412979 2.705500 3.372024 0.000000 15 H 3.385175 3.760831 4.251413 1.075580 0.000000 16 H 2.706420 2.556788 3.753142 1.073657 1.805382 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): 4.5903638 4.0342122 2.4715778 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7694700443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.620547969 A.U. after 10 cycles Convg = 0.7780D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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= 6.81D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 6.11D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 2.15D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103265 -0.003555230 -0.000431766 2 1 -0.000122747 -0.000133286 0.000049274 3 6 0.012633172 0.002302429 -0.001458414 4 1 -0.000458891 0.000056573 -0.000228122 5 1 0.000036471 -0.000178838 0.000152526 6 6 -0.012608593 0.001263847 0.002278006 7 1 -0.000026793 0.000075075 -0.000027187 8 1 0.000433202 0.000168874 -0.000474564 9 6 -0.000093264 -0.003555529 0.000461160 10 1 0.000142823 -0.000133547 -0.000056691 11 6 -0.012653067 0.002297676 0.001465879 12 1 0.000449982 0.000066994 0.000220909 13 1 -0.000022236 -0.000179345 -0.000164411 14 6 0.012588735 0.001269820 -0.002268387 15 1 0.000039170 0.000075736 0.000015395 16 1 -0.000441229 0.000158753 0.000466392 ------------------------------------------------------------------- Cartesian Forces: Max 0.012653067 RMS 0.003799284 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.31430 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412472 -0.013460 -0.277824 2 1 0 -1.806207 -0.005555 -1.278981 3 6 0 -0.931091 1.213568 0.250202 4 1 0 -0.840969 1.282614 1.321258 5 1 0 -1.301240 2.123256 -0.193764 6 6 0 -1.022341 -1.200058 0.263401 7 1 0 -1.303050 -2.127760 -0.201769 8 1 0 -0.800567 -1.273152 1.310495 9 6 0 1.412374 -0.013462 0.277886 10 1 0 1.805745 -0.005564 1.279189 11 6 0 0.931144 1.213571 -0.250243 12 1 0 0.841180 1.282617 -1.321308 13 1 0 1.301223 2.123253 0.193803 14 6 0 1.022394 -1.200059 -0.263436 15 1 0 1.302981 -2.127754 0.201811 16 1 0 0.800813 -1.273148 -1.310576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.419907 2.142542 0.000000 4 H 2.136232 3.058154 1.077056 0.000000 5 H 2.141260 2.442237 1.077798 1.792713 0.000000 6 C 1.361302 2.102434 2.415387 2.704740 3.366185 7 H 2.118495 2.432551 3.392212 3.763480 4.251024 8 H 2.117547 3.053440 2.706479 2.556108 3.748207 9 C 2.878987 3.575354 2.645411 2.801070 3.485931 10 H 3.575091 4.426107 3.167865 2.943853 4.044109 11 C 2.645543 3.168226 1.928306 2.369550 2.411276 12 H 2.801361 2.944459 2.369675 3.132536 2.562809 13 H 3.485988 4.044383 2.411210 2.562580 2.631164 14 C 2.708653 3.234062 3.147305 3.485262 4.055682 15 H 3.474762 4.045185 4.019683 4.180945 5.000953 16 H 2.748094 2.899024 3.408707 4.019195 4.147464 6 7 8 9 10 6 C 0.000000 7 H 1.075087 0.000000 8 H 1.072814 1.808255 0.000000 9 C 2.708516 3.474745 2.747764 0.000000 10 H 3.233684 4.044942 2.898383 1.075830 0.000000 11 C 3.147307 4.019759 3.408595 1.419899 2.142517 12 H 3.485354 4.181119 4.019164 2.136236 3.058166 13 H 4.055637 5.000982 4.147299 2.141255 2.442225 14 C 2.111515 2.504420 2.409521 1.361296 2.102415 15 H 2.504303 2.637095 2.526745 2.118487 2.432531 16 H 2.409696 2.527063 3.071552 2.117553 3.053448 11 12 13 14 15 11 C 0.000000 12 H 1.077052 0.000000 13 H 1.077802 1.792726 0.000000 14 C 2.415391 2.704739 3.366187 0.000000 15 H 3.392208 3.763480 4.251015 1.075082 0.000000 16 H 2.706486 2.556107 3.748214 1.072820 1.808269 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): 4.5881452 4.0315404 2.4697639 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7511238783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.623968028 A.U. after 10 cycles Convg = 0.7747D-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=4652396. 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= 7.73D-01 2.17D-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. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.34D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001814 -0.005627727 -0.000717932 2 1 -0.000163734 -0.000212781 0.000034818 3 6 0.022857515 0.003802187 -0.003317194 4 1 -0.000534679 0.000131170 -0.000230007 5 1 0.000086165 -0.000247726 0.000247402 6 6 -0.022727048 0.001875819 0.003953211 7 1 -0.000349828 0.000023186 0.000007869 8 1 0.000826540 0.000257384 -0.000663715 9 6 0.000012211 -0.005629084 0.000712250 10 1 0.000171740 -0.000212624 -0.000038721 11 6 -0.022864855 0.003801111 0.003327031 12 1 0.000530064 0.000129888 0.000228023 13 1 -0.000085691 -0.000250229 -0.000250485 14 6 0.022717078 0.001880054 -0.003951204 15 1 0.000352435 0.000020951 -0.000008740 16 1 -0.000829727 0.000258421 0.000667394 ------------------------------------------------------------------- Cartesian Forces: Max 0.022864855 RMS 0.006824069 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412401 -0.019038 -0.278527 2 1 0 -1.808684 -0.007707 -1.278590 3 6 0 -0.908040 1.217233 0.246562 4 1 0 -0.846280 1.284256 1.320971 5 1 0 -1.300097 2.121725 -0.191426 6 6 0 -1.045313 -1.198122 0.267111 7 1 0 -1.308897 -2.128592 -0.201639 8 1 0 -0.790342 -1.270523 1.305936 9 6 0 1.412314 -0.019041 0.278584 10 1 0 1.808297 -0.007717 1.278768 11 6 0 0.908085 1.217233 -0.246598 12 1 0 0.846450 1.284247 -1.321014 13 1 0 1.300091 2.121719 0.191448 14 6 0 1.045360 -1.198122 -0.267140 15 1 0 1.308844 -2.128590 0.201665 16 1 0 0.790554 -1.270512 -1.306010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.434735 2.153538 0.000000 4 H 2.139501 3.058286 1.078268 0.000000 5 H 2.145475 2.444394 1.078725 1.787358 0.000000 6 C 1.350079 2.094998 2.419340 2.704153 3.361035 7 H 2.113490 2.430589 3.399428 3.765620 4.250338 8 H 2.112746 3.051475 2.706484 2.555436 3.742898 9 C 2.879130 3.577674 2.629343 2.808275 3.487258 10 H 3.577456 4.429744 3.153480 2.952585 4.044515 11 C 2.629456 3.153778 1.881891 2.353627 2.386884 12 H 2.808512 2.953080 2.353725 3.137742 2.566126 13 H 3.487310 4.044743 2.386834 2.565946 2.628226 14 C 2.725978 3.253565 3.148587 3.501800 4.065499 15 H 3.476488 4.050714 4.013866 4.188667 5.002626 16 H 2.734029 2.889891 3.388890 4.013365 4.137679 6 7 8 9 10 6 C 0.000000 7 H 1.074698 0.000000 8 H 1.072106 1.810515 0.000000 9 C 2.725857 3.476465 2.733744 0.000000 10 H 3.253245 4.050508 2.889350 1.075778 0.000000 11 C 3.148587 4.013923 3.388797 1.434726 2.153515 12 H 3.501866 4.188793 4.013328 2.139504 3.058298 13 H 4.065463 5.002647 4.137548 2.145470 2.444389 14 C 2.157855 2.532309 2.418598 1.350074 2.094987 15 H 2.532214 2.648627 2.522356 2.113485 2.430577 16 H 2.418751 2.522624 3.053113 2.112748 3.051480 11 12 13 14 15 11 C 0.000000 12 H 1.078267 0.000000 13 H 1.078725 1.787370 0.000000 14 C 2.419340 2.704139 3.361032 0.000000 15 H 3.399424 3.765609 4.250330 1.074697 0.000000 16 H 2.706482 2.555414 3.742892 1.072108 1.810527 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): 4.5848225 4.0273785 2.4668583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.7278852868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.628959394 A.U. after 11 cycles Convg = 0.3461D-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=4652396. 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 2.91D+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. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.44D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101422 -0.006007314 -0.001186333 2 1 -0.000313785 -0.000202233 0.000057729 3 6 0.029326972 0.004484987 -0.004747933 4 1 -0.000358549 0.000147805 -0.000299275 5 1 0.000287209 -0.000271757 0.000263144 6 6 -0.029273328 0.001588565 0.005352515 7 1 -0.000880699 -0.000032446 0.000126092 8 1 0.000917107 0.000293931 -0.000775888 9 6 -0.000088071 -0.006008559 0.001180151 10 1 0.000320161 -0.000202482 -0.000060364 11 6 -0.029335285 0.004482160 0.004753223 12 1 0.000354814 0.000146870 0.000299611 13 1 -0.000286027 -0.000272019 -0.000264706 14 6 0.029266405 0.001590572 -0.005347520 15 1 0.000881530 -0.000032769 -0.000127240 16 1 -0.000919877 0.000294688 0.000776793 ------------------------------------------------------------------- Cartesian Forces: Max 0.029335285 RMS 0.008735226 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 = 0.94272 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412247 -0.023511 -0.279481 2 1 0 -1.812132 -0.009091 -1.278017 3 6 0 -0.885000 1.220552 0.242598 4 1 0 -0.848340 1.285557 1.319444 5 1 0 -1.296846 2.120173 -0.189517 6 6 0 -1.068465 -1.196957 0.271171 7 1 0 -1.319294 -2.129406 -0.200026 8 1 0 -0.781901 -1.268204 1.301213 9 6 0 1.412170 -0.023515 0.279533 10 1 0 1.811796 -0.009104 1.278175 11 6 0 0.885038 1.220550 -0.242631 12 1 0 0.848479 1.285539 -1.319480 13 1 0 1.296849 2.120167 0.189527 14 6 0 1.068508 -1.196955 -0.271197 15 1 0 1.319246 -2.129405 0.200043 16 1 0 0.782091 -1.268188 -1.301283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.448533 2.164224 0.000000 4 H 2.142011 3.058074 1.079429 0.000000 5 H 2.148672 2.446246 1.079657 1.781771 0.000000 6 C 1.341037 2.089030 2.424629 2.703740 3.356746 7 H 2.109442 2.429133 3.406867 3.767301 4.249651 8 H 2.108362 3.049454 2.706511 2.554690 3.737452 9 C 2.879206 3.580823 2.612672 2.811581 3.486284 10 H 3.580635 4.434745 3.139614 2.958744 4.043710 11 C 2.612770 3.139868 1.835343 2.334289 2.360669 12 H 2.811778 2.959162 2.334366 3.137374 2.564342 13 H 3.486334 4.043908 2.360633 2.564199 2.621245 14 C 2.744300 3.274567 3.150320 3.516718 4.074912 15 H 3.482210 4.060285 4.010327 4.196838 5.005458 16 H 2.721841 2.883722 3.369953 4.006011 4.127831 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.071533 1.812230 0.000000 9 C 2.744192 3.482190 2.721586 0.000000 10 H 3.274287 4.060108 2.883249 1.075729 0.000000 11 C 3.150319 4.010374 3.369873 1.448524 2.164204 12 H 3.516765 4.196935 4.005968 2.142012 3.058086 13 H 4.074885 5.005479 4.127724 2.148668 2.446246 14 C 2.204726 2.564396 2.429313 1.341033 2.089023 15 H 2.564310 2.668698 2.523701 2.109438 2.429125 16 H 2.429453 2.523942 3.036291 2.108362 3.049457 11 12 13 14 15 11 C 0.000000 12 H 1.079428 0.000000 13 H 1.079657 1.781781 0.000000 14 C 2.424625 2.703718 3.356741 0.000000 15 H 3.406860 3.767283 4.249645 1.074430 0.000000 16 H 2.706503 2.554655 3.737438 1.071535 1.812239 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): 4.5806303 4.0210912 2.4628205 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6941042316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.634823802 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=4652396. 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. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.48D-08. Inverted reduced A of dimension 318 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 0.000274465 -0.005136634 -0.001608895 2 1 -0.000461104 -0.000111655 0.000086048 3 6 0.031983381 0.004338382 -0.005668637 4 1 -0.000005200 0.000123325 -0.000398654 5 1 0.000570636 -0.000261470 0.000220798 6 6 -0.032463653 0.000857245 0.006285171 7 1 -0.001563067 -0.000067518 0.000310815 8 1 0.000769921 0.000260036 -0.000795225 9 6 -0.000262089 -0.005137969 0.001602991 10 1 0.000466248 -0.000111950 -0.000088165 11 6 -0.031990999 0.004335736 0.005673279 12 1 0.000002052 0.000122572 0.000398999 13 1 -0.000569881 -0.000261672 -0.000222038 14 6 0.032457919 0.000858720 -0.006280713 15 1 0.001563501 -0.000067732 -0.000311622 16 1 -0.000772129 0.000260585 0.000795848 ------------------------------------------------------------------- Cartesian Forces: Max 0.032463653 RMS 0.009578186 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 = 1.25690 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411970 -0.026857 -0.280653 2 1 0 -1.816558 -0.009458 -1.277210 3 6 0 -0.862307 1.223385 0.238379 4 1 0 -0.847087 1.286453 1.316887 5 1 0 -1.291249 2.118735 -0.188135 6 6 0 -1.091861 -1.196450 0.275565 7 1 0 -1.335170 -2.130148 -0.196729 8 1 0 -0.775842 -1.266467 1.296585 9 6 0 1.411902 -0.026862 0.280701 10 1 0 1.816261 -0.009473 1.277352 11 6 0 0.862340 1.223382 -0.238409 12 1 0 0.847202 1.286430 -1.316919 13 1 0 1.291258 2.118729 0.188136 14 6 0 1.091900 -1.196447 -0.275588 15 1 0 1.335126 -2.130149 0.196740 16 1 0 0.776014 -1.266447 -1.296653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.461037 2.174283 0.000000 4 H 2.143831 3.057548 1.080458 0.000000 5 H 2.150977 2.447701 1.080536 1.776250 0.000000 6 C 1.334090 2.084525 2.430983 2.703530 3.353390 7 H 2.106365 2.428271 3.414543 3.768610 4.249119 8 H 2.104513 3.047554 2.706777 2.553995 3.732243 9 C 2.879127 3.584737 2.595561 2.810962 3.482876 10 H 3.584573 4.441076 3.126361 2.962163 4.041478 11 C 2.595644 3.126579 1.789338 2.311939 2.332838 12 H 2.811126 2.962519 2.312000 3.131701 2.557315 13 H 3.482922 4.041650 2.332810 2.557202 2.609774 14 C 2.763573 3.297168 3.152566 3.529935 4.083807 15 H 3.492603 4.074674 4.009567 4.205942 5.009889 16 H 2.712216 2.881290 3.352564 3.997793 4.118477 6 7 8 9 10 6 C 0.000000 7 H 1.074269 0.000000 8 H 1.071099 1.813499 0.000000 9 C 2.763475 3.492586 2.711985 0.000000 10 H 3.296918 4.074518 2.880869 1.075696 0.000000 11 C 3.152563 4.009607 3.352491 1.461028 2.174265 12 H 3.529967 4.206017 3.997744 2.143831 3.057561 13 H 4.083786 5.009910 4.118387 2.150973 2.447706 14 C 2.252240 2.601670 2.442354 1.334087 2.084521 15 H 2.601590 2.699129 2.532151 2.106361 2.428266 16 H 2.442485 2.532373 3.022110 2.104512 3.047556 11 12 13 14 15 11 C 0.000000 12 H 1.080457 0.000000 13 H 1.080536 1.776259 0.000000 14 C 2.430977 2.703502 3.353382 0.000000 15 H 3.414535 3.768586 4.249113 1.074268 0.000000 16 H 2.706766 2.553950 3.732223 1.071101 1.813508 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): 4.5760516 4.0119442 2.4575762 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.6475581526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.640973490 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=4652396. 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. 27 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= 2.84D-14 2.49D-08. Inverted reduced A of dimension 318 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 0.000476452 -0.003718910 -0.001867100 2 1 -0.000579184 0.000025799 0.000118546 3 6 0.031384663 0.003589255 -0.005995823 4 1 0.000368727 0.000074413 -0.000465120 5 1 0.000840130 -0.000223536 0.000152440 6 6 -0.033130505 0.000158707 0.006713845 7 1 -0.002273369 -0.000072040 0.000511048 8 1 0.000467710 0.000168056 -0.000740786 9 6 -0.000465277 -0.003720196 0.001861623 10 1 0.000583406 0.000025503 -0.000120285 11 6 -0.031391550 0.003586822 0.005999997 12 1 -0.000371378 0.000073802 0.000465421 13 1 -0.000839655 -0.000223677 -0.000153445 14 6 0.033125707 0.000159750 -0.006710062 15 1 0.002273641 -0.000072208 -0.000511588 16 1 -0.000469519 0.000168461 0.000741289 ------------------------------------------------------------------- Cartesian Forces: Max 0.033130505 RMS 0.009578328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 = 1.57107 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411563 -0.029163 -0.281986 2 1 0 -1.821946 -0.008609 -1.276098 3 6 0 -0.840444 1.225614 0.234053 4 1 0 -0.842894 1.286869 1.313634 5 1 0 -1.283495 2.117496 -0.187250 6 6 0 -1.115652 -1.196406 0.280246 7 1 0 -1.357283 -2.130653 -0.191660 8 1 0 -0.772628 -1.265584 1.292249 9 6 0 1.411502 -0.029169 0.282030 10 1 0 1.821682 -0.008627 1.276227 11 6 0 0.840473 1.225609 -0.234080 12 1 0 0.842988 1.286841 -1.313661 13 1 0 1.283507 2.117489 0.187244 14 6 0 1.115688 -1.196402 -0.280266 15 1 0 1.357240 -2.130655 0.191667 16 1 0 0.772786 -1.265560 -1.292315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472052 2.183393 0.000000 4 H 2.145071 3.056716 1.081320 0.000000 5 H 2.152561 2.448640 1.081315 1.771079 0.000000 6 C 1.328956 2.081326 2.438043 2.703505 3.350920 7 H 2.104130 2.427959 3.422408 3.769610 4.248791 8 H 2.101235 3.045892 2.707479 2.553509 3.727617 9 C 2.878856 3.589341 2.578381 2.806860 3.477269 10 H 3.589196 4.448639 3.113904 2.963052 4.037857 11 C 2.578452 3.114092 1.744888 2.287553 2.304104 12 H 2.806995 2.963355 2.287600 3.121679 2.545726 13 H 3.477311 4.038006 2.304084 2.545636 2.594175 14 C 2.783783 3.321479 3.155493 3.541637 4.092267 15 H 3.508117 4.094464 4.012001 4.216499 5.016357 16 H 2.705702 2.883197 3.337404 3.989522 4.110295 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.070794 1.814429 0.000000 9 C 2.783694 3.508103 2.705493 0.000000 10 H 3.321254 4.094326 2.882819 1.075684 0.000000 11 C 3.155489 4.012035 3.337337 1.472044 2.183378 12 H 3.541656 4.216556 3.989469 2.145069 3.056730 13 H 4.092250 5.016377 4.110220 2.152558 2.448649 14 C 2.300663 2.645044 2.458318 1.328953 2.081324 15 H 2.644969 2.741454 2.548719 2.104127 2.427958 16 H 2.458441 2.548925 3.011358 2.101234 3.045894 11 12 13 14 15 11 C 0.000000 12 H 1.081319 0.000000 13 H 1.081315 1.771087 0.000000 14 C 2.438035 2.703473 3.350910 0.000000 15 H 3.422399 3.769582 4.248785 1.074196 0.000000 16 H 2.707465 2.553456 3.727593 1.070797 1.814436 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): 4.5717438 3.9987522 2.4509349 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.5834814666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.646978753 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=4652396. 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.27D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612477 -0.002293715 -0.001921544 2 1 -0.000655564 0.000173854 0.000152985 3 6 0.028256577 0.002522086 -0.005698874 4 1 0.000640766 0.000012810 -0.000471227 5 1 0.001004893 -0.000173654 0.000090415 6 6 -0.032144959 -0.000248828 0.006676297 7 1 -0.002896946 -0.000033144 0.000684429 8 1 0.000103680 0.000042260 -0.000639496 9 6 -0.000602621 -0.002294850 0.001916576 10 1 0.000659044 0.000173592 -0.000154436 11 6 -0.028262671 0.002519927 0.005702643 12 1 -0.000642955 0.000012317 0.000471469 13 1 -0.001004629 -0.000173752 -0.000091227 14 6 0.032140928 -0.000248179 -0.006673189 15 1 0.002897157 -0.000033281 -0.000684769 16 1 -0.000105177 0.000042557 0.000639949 ------------------------------------------------------------------- Cartesian Forces: Max 0.032144959 RMS 0.008981490 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88521 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411085 -0.030568 -0.283407 2 1 0 -1.828277 -0.006418 -1.274609 3 6 0 -0.820063 1.227145 0.229859 4 1 0 -0.836519 1.286699 1.310098 5 1 0 -1.274216 2.116463 -0.186701 6 6 0 -1.140095 -1.196597 0.285157 7 1 0 -1.386222 -2.130633 -0.184833 8 1 0 -0.772626 -1.265792 1.288340 9 6 0 1.411032 -0.030575 0.283448 10 1 0 1.828044 -0.006438 1.274727 11 6 0 0.820087 1.227138 -0.229884 12 1 0 0.836595 1.286666 -1.310122 13 1 0 1.274231 2.116456 0.186689 14 6 0 1.140128 -1.196593 -0.285174 15 1 0 1.386181 -2.130636 0.184838 16 1 0 0.772771 -1.265767 -1.288403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481415 2.191254 0.000000 4 H 2.145828 3.055560 1.082004 0.000000 5 H 2.153562 2.448908 1.081972 1.766492 0.000000 6 C 1.325263 2.079180 2.445404 2.703594 3.349179 7 H 2.102523 2.428027 3.430331 3.770298 4.248573 8 H 2.098523 3.044525 2.708758 2.553383 3.723841 9 C 2.878484 3.594614 2.561741 2.800126 3.470068 10 H 3.594485 4.457331 3.102571 2.961984 4.033174 11 C 2.561800 3.102732 1.703366 2.262617 2.275713 12 H 2.800235 2.962241 2.262654 3.108836 2.531040 13 H 3.470104 4.033304 2.275699 2.530970 2.575656 14 C 2.805050 3.347675 3.159448 3.552290 4.100621 15 H 3.529056 4.120077 4.017989 4.229040 5.025296 16 H 2.702769 2.889914 3.325184 3.982097 4.104069 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 H 1.070607 1.815127 0.000000 9 C 2.804970 3.529045 2.702578 0.000000 10 H 3.347473 4.119954 2.889574 1.075693 0.000000 11 C 3.159442 4.018016 3.325123 1.481407 2.191241 12 H 3.552297 4.229081 3.982040 2.145826 3.055574 13 H 4.100607 5.025316 4.104005 2.153560 2.448921 14 C 2.350466 2.695356 2.477774 1.325261 2.079180 15 H 2.695285 2.796941 2.574125 2.102521 2.428027 16 H 2.477888 2.574318 3.004639 2.098521 3.044527 11 12 13 14 15 11 C 0.000000 12 H 1.082004 0.000000 13 H 1.081972 1.766499 0.000000 14 C 2.445394 2.703558 3.349168 0.000000 15 H 3.430321 3.770266 4.248567 1.074193 0.000000 16 H 2.708741 2.553324 3.723813 1.070609 1.815133 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): 4.5684247 3.9797685 2.4425146 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.4904350469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.652551163 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=4652396. 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= 2.43D-14 2.65D-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 0.000566524 -0.001137669 -0.001791567 2 1 -0.000688276 0.000302763 0.000183834 3 6 0.023353874 0.001383947 -0.004837337 4 1 0.000752168 -0.000054096 -0.000415271 5 1 0.001015058 -0.000128701 0.000057013 6 6 -0.030179354 -0.000327783 0.006265624 7 1 -0.003349298 0.000053363 0.000803651 8 1 -0.000252626 -0.000090316 -0.000517947 9 6 -0.000558072 -0.001138583 0.001787170 10 1 0.000691130 0.000302558 -0.000185057 11 6 -0.023359120 0.001382123 0.004840685 12 1 -0.000753923 -0.000054483 0.000415464 13 1 -0.001014944 -0.000128765 -0.000057649 14 6 0.030175983 -0.000327501 -0.006263134 15 1 0.003349495 0.000053252 -0.000803853 16 1 0.000251382 -0.000090109 0.000518374 ------------------------------------------------------------------- Cartesian Forces: Max 0.030179354 RMS 0.008011219 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19930 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410709 -0.031227 -0.284838 2 1 0 -1.835530 -0.002838 -1.272706 3 6 0 -0.801996 1.227907 0.226112 4 1 0 -0.829010 1.285791 1.306745 5 1 0 -1.264451 2.115568 -0.186195 6 6 0 -1.165496 -1.196803 0.290230 7 1 0 -1.422326 -2.129698 -0.176386 8 1 0 -0.776179 -1.267277 1.284954 9 6 0 1.410662 -0.031234 0.284875 10 1 0 1.835324 -0.002860 1.272813 11 6 0 0.802016 1.227899 -0.226134 12 1 0 0.829069 1.285755 -1.306766 13 1 0 1.264466 2.115561 0.186177 14 6 0 1.165526 -1.196799 -0.290246 15 1 0 1.422287 -2.129702 0.176389 16 1 0 0.776312 -1.267250 -1.285013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488967 2.197586 0.000000 4 H 2.146170 3.054049 1.082518 0.000000 5 H 2.154031 2.448323 1.082499 1.762671 0.000000 6 C 1.322649 2.077804 2.452644 2.703664 3.347921 7 H 2.101304 2.428207 3.438070 3.770579 4.248212 8 H 2.096353 3.043461 2.710675 2.553708 3.721066 9 C 2.878317 3.600644 2.546517 2.791936 3.462210 10 H 3.600530 4.467084 3.092867 2.959805 4.028033 11 C 2.546566 3.093005 1.666548 2.239043 2.249408 12 H 2.792022 2.960021 2.239071 3.095103 2.515372 13 H 3.462241 4.028143 2.249397 2.515319 2.556184 14 C 2.827645 3.375961 3.164960 3.562556 4.109427 15 H 3.555587 4.151723 4.027834 4.244012 5.037097 16 H 2.703917 2.901828 3.316680 3.976466 4.100679 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070518 1.815706 0.000000 9 C 2.827574 3.555578 2.703744 0.000000 10 H 3.375780 4.151614 2.901525 1.075715 0.000000 11 C 3.164952 4.027857 3.316624 1.488959 2.197576 12 H 3.562553 4.244038 3.976407 2.146168 3.054064 13 H 4.109416 5.037114 4.100626 2.154030 2.448339 14 C 2.402211 2.753224 2.501288 1.322647 2.077804 15 H 2.753159 2.866404 2.608821 2.101302 2.428210 16 H 2.501394 2.609000 3.002492 2.096350 3.043463 11 12 13 14 15 11 C 0.000000 12 H 1.082518 0.000000 13 H 1.082499 1.762676 0.000000 14 C 2.452633 2.703626 3.347909 0.000000 15 H 3.438059 3.770545 4.248207 1.074236 0.000000 16 H 2.710656 2.553643 3.721035 1.070521 1.815711 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): 4.5667821 3.9527600 2.4317303 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.3476559922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.657525894 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.72D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242538 -0.000337212 -0.001526402 2 1 -0.000682042 0.000392954 0.000203707 3 6 0.017536507 0.000362919 -0.003585134 4 1 0.000708188 -0.000120665 -0.000313619 5 1 0.000874751 -0.000098216 0.000060051 6 6 -0.027690311 -0.000171773 0.005592391 7 1 -0.003578013 0.000178953 0.000856511 8 1 -0.000559342 -0.000205678 -0.000394761 9 6 -0.000235542 -0.000337874 0.001522618 10 1 0.000684356 0.000392820 -0.000204743 11 6 -0.017540867 0.000361476 0.003588021 12 1 -0.000709542 -0.000120949 0.000313777 13 1 -0.000874734 -0.000098256 -0.000060520 14 6 0.027687526 -0.000171817 -0.005590436 15 1 0.003578220 0.000178871 -0.000856628 16 1 0.000558308 -0.000205555 0.000395169 ------------------------------------------------------------------- Cartesian Forces: Max 0.027690311 RMS 0.006883559 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51329 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410757 -0.031292 -0.286189 2 1 0 -1.843638 0.002050 -1.270426 3 6 0 -0.787146 1.227874 0.223162 4 1 0 -0.821538 1.283969 1.304042 5 1 0 -1.255481 2.114698 -0.185340 6 6 0 -1.192038 -1.196839 0.295362 7 1 0 -1.465276 -2.127432 -0.166656 8 1 0 -0.783601 -1.270110 1.282180 9 6 0 1.410717 -0.031301 0.286223 10 1 0 1.843457 0.002027 1.270522 11 6 0 0.787162 1.227864 -0.223182 12 1 0 0.821583 1.283931 -1.304061 13 1 0 1.255497 2.114691 0.185317 14 6 0 1.192066 -1.196835 -0.295376 15 1 0 1.465239 -2.127438 0.166659 16 1 0 0.783722 -1.270082 -1.282237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.494600 2.202187 0.000000 4 H 2.146143 3.052194 1.082880 0.000000 5 H 2.153963 2.446757 1.082899 1.759737 0.000000 6 C 1.320811 2.076924 2.459346 2.703538 3.346846 7 H 2.100253 2.428201 3.445271 3.770280 4.247356 8 H 2.094703 3.042675 2.713200 2.554455 3.719303 9 C 2.878953 3.607643 2.533791 2.783676 3.454894 10 H 3.607544 4.477844 3.085406 2.957481 4.023224 11 C 2.533829 3.085522 1.636358 2.218890 2.227172 12 H 2.783742 2.957660 2.218910 3.082539 2.501182 13 H 3.454920 4.023316 2.227165 2.501142 2.538188 14 C 2.851887 3.406398 3.172597 3.573112 4.119326 15 H 3.587514 4.189105 4.041602 4.261536 5.051925 16 H 2.709696 2.919158 3.312648 3.973522 4.101009 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070514 1.816262 0.000000 9 C 2.851823 3.587506 2.709541 0.000000 10 H 3.406236 4.189008 2.918887 1.075742 0.000000 11 C 3.172587 4.041619 3.312595 1.494594 2.202178 12 H 3.573101 4.261550 3.973461 2.146139 3.052210 13 H 4.119316 5.051939 4.100964 2.153962 2.446777 14 C 2.456201 2.818518 2.529291 1.320809 2.076925 15 H 2.818457 2.949409 2.652674 2.100252 2.428206 16 H 2.529390 2.652840 3.005451 2.094700 3.042676 11 12 13 14 15 11 C 0.000000 12 H 1.082880 0.000000 13 H 1.082899 1.759742 0.000000 14 C 2.459335 2.703498 3.346833 0.000000 15 H 3.445260 3.770245 4.247352 1.074301 0.000000 16 H 2.713180 2.554387 3.719271 1.070516 1.816266 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): 4.5673814 3.9156149 2.4179542 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 231.1283200681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.661857189 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-14 2.55D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381064 0.000129451 -0.001186954 2 1 -0.000646508 0.000436164 0.000206454 3 6 0.011845713 -0.000417850 -0.002228325 4 1 0.000564695 -0.000180367 -0.000195056 5 1 0.000641977 -0.000082308 0.000092976 6 6 -0.024987416 0.000081423 0.004768408 7 1 -0.003566042 0.000320247 0.000843342 8 1 -0.000794487 -0.000285738 -0.000280975 9 6 0.000386615 0.000129034 0.001183788 10 1 0.000648348 0.000436101 -0.000207332 11 6 -0.011849184 -0.000418892 0.002230721 12 1 -0.000565692 -0.000180549 0.000195190 13 1 -0.000642014 -0.000082333 -0.000093288 14 6 0.024985160 0.000081110 -0.004766893 15 1 0.003566268 0.000320201 -0.000843418 16 1 0.000793630 -0.000285693 0.000281360 ------------------------------------------------------------------- Cartesian Forces: Max 0.024987416 RMS 0.005809192 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82717 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411665 -0.030923 -0.287363 2 1 0 -1.852432 0.007989 -1.267915 3 6 0 -0.776059 1.227088 0.221254 4 1 0 -0.815063 1.281111 1.302324 5 1 0 -1.248396 2.113755 -0.183746 6 6 0 -1.219579 -1.196586 0.300385 7 1 0 -1.513565 -2.123568 -0.156255 8 1 0 -0.794992 -1.274156 1.280100 9 6 0 1.411630 -0.030932 0.287393 10 1 0 1.852274 0.007965 1.268001 11 6 0 0.776071 1.227077 -0.221271 12 1 0 0.815097 1.281071 -1.302341 13 1 0 1.248411 2.113748 0.183720 14 6 0 1.219605 -1.196582 -0.300397 15 1 0 1.513532 -2.123575 0.156257 16 1 0 0.795102 -1.274128 -1.280153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498425 2.205086 0.000000 4 H 2.145803 3.050099 1.083122 0.000000 5 H 2.153378 2.444286 1.083193 1.757691 0.000000 6 C 1.319513 2.076311 2.465191 2.703054 3.345680 7 H 2.099223 2.427788 3.451568 3.769243 4.245701 8 H 2.093527 3.042114 2.716199 2.555443 3.718382 9 C 2.881204 3.615881 2.524474 2.776635 3.449260 10 H 3.615794 4.489512 3.080597 2.955802 4.019463 11 C 2.524505 3.080693 1.613982 2.203626 2.210447 12 H 2.776684 2.955949 2.203641 3.072735 2.490506 13 H 3.449280 4.019539 2.210442 2.490478 2.523703 14 C 2.877935 3.438676 3.182604 3.584348 4.130735 15 H 3.623916 4.231022 4.058743 4.281088 5.069400 16 H 2.720480 2.941668 3.313435 3.973797 4.105575 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070577 1.816855 0.000000 9 C 2.877878 3.623908 2.720341 0.000000 10 H 3.438533 4.230935 2.941428 1.075766 0.000000 11 C 3.182592 4.058754 3.313386 1.498419 2.205080 12 H 3.584330 4.281092 3.973736 2.145800 3.050114 13 H 4.130726 5.069412 4.105538 2.153379 2.444307 14 C 2.512082 2.889688 2.561755 1.319511 2.076313 15 H 2.889633 3.043185 2.704407 2.099223 2.427794 16 H 2.561846 2.704559 3.013850 2.093524 3.042115 11 12 13 14 15 11 C 0.000000 12 H 1.083121 0.000000 13 H 1.083193 1.757695 0.000000 14 C 2.465179 2.703014 3.345666 0.000000 15 H 3.451557 3.769209 4.245698 1.074357 0.000000 16 H 2.716178 2.555373 3.718348 1.070578 1.816859 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): 4.5705238 3.8676315 2.4009033 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.8130283655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.665599822 A.U. after 11 cycles Convg = 0.1817D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.30D-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 -0.001200178 0.000349349 -0.000837081 2 1 -0.000594826 0.000437250 0.000191060 3 6 0.007270961 -0.000920869 -0.001071525 4 1 0.000400646 -0.000226097 -0.000090995 5 1 0.000405718 -0.000074634 0.000139078 6 6 -0.022295835 0.000316697 0.003906502 7 1 -0.003345118 0.000441199 0.000774695 8 1 -0.000949297 -0.000322137 -0.000183861 9 6 0.001204398 0.000349132 0.000834490 10 1 0.000596263 0.000437246 -0.000191798 11 6 -0.007273604 -0.000921529 0.001073438 12 1 -0.000401349 -0.000226180 0.000091111 13 1 -0.000405778 -0.000074653 -0.000139251 14 6 0.022294051 0.000316194 -0.003905326 15 1 0.003345359 0.000441196 -0.000774755 16 1 0.000948590 -0.000322164 0.000184217 ------------------------------------------------------------------- Cartesian Forces: Max 0.022295835 RMS 0.004931141 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 = 3.14104 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413816 -0.030262 -0.288285 2 1 0 -1.861684 0.014611 -1.265384 3 6 0 -0.768452 1.225665 0.220388 4 1 0 -0.809913 1.277228 1.301649 5 1 0 -1.243496 2.112719 -0.181172 6 6 0 -1.247719 -1.196009 0.305107 7 1 0 -1.564721 -2.118155 -0.145938 8 1 0 -0.810056 -1.279054 1.278731 9 6 0 1.413786 -0.030272 0.288311 10 1 0 1.861547 0.014587 1.265460 11 6 0 0.768461 1.225654 -0.220403 12 1 0 0.809937 1.277187 -1.301664 13 1 0 1.243510 2.112711 0.181144 14 6 0 1.247742 -1.196006 -0.305117 15 1 0 1.564692 -2.118163 0.145940 16 1 0 0.810156 -1.279026 -1.278780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500865 2.206655 0.000000 4 H 2.145255 3.047963 1.083283 0.000000 5 H 2.152406 2.441255 1.083413 1.756359 0.000000 6 C 1.318585 2.075812 2.470097 2.702161 3.344274 7 H 2.098173 2.426940 3.456786 3.767475 4.243197 8 H 2.092736 3.041712 2.719455 2.556385 3.717971 9 C 2.885792 3.625560 2.518760 2.771506 3.445863 10 H 3.625484 4.501957 3.078275 2.955041 4.016988 11 C 2.518783 3.078355 1.598874 2.193300 2.199181 12 H 2.771542 2.955160 2.193310 3.066130 2.483990 13 H 3.445879 4.017051 2.199178 2.483970 2.513259 14 C 2.905707 3.472209 3.194633 3.596182 4.143584 15 H 3.663249 4.275583 4.078025 4.301522 5.088544 16 H 2.736155 2.968570 3.318582 3.977144 4.114142 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070696 1.817496 0.000000 9 C 2.905655 3.663240 2.736031 0.000000 10 H 3.472082 4.275505 2.968357 1.075789 0.000000 11 C 3.194620 4.078031 3.318536 1.500861 2.206651 12 H 3.596159 4.301518 3.977083 2.145251 3.047978 13 H 4.143576 5.088553 4.114110 2.152407 2.441277 14 C 2.568988 2.964059 2.598077 1.318584 2.075814 15 H 2.964010 3.142995 2.761657 2.098174 2.426947 16 H 2.598160 2.761794 3.027532 2.092733 3.041713 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 H 1.083413 1.756362 0.000000 14 C 2.470085 2.702122 3.344260 0.000000 15 H 3.456776 3.767442 4.243194 1.074376 0.000000 16 H 2.719434 2.556316 3.717937 1.070697 1.817499 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): 4.5761702 3.8103429 2.3809270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 230.4045063268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.668853295 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=4652396. 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 2.05D-08. Inverted reduced A of dimension 315 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 -0.002013002 0.000435621 -0.000528979 2 1 -0.000538806 0.000412428 0.000163651 3 6 0.004240280 -0.001200698 -0.000270409 4 1 0.000275425 -0.000254379 -0.000018916 5 1 0.000234127 -0.000068290 0.000181598 6 6 -0.019763890 0.000484747 0.003104196 7 1 -0.002994395 0.000511072 0.000669253 8 1 -0.001027854 -0.000319974 -0.000108820 9 6 0.002016101 0.000435543 0.000526878 10 1 0.000539911 0.000412462 -0.000164259 11 6 -0.004242221 -0.001201036 0.000271895 12 1 -0.000275903 -0.000254380 0.000019016 13 1 -0.000234192 -0.000068307 -0.000181661 14 6 0.019762506 0.000484138 -0.003103272 15 1 0.002994638 0.000511110 -0.000669310 16 1 0.001027274 -0.000320057 0.000109140 ------------------------------------------------------------------- Cartesian Forces: Max 0.019763890 RMS 0.004262484 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 3.45503 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417378 -0.029398 -0.288930 2 1 0 -1.871203 0.021639 -1.263003 3 6 0 -0.763377 1.223720 0.220376 4 1 0 -0.805760 1.272425 1.301850 5 1 0 -1.240257 2.111639 -0.177558 6 6 0 -1.276092 -1.195135 0.309398 7 1 0 -1.616433 -2.111507 -0.136323 8 1 0 -0.828220 -1.284377 1.277999 9 6 0 1.417351 -0.029408 0.288953 10 1 0 1.871084 0.021616 1.263070 11 6 0 0.763384 1.223708 -0.220388 12 1 0 0.805777 1.272385 -1.301863 13 1 0 1.240270 2.111631 0.177531 14 6 0 1.276113 -1.195132 -0.309407 15 1 0 1.616409 -2.111515 0.136325 16 1 0 0.828310 -1.284351 -1.278043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502469 2.207416 0.000000 4 H 2.144621 3.045998 1.083399 0.000000 5 H 2.151236 2.438110 1.083590 1.755482 0.000000 6 C 1.317915 2.075365 2.474199 2.700930 3.342629 7 H 2.097162 2.425825 3.461022 3.765173 4.240067 8 H 2.092211 3.041411 2.722742 2.557012 3.717707 9 C 2.893033 3.636724 2.516070 2.768203 3.444503 10 H 3.636659 4.515059 3.077767 2.954914 4.015477 11 C 2.516087 3.077834 1.589111 2.186731 2.191993 12 H 2.768229 2.955012 2.186738 3.062086 2.480860 13 H 3.444515 4.015528 2.191991 2.480846 2.505814 14 C 2.935004 3.506491 3.207964 3.608210 4.157432 15 H 3.704040 4.321100 4.098078 4.321620 5.108238 16 H 2.756150 2.998868 3.327033 3.982855 4.125868 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070860 1.818166 0.000000 9 C 2.934957 3.704031 2.756039 0.000000 10 H 3.506378 4.321029 2.998680 1.075816 0.000000 11 C 3.207949 4.098080 3.326990 1.502465 2.207414 12 H 3.608184 4.321610 3.982796 2.144617 3.046011 13 H 4.157423 5.108244 4.125840 2.151237 2.438132 14 C 2.626151 3.039165 2.637430 1.317914 2.075368 15 H 3.039123 3.244318 2.822018 2.097163 2.425833 16 H 2.637506 2.822141 3.045889 2.092207 3.041412 11 12 13 14 15 11 C 0.000000 12 H 1.083399 0.000000 13 H 1.083590 1.755484 0.000000 14 C 2.474188 2.700893 3.342616 0.000000 15 H 3.461013 3.765141 4.240065 1.074354 0.000000 16 H 2.722721 2.556946 3.717675 1.070861 1.818169 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): 4.5841037 3.7465979 2.3587990 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.9249612807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.671705441 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=4652396. 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. 25 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= 1.61D-14 1.89D-08. Inverted reduced A of dimension 316 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 -0.002641363 0.000473708 -0.000287138 2 1 -0.000483624 0.000379151 0.000133382 3 6 0.002513370 -0.001349124 0.000214577 4 1 0.000204036 -0.000268072 0.000023663 5 1 0.000139885 -0.000060668 0.000213174 6 6 -0.017455285 0.000592649 0.002413979 7 1 -0.002601381 0.000526545 0.000549374 8 1 -0.001045524 -0.000293846 -0.000056901 9 6 0.002643591 0.000473713 0.000285433 10 1 0.000484466 0.000379205 -0.000133874 11 6 -0.002514763 -0.001349223 -0.000213438 12 1 -0.000204352 -0.000268013 -0.000023579 13 1 -0.000139946 -0.000060684 -0.000213162 14 6 0.017454228 0.000592011 -0.002413242 15 1 0.002601609 0.000526614 -0.000549426 16 1 0.001045052 -0.000293966 0.000057180 ------------------------------------------------------------------- Cartesian Forces: Max 0.017455285 RMS 0.003738474 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76916 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422284 -0.028356 -0.289314 2 1 0 -1.880847 0.028972 -1.260853 3 6 0 -0.759844 1.221313 0.221017 4 1 0 -0.802025 1.266788 1.302732 5 1 0 -1.237898 2.110575 -0.172914 6 6 0 -1.304497 -1.193999 0.313205 7 1 0 -1.667273 -2.103982 -0.127765 8 1 0 -0.848886 -1.289805 1.277778 9 6 0 1.422261 -0.028365 0.289335 10 1 0 1.880744 0.028949 1.260912 11 6 0 0.759849 1.221301 -0.221028 12 1 0 0.802037 1.266750 -1.302744 13 1 0 1.237909 2.110567 0.172887 14 6 0 1.304517 -1.193997 -0.313212 15 1 0 1.667253 -2.103991 0.127767 16 1 0 0.848967 -1.289781 -1.277819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.503641 2.207773 0.000000 4 H 2.143998 3.044341 1.083492 0.000000 5 H 2.150017 2.435173 1.083745 1.754848 0.000000 6 C 1.317432 2.074968 2.477676 2.699466 3.340802 7 H 2.096269 2.424664 3.464486 3.762588 4.236614 8 H 2.091845 3.041178 2.725873 2.557144 3.717314 9 C 2.902804 3.649232 2.515541 2.766197 3.444588 10 H 3.649175 4.528671 3.078282 2.954868 4.014343 11 C 2.515554 3.078338 1.582678 2.182513 2.187262 12 H 2.766215 2.954948 2.182518 3.059660 2.479898 13 H 3.444597 4.014386 2.187261 2.479889 2.499840 14 C 2.965592 3.541217 3.221911 3.619981 4.171781 15 H 3.745325 4.366556 4.117905 4.340510 5.127658 16 H 2.779734 3.031713 3.337720 3.990121 4.139836 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071057 1.818844 0.000000 9 C 2.965550 3.745314 2.779633 0.000000 10 H 3.541118 4.366491 3.031547 1.075850 0.000000 11 C 3.221895 4.117903 3.337679 1.503638 2.207771 12 H 3.619953 4.340495 3.990064 2.143995 3.044353 13 H 4.171772 5.127660 4.139810 2.150018 2.435194 14 C 2.683161 3.113518 2.679100 1.317431 2.074971 15 H 3.113482 3.344302 2.883814 2.096270 2.424671 16 H 2.679167 2.883923 3.068189 2.091842 3.041178 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 H 1.083745 1.754850 0.000000 14 C 2.477666 2.699432 3.340790 0.000000 15 H 3.464478 3.762559 4.236611 1.074304 0.000000 16 H 2.725855 2.557083 3.717283 1.071058 1.818846 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): 4.5941542 3.6791292 2.3353270 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 229.4016219914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.674217078 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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= 1.47D-14 1.91D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011506 0.000500287 -0.000110739 2 1 -0.000428930 0.000347156 0.000106175 3 6 0.001605113 -0.001430196 0.000502721 4 1 0.000172466 -0.000273326 0.000047803 5 1 0.000098777 -0.000052982 0.000235406 6 6 -0.015378034 0.000661579 0.001844214 7 1 -0.002224683 0.000505900 0.000433216 8 1 -0.001021693 -0.000258213 -0.000024088 9 6 0.003013102 0.000500337 0.000109352 10 1 0.000429567 0.000347216 -0.000106568 11 6 -0.001606103 -0.001430139 -0.000501850 12 1 -0.000172671 -0.000273232 -0.000047735 13 1 -0.000098831 -0.000052995 -0.000235349 14 6 0.015377229 0.000660970 -0.001843623 15 1 0.002224882 0.000505987 -0.000433261 16 1 0.001021313 -0.000258350 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378034 RMS 0.003300984 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 = 4.08337 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428327 -0.027128 -0.289467 2 1 0 -1.890457 0.036617 -1.258960 3 6 0 -0.757156 1.218463 0.222202 4 1 0 -0.798210 1.260324 1.304186 5 1 0 -1.235837 2.109555 -0.167204 6 6 0 -1.332842 -1.192625 0.316517 7 1 0 -1.716600 -2.095845 -0.120426 8 1 0 -0.871578 -1.295161 1.277949 9 6 0 1.428307 -0.027137 0.289485 10 1 0 1.890367 0.036596 1.259012 11 6 0 0.757159 1.218452 -0.222211 12 1 0 0.798218 1.260288 -1.304196 13 1 0 1.235848 2.109547 0.167179 14 6 0 1.332861 -1.192623 -0.316524 15 1 0 1.716586 -2.095853 0.120428 16 1 0 0.871651 -1.295140 -1.277985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504584 2.207933 0.000000 4 H 2.143434 3.043054 1.083572 0.000000 5 H 2.148817 2.432597 1.083890 1.754337 0.000000 6 C 1.317087 2.074632 2.480656 2.697829 3.338830 7 H 2.095535 2.423609 3.467357 3.759898 4.233050 8 H 2.091572 3.040995 2.728736 2.556673 3.716617 9 C 2.914711 3.662777 2.516405 2.764878 3.445531 10 H 3.662728 4.542555 3.079150 2.954318 4.013029 11 C 2.516414 3.079196 1.578180 2.179636 2.183833 12 H 2.764890 2.954385 2.179639 3.058143 2.480199 13 H 3.445538 4.013065 2.183832 2.480193 2.494201 14 C 2.997211 3.576170 3.236006 3.631132 4.186274 15 H 3.786571 4.411450 4.136961 4.357684 5.146357 16 H 2.806230 3.066460 3.349892 3.998305 4.155393 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071275 1.819508 0.000000 9 C 2.997171 3.786557 2.806139 0.000000 10 H 3.576081 4.411390 3.066313 1.075892 0.000000 11 C 3.235989 4.136956 3.349853 1.504581 2.207932 12 H 3.631104 4.357666 3.998251 2.143431 3.043065 13 H 4.186264 5.146356 4.155369 2.148818 2.432616 14 C 2.739839 3.186452 2.722574 1.317086 2.074634 15 H 3.186422 3.441624 2.946108 2.095536 2.423615 16 H 2.722635 2.946203 3.093808 2.091569 3.040996 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 H 1.083890 1.754339 0.000000 14 C 2.480648 2.697798 3.338819 0.000000 15 H 3.467351 3.759873 4.233047 1.074242 0.000000 16 H 2.728720 2.556618 3.716589 1.071276 1.819510 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): 4.6062398 3.6099746 2.3111640 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.8572207906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.676431597 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138253 0.000521059 0.000012748 2 1 -0.000373043 0.000318672 0.000083454 3 6 0.001129639 -0.001468609 0.000691174 4 1 0.000162632 -0.000275103 0.000062419 5 1 0.000083212 -0.000046879 0.000252622 6 6 -0.013520242 0.000704443 0.001382677 7 1 -0.001889777 0.000468626 0.000330279 8 1 -0.000973462 -0.000222102 -0.000004480 9 6 0.003139407 0.000521134 -0.000013874 10 1 0.000373524 0.000318732 -0.000083764 11 6 -0.001130339 -0.001468466 -0.000690506 12 1 -0.000162764 -0.000274996 -0.000062366 13 1 -0.000083258 -0.000046888 -0.000252544 14 6 0.013519624 0.000703898 -0.001382203 15 1 0.001889939 0.000468718 -0.000330314 16 1 0.000973159 -0.000222239 0.000004679 ------------------------------------------------------------------- Cartesian Forces: Max 0.013520242 RMS 0.002919433 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39761 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435241 -0.025703 -0.289420 2 1 0 -1.899817 0.044609 -1.257339 3 6 0 -0.754905 1.215183 0.223908 4 1 0 -0.793967 1.252973 1.306188 5 1 0 -1.233788 2.108578 -0.160323 6 6 0 -1.361082 -1.191024 0.319348 7 1 0 -1.764227 -2.087251 -0.114367 8 1 0 -0.895967 -1.300379 1.278425 9 6 0 1.435222 -0.025712 0.289435 10 1 0 1.899739 0.044589 1.257385 11 6 0 0.754907 1.215172 -0.223916 12 1 0 0.793972 1.252940 -1.306197 13 1 0 1.233798 2.108570 0.160300 14 6 0 1.361099 -1.191024 -0.319354 15 1 0 1.764217 -2.087259 0.114370 16 1 0 0.896033 -1.300362 -1.278458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505376 2.207976 0.000000 4 H 2.142944 3.042157 1.083644 0.000000 5 H 2.147651 2.430433 1.084029 1.753898 0.000000 6 C 1.316842 2.074359 2.483222 2.696033 3.336714 7 H 2.094960 2.422725 3.469759 3.757190 4.229475 8 H 2.091352 3.040857 2.731292 2.555539 3.715523 9 C 2.928247 3.676947 2.518089 2.763712 3.446896 10 H 3.676905 4.556364 3.079853 2.952731 4.011102 11 C 2.518096 3.079893 1.574827 2.177535 2.181084 12 H 2.763721 2.952787 2.177537 3.057140 2.481322 13 H 3.446902 4.011131 2.181084 2.481317 2.488329 14 C 3.029585 3.611119 3.249990 3.641403 4.200727 15 H 3.827478 4.455513 4.155009 4.372858 5.164159 16 H 2.835099 3.102607 3.363133 4.006995 4.172198 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.071504 1.820141 0.000000 9 C 3.029548 3.827463 2.835017 0.000000 10 H 3.611039 4.455456 3.102476 1.075938 0.000000 11 C 3.249973 4.155001 3.363096 1.505374 2.207975 12 H 3.641375 4.372838 4.006945 2.142941 3.042167 13 H 4.200716 5.164156 4.172174 2.147651 2.430450 14 C 2.796106 3.257746 2.767527 1.316841 2.074361 15 H 3.257721 3.535851 3.008453 2.094961 2.422731 16 H 2.767581 3.008535 3.122325 2.091350 3.040857 11 12 13 14 15 11 C 0.000000 12 H 1.083644 0.000000 13 H 1.084029 1.753899 0.000000 14 C 2.483215 2.696006 3.336704 0.000000 15 H 3.469754 3.757168 4.229472 1.074178 0.000000 16 H 2.731279 2.555491 3.715498 1.071504 1.820143 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): 4.6202914 3.5405232 2.2867848 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 228.3077413190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.678383810 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. 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 6.92D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.84D-08. Inverted reduced A of dimension 316 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 -0.003076300 0.000532123 0.000097945 2 1 -0.000315374 0.000292725 0.000064497 3 6 0.000867738 -0.001470222 0.000831561 4 1 0.000162633 -0.000275570 0.000071947 5 1 0.000076498 -0.000042895 0.000267617 6 6 -0.011866025 0.000726776 0.001012618 7 1 -0.001601609 0.000426500 0.000243086 8 1 -0.000913337 -0.000189403 0.000006963 9 6 0.003077150 0.000532213 -0.000098851 10 1 0.000315739 0.000292780 -0.000064738 11 6 -0.000868230 -0.001470041 -0.000831049 12 1 -0.000162718 -0.000275464 -0.000071907 13 1 -0.000076535 -0.000042899 -0.000267536 14 6 0.011865542 0.000726319 -0.001012241 15 1 0.001601732 0.000426586 -0.000243113 16 1 0.000913097 -0.000189528 -0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866025 RMS 0.002580110 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 = 4.71187 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442755 -0.024077 -0.289195 2 1 0 -1.908661 0.052963 -1.256018 3 6 0 -0.752865 1.211493 0.226162 4 1 0 -0.789062 1.244643 1.308761 5 1 0 -1.231663 2.107633 -0.152116 6 6 0 -1.389191 -1.189210 0.321716 7 1 0 -1.810158 -2.078287 -0.109618 8 1 0 -0.921858 -1.305449 1.279164 9 6 0 1.442739 -0.024087 0.289209 10 1 0 1.908593 0.052944 1.256057 11 6 0 0.752865 1.211483 -0.226169 12 1 0 0.789065 1.244613 -1.308769 13 1 0 1.231671 2.107625 0.152095 14 6 0 1.389207 -1.189210 -0.321720 15 1 0 1.810152 -2.078295 0.109621 16 1 0 0.921917 -1.305435 -1.279192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506046 2.207921 0.000000 4 H 2.142529 3.041660 1.083711 0.000000 5 H 2.146518 2.428703 1.084163 1.753513 0.000000 6 C 1.316668 2.074147 2.485441 2.694077 3.334442 7 H 2.094519 2.422016 3.471782 3.754504 4.225919 8 H 2.091172 3.040759 2.733564 2.553719 3.713983 9 C 2.942894 3.691279 2.520180 2.762263 3.448394 10 H 3.691242 4.569677 3.079980 2.949621 4.008229 11 C 2.520185 3.080013 1.572204 2.175925 2.178743 12 H 2.762269 2.949668 2.175927 3.056460 2.483142 13 H 3.448398 4.008254 2.178743 2.483139 2.482048 14 C 3.062451 3.645798 3.263744 3.650612 4.215080 15 H 3.867850 4.498533 4.171971 4.385860 5.181036 16 H 2.865946 3.139738 3.377264 4.015950 4.190137 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.071737 1.820733 0.000000 9 C 3.062417 3.867834 2.865872 0.000000 10 H 3.645726 4.498480 3.139621 1.075988 0.000000 11 C 3.263726 4.171961 3.377229 1.506045 2.207920 12 H 3.650585 4.385840 4.015903 2.142526 3.041669 13 H 4.215069 5.181030 4.190113 2.146519 2.428717 14 C 2.851931 3.327369 2.813781 1.316667 2.074148 15 H 3.327349 3.626942 3.070668 2.094520 2.422021 16 H 2.813830 3.070739 3.153521 2.091170 3.040759 11 12 13 14 15 11 C 0.000000 12 H 1.083711 0.000000 13 H 1.084163 1.753514 0.000000 14 C 2.485435 2.694054 3.334432 0.000000 15 H 3.471778 3.754485 4.225916 1.074114 0.000000 16 H 2.733553 2.553678 3.713961 1.071737 1.820734 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): 4.6362002 3.4717148 2.2625250 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.7636462474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.680103701 A.U. after 10 cycles Convg = 0.6672D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.95D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885937 0.000530308 0.000157392 2 1 -0.000256785 0.000268008 0.000048451 3 6 0.000713530 -0.001438700 0.000943741 4 1 0.000166262 -0.000274889 0.000077815 5 1 0.000071771 -0.000040911 0.000280919 6 6 -0.010398725 0.000732338 0.000718497 7 1 -0.001356498 0.000384799 0.000170758 8 1 -0.000849317 -0.000160972 0.000013584 9 6 0.002886578 0.000530409 -0.000158110 10 1 0.000257061 0.000268057 -0.000048635 11 6 -0.000713871 -0.001438513 -0.000943349 12 1 -0.000166317 -0.000274794 -0.000077786 13 1 -0.000071800 -0.000040911 -0.000280843 14 6 0.010398335 0.000731975 -0.000718201 15 1 0.001356586 0.000384875 -0.000170779 16 1 0.000849127 -0.000161078 -0.000013454 ------------------------------------------------------------------- Cartesian Forces: Max 0.010398725 RMS 0.002276577 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.02613 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450621 -0.022257 -0.288806 2 1 0 -1.916695 0.061664 -1.255034 3 6 0 -0.750899 1.207426 0.229008 4 1 0 -0.783330 1.235251 1.311940 5 1 0 -1.229466 2.106706 -0.142423 6 6 0 -1.417154 -1.187192 0.323644 7 1 0 -1.854451 -2.069006 -0.106198 8 1 0 -0.949151 -1.310382 1.280156 9 6 0 1.450606 -0.022266 0.288818 10 1 0 1.916635 0.061647 1.255068 11 6 0 0.750899 1.207417 -0.229014 12 1 0 0.783331 1.235224 -1.311947 13 1 0 1.229473 2.106697 0.142405 14 6 0 1.417169 -1.187193 -0.323648 15 1 0 1.854448 -2.069013 0.106201 16 1 0 0.949204 -1.310371 -1.280181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506607 2.207766 0.000000 4 H 2.142194 3.041575 1.083775 0.000000 5 H 2.145419 2.427423 1.084293 1.753181 0.000000 6 C 1.316544 2.073983 2.487378 2.691968 3.331998 7 H 2.094183 2.421457 3.473499 3.751870 4.222379 8 H 2.091023 3.040697 2.735612 2.551225 3.711980 9 C 2.958170 3.705299 2.522370 2.760181 3.449823 10 H 3.705267 4.582033 3.079180 2.944552 4.004147 11 C 2.522373 3.079208 1.570090 2.174666 2.176709 12 H 2.760185 2.944592 2.174667 3.056012 2.485683 13 H 3.449826 4.004169 2.176709 2.485681 2.475380 14 C 3.095564 3.679915 3.277218 3.658631 4.229337 15 H 3.907521 4.540293 4.187836 4.396571 5.197015 16 H 2.898486 3.177497 3.392242 4.025041 4.209217 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071969 1.821278 0.000000 9 C 3.095532 3.907504 2.898418 0.000000 10 H 3.679850 4.540244 3.177392 1.076041 0.000000 11 C 3.277200 4.187825 3.392208 1.506606 2.207766 12 H 3.658605 4.396551 4.024996 2.142191 3.041583 13 H 4.229325 5.197008 4.209193 2.145419 2.427435 14 C 2.907297 3.395346 2.861264 1.316544 2.073984 15 H 3.395331 3.714976 3.132708 2.094184 2.421461 16 H 2.861307 3.132770 3.187330 2.091022 3.040697 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 H 1.084293 1.753182 0.000000 14 C 2.487374 2.691949 3.331989 0.000000 15 H 3.473497 3.751854 4.222376 1.074052 0.000000 16 H 2.735604 2.551190 3.711961 1.071970 1.821279 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): 4.6538205 3.4042036 2.2386265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 227.2318220457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.681617892 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=4652396. 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.93D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618814 0.000515119 0.000200065 2 1 -0.000199113 0.000243722 0.000035018 3 6 0.000617468 -0.001380261 0.001032042 4 1 0.000170321 -0.000272448 0.000080093 5 1 0.000067273 -0.000040742 0.000291689 6 6 -0.009101238 0.000725347 0.000487374 7 1 -0.001148640 0.000345534 0.000111557 8 1 -0.000785861 -0.000136331 0.000017182 9 6 0.002619309 0.000515227 -0.000200623 10 1 0.000199324 0.000243765 -0.000035156 11 6 -0.000617696 -0.001380084 -0.001031746 12 1 -0.000170356 -0.000272368 -0.000080073 13 1 -0.000067295 -0.000040738 -0.000291623 14 6 0.009100912 0.000725077 -0.000487144 15 1 0.001148699 0.000345598 -0.000111573 16 1 0.000785709 -0.000136416 -0.000017081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101238 RMS 0.002005180 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 = 5.34040 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458619 -0.020257 -0.288258 2 1 0 -1.923631 0.070669 -1.254425 3 6 0 -0.748920 1.203019 0.232485 4 1 0 -0.776655 1.224739 1.315748 5 1 0 -1.227228 2.105779 -0.131122 6 6 0 -1.444956 -1.184981 0.325160 7 1 0 -1.897171 -2.059443 -0.104119 8 1 0 -0.977801 -1.315183 1.281413 9 6 0 1.458605 -0.020266 0.288268 10 1 0 1.923579 0.070654 1.254454 11 6 0 0.748919 1.203010 -0.232490 12 1 0 0.776656 1.224715 -1.315753 13 1 0 1.227234 2.105770 0.131106 14 6 0 1.444970 -1.184983 -0.325163 15 1 0 1.897171 -2.059449 0.104122 16 1 0 0.977849 -1.315175 -1.281435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507067 2.207502 0.000000 4 H 2.141944 3.041910 1.083835 0.000000 5 H 2.144356 2.426614 1.084419 1.752906 0.000000 6 C 1.316454 2.073855 2.489096 2.689729 3.329369 7 H 2.093924 2.421009 3.474974 3.749323 4.218842 8 H 2.090906 3.040667 2.737513 2.548106 3.709508 9 C 2.973647 3.718560 2.524421 2.757198 3.451036 10 H 3.718532 4.592983 3.077161 2.937164 3.998642 11 C 2.524424 3.077185 1.568350 2.173681 2.174954 12 H 2.757200 2.937198 2.173682 3.055744 2.489011 13 H 3.451038 3.998660 2.174954 2.489009 2.468430 14 C 3.128702 3.713175 3.290392 3.665374 4.243514 15 H 3.946338 4.580565 4.202615 4.404915 5.212133 16 H 2.932505 3.215568 3.408076 4.034204 4.229480 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072197 1.821774 0.000000 9 C 3.128672 3.946320 2.932443 0.000000 10 H 3.713116 4.580519 3.215474 1.076096 0.000000 11 C 3.290375 4.202603 3.408043 1.507066 2.207501 12 H 3.665350 4.404895 4.034163 2.141942 3.041916 13 H 4.243502 5.212124 4.229457 2.144356 2.426625 14 C 2.962195 3.461712 2.909958 1.316454 2.073856 15 H 3.461700 3.800051 3.194590 2.093924 2.421012 16 H 2.909997 3.194643 3.223779 2.090904 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 H 1.084419 1.752906 0.000000 14 C 2.489094 2.689713 3.329362 0.000000 15 H 3.474972 3.749311 4.218838 1.073993 0.000000 16 H 2.737507 2.548077 3.709492 1.072197 1.821775 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): 4.6729966 3.3384547 2.2152698 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.7170308337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.682950290 A.U. after 10 cycles Convg = 0.6123D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.89D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002315139 0.000487672 0.000231312 2 1 -0.000144593 0.000219535 0.000024371 3 6 0.000554300 -0.001302454 0.001094789 4 1 0.000172920 -0.000267567 0.000078477 5 1 0.000063091 -0.000042264 0.000298654 6 6 -0.007956563 0.000710134 0.000308957 7 1 -0.000972529 0.000309467 0.000064015 8 1 -0.000724986 -0.000114612 0.000018495 9 6 0.002315526 0.000487786 -0.000231737 10 1 0.000144754 0.000219571 -0.000024473 11 6 -0.000554443 -0.001302295 -0.001094568 12 1 -0.000172942 -0.000267502 -0.000078465 13 1 -0.000063107 -0.000042256 -0.000298601 14 6 0.007956282 0.000709945 -0.000308779 15 1 0.000972565 0.000309518 -0.000064028 16 1 0.000724864 -0.000114676 -0.000018419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956563 RMS 0.001763228 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.65466 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466561 -0.018097 -0.287552 2 1 0 -1.929229 0.079912 -1.254217 3 6 0 -0.746864 1.198309 0.236608 4 1 0 -0.768981 1.213094 1.320175 5 1 0 -1.224976 2.104828 -0.118158 6 6 0 -1.472580 -1.182582 0.326297 7 1 0 -1.938381 -2.049625 -0.103365 8 1 0 -1.007776 -1.319844 1.282956 9 6 0 1.466549 -0.018106 0.287560 10 1 0 1.929183 0.079897 1.254242 11 6 0 0.746863 1.198300 -0.236613 12 1 0 0.768980 1.213072 -1.320180 13 1 0 1.224982 2.104820 0.118143 14 6 0 1.472593 -1.182584 -0.326300 15 1 0 1.938383 -2.049630 0.103369 16 1 0 1.007819 -1.319837 -1.282975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507432 2.207115 0.000000 4 H 2.141783 3.042658 1.083893 0.000000 5 H 2.143332 2.426291 1.084540 1.752690 0.000000 6 C 1.316386 2.073751 2.490652 2.687398 3.326547 7 H 2.093715 2.420634 3.476257 3.746904 4.215287 8 H 2.090818 3.040664 2.739345 2.544441 3.706572 9 C 2.988960 3.730682 2.526155 2.753132 3.451922 10 H 3.730658 4.602142 3.073703 2.927211 3.991559 11 C 2.526156 3.073724 1.566895 2.172922 2.173471 12 H 2.753133 2.927240 2.172922 3.055617 2.493181 13 H 3.451923 3.991575 2.173471 2.493180 2.461328 14 C 3.161670 3.745307 3.303257 3.670804 4.257615 15 H 3.984167 4.619135 4.216326 4.410872 5.226417 16 H 2.967819 3.253671 3.424778 4.043407 4.250942 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072418 1.822222 0.000000 9 C 3.161643 3.984148 2.967763 0.000000 10 H 3.745254 4.619092 3.253586 1.076155 0.000000 11 C 3.303240 4.216314 3.424747 1.507431 2.207114 12 H 3.670782 4.410854 4.043370 2.141781 3.042664 13 H 4.257603 5.226408 4.250920 2.143332 2.426300 14 C 3.016609 3.526500 2.959861 1.316385 2.073752 15 H 3.526491 3.882272 3.256357 2.093715 2.420636 16 H 2.959895 3.256403 3.262916 2.090818 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.083893 0.000000 13 H 1.084540 1.752691 0.000000 14 C 2.490650 2.687385 3.326540 0.000000 15 H 3.476256 3.746894 4.215283 1.073938 0.000000 16 H 2.739341 2.544417 3.706558 1.072418 1.822223 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): 4.6935890 3.2747871 2.1925880 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 226.2226345122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.684122339 A.U. after 10 cycles Convg = 0.5588D-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=4652396. 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.83D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004784 0.000449620 0.000253694 2 1 -0.000095377 0.000195386 0.000016838 3 6 0.000509275 -0.001212331 0.001128713 4 1 0.000172796 -0.000259722 0.000072795 5 1 0.000059671 -0.000045307 0.000300602 6 6 -0.006948356 0.000690308 0.000175170 7 1 -0.000823450 0.000276923 0.000027121 8 1 -0.000667219 -0.000094987 0.000017716 9 6 0.002005092 0.000449736 -0.000254012 10 1 0.000095500 0.000195417 -0.000016911 11 6 -0.000509355 -0.001212191 -0.001128552 12 1 -0.000172809 -0.000259670 -0.000072788 13 1 -0.000059682 -0.000045298 -0.000300560 14 6 0.006948109 0.000690186 -0.000175034 15 1 0.000823469 0.000276963 -0.000027131 16 1 0.000667119 -0.000095033 -0.000017661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948356 RMS 0.001548257 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 = 5.96893 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474305 -0.015809 -0.286688 2 1 0 -1.933326 0.089301 -1.254415 3 6 0 -0.744694 1.193330 0.241360 4 1 0 -0.760311 1.200351 1.325173 5 1 0 -1.222722 2.103821 -0.103567 6 6 0 -1.500011 -1.179994 0.327099 7 1 0 -1.978157 -2.039569 -0.103876 8 1 0 -1.039029 -1.324332 1.284803 9 6 0 1.474293 -0.015817 0.286696 10 1 0 1.933286 0.089288 1.254437 11 6 0 0.744692 1.193322 -0.241364 12 1 0 0.760311 1.200332 -1.325177 13 1 0 1.222728 2.103813 0.103554 14 6 0 1.500023 -1.179996 -0.327102 15 1 0 1.978160 -2.039573 0.103880 16 1 0 1.039068 -1.324327 -1.284820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.507708 2.206597 0.000000 4 H 2.141711 3.043792 1.083948 0.000000 5 H 2.142349 2.426458 1.084657 1.752535 0.000000 6 C 1.316329 2.073659 2.492092 2.685023 3.323523 7 H 2.093536 2.420297 3.477392 3.744651 4.211694 8 H 2.090761 3.040683 2.741173 2.540342 3.703181 9 C 3.003831 3.741382 2.527448 2.747901 3.452400 10 H 3.741361 4.609232 3.068682 2.914606 3.982826 11 C 2.527449 3.068699 1.565660 2.172354 2.172261 12 H 2.747901 2.914631 2.172354 3.055592 2.498208 13 H 3.452401 3.982840 2.172261 2.498207 2.454206 14 C 3.194306 3.776098 3.315808 3.674939 4.271624 15 H 4.020905 4.655835 4.229007 4.414509 5.239886 16 H 3.004252 3.291565 3.442329 4.052632 4.273553 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072630 1.822624 0.000000 9 C 3.194281 4.020887 3.004200 0.000000 10 H 3.776051 4.655795 3.291489 1.076217 0.000000 11 C 3.315792 4.228995 3.442300 1.507707 2.206596 12 H 3.674918 4.414492 4.052597 2.141710 3.043796 13 H 4.271612 5.239877 4.273532 2.142349 2.426466 14 C 3.070535 3.589768 3.010956 1.316329 2.073659 15 H 3.589761 3.961768 3.318069 2.093536 2.420298 16 H 3.010987 3.318109 3.304762 2.090761 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.083948 0.000000 13 H 1.084657 1.752535 0.000000 14 C 2.492091 2.685012 3.323517 0.000000 15 H 3.477391 3.744643 4.211690 1.073887 0.000000 16 H 2.741170 2.540322 3.703169 1.072630 1.822624 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): 4.7154917 3.2133838 2.1706663 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.7507709395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.685153032 A.U. after 10 cycles Convg = 0.4776D-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=4652396. 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= 1.00D-14 1.73D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708884 0.000402676 0.000268112 2 1 -0.000053194 0.000171353 0.000012593 3 6 0.000472812 -0.001115558 0.001131006 4 1 0.000169105 -0.000248570 0.000063264 5 1 0.000057287 -0.000049542 0.000296577 6 6 -0.006061132 0.000668359 0.000079539 7 1 -0.000697384 0.000247994 0.000000108 8 1 -0.000612294 -0.000076833 0.000014939 9 6 0.001709130 0.000402792 -0.000268348 10 1 0.000053290 0.000171379 -0.000012644 11 6 -0.000472848 -0.001115436 -0.001130890 12 1 -0.000169112 -0.000248530 -0.000063261 13 1 -0.000057294 -0.000049531 -0.000296545 14 6 0.006060913 0.000668286 -0.000079436 15 1 0.000697391 0.000248023 -0.000000116 16 1 0.000612212 -0.000076865 -0.000014899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061132 RMS 0.001357694 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 = 6.28320 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481754 -0.013429 -0.285673 2 1 0 -1.935866 0.098727 -1.254997 3 6 0 -0.742389 1.188115 0.246680 4 1 0 -0.750729 1.186606 1.330646 5 1 0 -1.220458 2.102717 -0.087495 6 6 0 -1.527242 -1.177210 0.327625 7 1 0 -2.016604 -2.029287 -0.105529 8 1 0 -1.071485 -1.328591 1.286965 9 6 0 1.481744 -0.013437 0.285679 10 1 0 1.935830 0.098714 1.255016 11 6 0 0.742387 1.188108 -0.246684 12 1 0 0.750728 1.186589 -1.330650 13 1 0 1.220463 2.102710 0.087484 14 6 0 1.527253 -1.177212 -0.327627 15 1 0 2.016607 -2.029291 0.105532 16 1 0 1.071520 -1.328588 -1.286979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.507902 2.205944 0.000000 4 H 2.141722 3.045256 1.084000 0.000000 5 H 2.141408 2.427107 1.084767 1.752436 0.000000 6 C 1.316279 2.073568 2.493453 2.682657 3.320296 7 H 2.093370 2.419967 3.478412 3.742593 4.208044 8 H 2.090733 3.040718 2.743048 2.535944 3.699353 9 C 3.018072 3.750509 2.528243 2.741531 3.452428 10 H 3.750490 4.614130 3.062089 2.899453 3.972470 11 C 2.528243 3.062105 1.564598 2.171950 2.171316 12 H 2.741531 2.899474 2.171951 3.055629 2.504056 13 H 3.452428 3.972482 2.171315 2.504055 2.447184 14 C 3.226495 3.805421 3.328044 3.677867 4.285501 15 H 4.056510 4.690580 4.240717 4.415999 5.252556 16 H 3.041622 3.329057 3.460660 4.061866 4.297183 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072830 1.822982 0.000000 9 C 3.226472 4.056492 3.041575 0.000000 10 H 3.805378 4.690544 3.328988 1.076283 0.000000 11 C 3.328029 4.240706 3.460634 1.507902 2.205944 12 H 3.677848 4.415983 4.061835 2.141721 3.045260 13 H 4.285489 5.252547 4.297162 2.141407 2.427113 14 C 3.123987 3.651613 3.063211 1.316279 2.073568 15 H 3.651607 4.038730 3.379804 2.093371 2.419968 16 H 3.063238 3.379839 3.349277 2.090732 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084000 0.000000 13 H 1.084767 1.752436 0.000000 14 C 2.493453 2.682649 3.320290 0.000000 15 H 3.478412 3.742587 4.208040 1.073840 0.000000 16 H 2.743046 2.535928 3.699343 1.072830 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): 4.7386426 3.1542917 2.1495367 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 225.3022722805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686058802 A.U. after 9 cycles Convg = 0.8037D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.78D-15 1.66D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441013 0.000348532 0.000274759 2 1 -0.000019152 0.000147577 0.000011451 3 6 0.000438465 -0.001016293 0.001100445 4 1 0.000161403 -0.000233974 0.000050617 5 1 0.000055885 -0.000054418 0.000286002 6 6 -0.005280222 0.000645674 0.000016597 7 1 -0.000590834 0.000222547 -0.000017819 8 1 -0.000559615 -0.000059766 0.000010447 9 6 0.001441212 0.000348646 -0.000274931 10 1 0.000019227 0.000147599 -0.000011485 11 6 -0.000438471 -0.001016187 -0.001100361 12 1 -0.000161406 -0.000233942 -0.000050617 13 1 -0.000055890 -0.000054407 -0.000285978 14 6 0.005280029 0.000645633 -0.000016519 15 1 0.000590834 0.000222568 0.000017812 16 1 0.000559548 -0.000059789 -0.000010420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280222 RMS 0.001188765 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.59746 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488864 -0.011005 -0.284519 2 1 0 -1.936899 0.108060 -1.255921 3 6 0 -0.739952 1.182693 0.252466 4 1 0 -0.740390 1.172010 1.336460 5 1 0 -1.218158 2.101469 -0.070201 6 6 0 -1.554281 -1.174216 0.327950 7 1 0 -2.053865 -2.018782 -0.108130 8 1 0 -1.105038 -1.332543 1.289447 9 6 0 1.488855 -0.011012 0.284524 10 1 0 1.936867 0.108049 1.255937 11 6 0 0.739951 1.182686 -0.252470 12 1 0 0.740389 1.171995 -1.336463 13 1 0 1.218162 2.101462 0.070191 14 6 0 1.554291 -1.174218 -0.327952 15 1 0 2.053869 -2.018786 0.108134 16 1 0 1.105069 -1.332540 -1.289459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.508023 2.205164 0.000000 4 H 2.141801 3.046976 1.084046 0.000000 5 H 2.140505 2.428209 1.084871 1.752384 0.000000 6 C 1.316229 2.073470 2.494764 2.680352 3.316869 7 H 2.093206 2.419621 3.479345 3.740751 4.204322 8 H 2.090731 3.040761 2.745000 2.531396 3.695115 9 C 3.031604 3.758050 2.528545 2.734163 3.452003 10 H 3.758033 4.616871 3.054043 2.882049 3.960625 11 C 2.528545 3.054056 1.563673 2.171686 2.170616 12 H 2.734163 2.882068 2.171687 3.055687 2.510627 13 H 3.452003 3.960635 2.170616 2.510627 2.440362 14 C 3.258181 3.833246 3.339980 3.679758 4.299190 15 H 4.091005 4.723383 4.251557 4.415637 5.264453 16 H 3.079749 3.366010 3.479660 4.071111 4.321620 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073016 1.823299 0.000000 9 C 3.258160 4.090988 3.079707 0.000000 10 H 3.833207 4.723350 3.365949 1.076352 0.000000 11 C 3.339966 4.251546 3.479636 1.508023 2.205163 12 H 3.679740 4.415622 4.071083 2.141800 3.046979 13 H 4.299180 5.264444 4.321601 2.140504 2.428215 14 C 3.177015 3.712196 3.116580 1.316229 2.073470 15 H 3.712191 4.113423 3.441674 2.093206 2.419622 16 H 3.116604 3.441705 3.396370 2.090730 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084046 0.000000 13 H 1.084871 1.752385 0.000000 14 C 2.494764 2.680345 3.316863 0.000000 15 H 3.479344 3.740745 4.204318 1.073798 0.000000 16 H 2.744999 2.531383 3.695106 1.073016 1.823300 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): 4.7630268 3.0974229 2.1291728 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.8765510953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.686853482 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=4652396. 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= 9.56D-15 1.57D-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 -0.001208147 0.000288808 0.000273715 2 1 0.000006439 0.000124210 0.000012786 3 6 0.000402024 -0.000917401 0.001038138 4 1 0.000149678 -0.000216039 0.000036064 5 1 0.000055105 -0.000059176 0.000268786 6 6 -0.004591741 0.000622863 -0.000018584 7 1 -0.000500632 0.000200197 -0.000027694 8 1 -0.000508654 -0.000043577 0.000004840 9 6 0.001208309 0.000288915 -0.000273842 10 1 -0.000006380 0.000124229 -0.000012808 11 6 -0.000402013 -0.000917310 -0.001038077 12 1 -0.000149678 -0.000216015 -0.000036065 13 1 -0.000055108 -0.000059165 -0.000268767 14 6 0.004591573 0.000622842 0.000018643 15 1 0.000500628 0.000200211 0.000027689 16 1 0.000508598 -0.000043593 -0.000004823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591741 RMS 0.001038579 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91174 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495640 -0.008589 -0.283246 2 1 0 -1.936568 0.117157 -1.257132 3 6 0 -0.737408 1.177085 0.258579 4 1 0 -0.729521 1.156764 1.342447 5 1 0 -1.215788 2.100028 -0.052038 6 6 0 -1.581164 -1.170991 0.328170 7 1 0 -2.090131 -2.008052 -0.111425 8 1 0 -1.139577 -1.336081 1.292263 9 6 0 1.495632 -0.008596 0.283250 10 1 0 1.936540 0.117146 1.257147 11 6 0 0.737407 1.177079 -0.258582 12 1 0 0.729520 1.156750 -1.342450 13 1 0 1.215793 2.100021 0.052029 14 6 0 1.581173 -1.170994 -0.328171 15 1 0 2.090135 -2.008055 0.111429 16 1 0 1.139605 -1.336079 -1.292274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204271 0.000000 4 H 2.141930 3.048862 1.084088 0.000000 5 H 2.139636 2.429723 1.084967 1.752368 0.000000 6 C 1.316177 2.073359 2.496043 2.678152 3.313250 7 H 2.093035 2.419244 3.480210 3.739127 4.200515 8 H 2.090752 3.040808 2.747044 2.526844 3.690502 9 C 3.044441 3.764118 2.528422 2.726035 3.451161 10 H 3.764103 4.617636 3.044767 2.862859 3.947526 11 C 2.528422 3.044779 1.562861 2.171540 2.170131 12 H 2.726035 2.862876 2.171540 3.055728 2.517769 13 H 3.451161 3.947535 2.170131 2.517769 2.433807 14 C 3.289374 3.859638 3.351652 3.680860 4.312636 15 H 4.124490 4.754348 4.261664 4.413836 5.275623 16 H 3.118474 3.402348 3.499188 4.080399 4.346596 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073187 1.823579 0.000000 9 C 3.289355 4.124475 3.118437 0.000000 10 H 3.859603 4.754318 3.402293 1.076423 0.000000 11 C 3.351639 4.261654 3.499166 1.508082 2.204271 12 H 3.680844 4.413823 4.080373 2.141929 3.048865 13 H 4.312626 5.275615 4.346579 2.139635 2.429728 14 C 3.229731 3.771753 3.171047 1.316177 2.073360 15 H 3.771749 4.186203 3.503849 2.093035 2.419244 16 H 3.171069 3.503876 3.445940 2.090752 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 H 1.084967 1.752368 0.000000 14 C 2.496043 2.678146 3.313245 0.000000 15 H 3.480210 3.739122 4.200511 1.073761 0.000000 16 H 2.747043 2.526833 3.690493 1.073187 1.823579 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): 4.7886795 3.0425604 2.1094903 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.4715580666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.687548608 A.U. after 9 cycles Convg = 0.5267D-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=4652396. 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= 9.39D-15 1.49D-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 -0.001011502 0.000225057 0.000265238 2 1 0.000023998 0.000101392 0.000015696 3 6 0.000361330 -0.000820679 0.000947661 4 1 0.000134346 -0.000195194 0.000021101 5 1 0.000054358 -0.000063012 0.000245427 6 6 -0.003982555 0.000600117 -0.000030736 7 1 -0.000424013 0.000180392 -0.000030796 8 1 -0.000459002 -0.000028178 -0.000001112 9 6 0.001011634 0.000225157 -0.000265333 10 1 -0.000023951 0.000101409 -0.000015709 11 6 -0.000361311 -0.000820600 -0.000947616 12 1 -0.000134345 -0.000195175 -0.000021104 13 1 -0.000054360 -0.000063002 -0.000245413 14 6 0.003982411 0.000600105 0.000030781 15 1 0.000424007 0.000180402 0.000030792 16 1 0.000458955 -0.000028191 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982555 RMS 0.000904322 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22603 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502119 -0.006246 -0.281886 2 1 0 -1.935070 0.125847 -1.258586 3 6 0 -0.734799 1.171314 0.264847 4 1 0 -0.718405 1.141106 1.348425 5 1 0 -1.213317 2.098346 -0.033443 6 6 0 -1.607948 -1.167507 0.328400 7 1 0 -2.125616 -1.997093 -0.115106 8 1 0 -1.174997 -1.339073 1.295448 9 6 0 1.502112 -0.006252 0.281890 10 1 0 1.935046 0.125838 1.258598 11 6 0 0.734798 1.171308 -0.264850 12 1 0 0.718404 1.141094 -1.348428 13 1 0 1.213321 2.098340 0.033435 14 6 0 1.607956 -1.167509 -0.328400 15 1 0 2.125620 -1.997096 0.115110 16 1 0 1.175022 -1.339071 -1.295457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.508093 2.203293 0.000000 4 H 2.142087 3.050824 1.084123 0.000000 5 H 2.138793 2.431595 1.085055 1.752371 0.000000 6 C 1.316122 2.073233 2.497301 2.676085 3.309450 7 H 2.092854 2.418828 3.481025 3.737708 4.196615 8 H 2.090794 3.040853 2.749173 2.522414 3.685548 9 C 3.056672 3.768917 2.527988 2.717466 3.449974 10 H 3.768904 4.616710 3.034573 2.842471 3.933490 11 C 2.527987 3.034583 1.562144 2.171490 2.169816 12 H 2.717466 2.842486 2.171490 3.055722 2.525285 13 H 3.449974 3.933498 2.169816 2.525284 2.427559 14 C 3.320130 3.884720 3.363114 3.681495 4.325782 15 H 4.157112 4.783632 4.271210 4.411106 5.286134 16 H 3.157663 3.438026 3.519091 4.089799 4.371805 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073342 1.823823 0.000000 9 C 3.320113 4.157098 3.157629 0.000000 10 H 3.884690 4.783604 3.437977 1.076493 0.000000 11 C 3.363103 4.271201 3.519071 1.508092 2.203292 12 H 3.681481 4.411094 4.089777 2.142087 3.050827 13 H 4.325773 5.286126 4.371790 2.138793 2.431599 14 C 3.282290 3.830570 3.226631 1.316122 2.073233 15 H 3.830566 4.257465 3.566548 2.092854 2.418828 16 H 3.226650 3.566572 3.497911 2.090794 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.084123 0.000000 13 H 1.085055 1.752371 0.000000 14 C 2.497301 2.676081 3.309446 0.000000 15 H 3.481025 3.737704 4.196612 1.073727 0.000000 16 H 2.749173 2.522405 3.685541 1.073342 1.823823 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): 4.8156727 2.9894090 2.0903655 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 224.0841860965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.688153595 A.U. after 9 cycles Convg = 0.5081D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-15 1.41D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848011 0.000158806 0.000249927 2 1 0.000034689 0.000079244 0.000019154 3 6 0.000315903 -0.000727240 0.000835020 4 1 0.000116243 -0.000172150 0.000007287 5 1 0.000052993 -0.000065149 0.000217015 6 6 -0.003440812 0.000577468 -0.000024511 7 1 -0.000358489 0.000162452 -0.000028656 8 1 -0.000410641 -0.000013523 -0.000006587 9 6 0.000848117 0.000158898 -0.000249998 10 1 -0.000034650 0.000079259 -0.000019161 11 6 -0.000315880 -0.000727174 -0.000834986 12 1 -0.000116242 -0.000172135 -0.000007290 13 1 -0.000052995 -0.000065140 -0.000217003 14 6 0.003440690 0.000577459 0.000024545 15 1 0.000358483 0.000162458 0.000028653 16 1 0.000410601 -0.000013533 0.000006591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440812 RMS 0.000783565 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 = 7.54033 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508355 -0.004046 -0.280485 2 1 0 -1.932600 0.133930 -1.260263 3 6 0 -0.732183 1.165398 0.271084 4 1 0 -0.707364 1.125302 1.354209 5 1 0 -1.210722 2.096382 -0.014904 6 6 0 -1.634706 -1.163726 0.328779 7 1 0 -2.160534 -1.985906 -0.118826 8 1 0 -1.211231 -1.341343 1.299080 9 6 0 1.508349 -0.004052 0.280488 10 1 0 1.932579 0.133922 1.260274 11 6 0 0.732182 1.165393 -0.271087 12 1 0 0.707363 1.125291 -1.354211 13 1 0 1.210726 2.096376 0.014896 14 6 0 1.634713 -1.163728 -0.328779 15 1 0 2.160538 -1.985909 0.118830 16 1 0 1.211253 -1.341342 -1.299087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202260 0.000000 4 H 2.142251 3.052783 1.084151 0.000000 5 H 2.137970 2.433772 1.085136 1.752379 0.000000 6 C 1.316064 2.073091 2.498539 2.674158 3.305478 7 H 2.092664 2.418375 3.481800 3.736463 4.192615 8 H 2.090854 3.040895 2.751365 2.518186 3.680286 9 C 3.068418 3.772676 2.527387 2.708819 3.448539 10 H 3.772664 4.614403 3.023805 2.821517 3.918886 11 C 2.527386 3.023814 1.561510 2.171517 2.169619 12 H 2.708819 2.821530 2.171517 3.055650 2.532946 13 H 3.448539 3.918893 2.169619 2.532945 2.421631 14 C 3.350533 3.908620 3.374443 3.682043 4.338587 15 H 4.189034 4.811382 4.280391 4.408022 5.296071 16 H 3.197214 3.473003 3.539226 4.099440 4.396935 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073482 1.824033 0.000000 9 C 3.350518 4.189021 3.197184 0.000000 10 H 3.908592 4.811357 3.472960 1.076563 0.000000 11 C 3.374432 4.280383 3.539209 1.508068 2.202260 12 H 3.682031 4.408012 4.099420 2.142250 3.052785 13 H 4.338579 5.296065 4.396921 2.137970 2.433775 14 C 3.334890 3.888954 3.283424 1.316064 2.073091 15 H 3.888951 4.327602 3.630052 2.092664 2.418376 16 H 3.283440 3.630073 3.552309 2.090854 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.085136 1.752380 0.000000 14 C 2.498539 2.674154 3.305474 0.000000 15 H 3.481801 3.736460 4.192612 1.073697 0.000000 16 H 2.751366 2.518178 3.680279 1.073482 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): 4.8441046 2.9376366 2.0716557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.7107065352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.688676440 A.U. after 9 cycles Convg = 0.5286D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.43D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711716 0.000091375 0.000228844 2 1 0.000040223 0.000057839 0.000022341 3 6 0.000266748 -0.000637696 0.000707994 4 1 0.000096511 -0.000147842 -0.000004063 5 1 0.000050443 -0.000065032 0.000185134 6 6 -0.002956249 0.000555118 -0.000004605 7 1 -0.000301943 0.000145704 -0.000022933 8 1 -0.000363940 0.000000456 -0.000011026 9 6 0.000711803 0.000091458 -0.000228898 10 1 -0.000040192 0.000057853 -0.000022343 11 6 -0.000266726 -0.000637641 -0.000707967 12 1 -0.000096510 -0.000147830 0.000004060 13 1 -0.000050444 -0.000065023 -0.000185125 14 6 0.002956148 0.000555107 0.000004630 15 1 0.000301937 0.000145708 0.000022930 16 1 0.000363906 0.000000447 0.000011025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956249 RMS 0.000674438 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 7.85461 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514390 -0.002078 -0.279099 2 1 0 -1.929285 0.141151 -1.262197 3 6 0 -0.729630 1.159360 0.277092 4 1 0 -0.696744 1.109636 1.359625 5 1 0 -1.208008 2.094102 0.003058 6 6 0 -1.661515 -1.159603 0.329471 7 1 0 -2.195060 -1.974512 -0.122213 8 1 0 -1.248263 -1.342664 1.303301 9 6 0 1.514384 -0.002083 0.279102 10 1 0 1.929266 0.141143 1.262206 11 6 0 0.729630 1.159356 -0.277094 12 1 0 0.696743 1.109626 -1.359627 13 1 0 1.208011 2.094096 -0.003064 14 6 0 1.661520 -1.159606 -0.329471 15 1 0 2.195063 -1.974514 0.122216 16 1 0 1.248282 -1.342663 -1.303307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076630 0.000000 3 C 1.508023 2.201211 0.000000 4 H 2.142398 3.054680 1.084174 0.000000 5 H 2.137159 2.436212 1.085210 1.752381 0.000000 6 C 1.316005 2.072938 2.499749 2.672349 3.301335 7 H 2.092468 2.417897 3.482540 3.735340 4.188506 8 H 2.090929 3.040933 2.753581 2.514184 3.674726 9 C 3.079783 3.775576 2.526768 2.700469 3.446971 10 H 3.775566 4.610968 3.012797 2.800606 3.904099 11 C 2.526768 3.012805 1.560949 2.171604 2.169487 12 H 2.700469 2.800618 2.171604 3.055509 2.540508 13 H 3.446971 3.904105 2.169487 2.540507 2.416027 14 C 3.380653 3.931390 3.385724 3.682922 4.351021 15 H 4.220379 4.837652 4.289404 4.405191 5.305537 16 H 3.237055 3.507182 3.559483 4.109513 4.421685 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073607 1.824211 0.000000 9 C 3.380640 4.220368 3.237029 0.000000 10 H 3.931366 4.837631 3.507144 1.076630 0.000000 11 C 3.385715 4.289397 3.559467 1.508023 2.201211 12 H 3.682911 4.405181 4.109496 2.142398 3.054682 13 H 4.351014 5.305531 4.421673 2.137159 2.436215 14 C 3.387738 3.947181 3.341600 1.316005 2.072938 15 H 3.947179 4.396922 3.694683 2.092468 2.417897 16 H 3.341615 3.694701 3.609313 2.090929 3.040933 11 12 13 14 15 11 C 0.000000 12 H 1.084174 0.000000 13 H 1.085210 1.752381 0.000000 14 C 2.499749 2.672345 3.301331 0.000000 15 H 3.482540 3.735337 4.188503 1.073669 0.000000 16 H 2.753581 2.514178 3.674720 1.073607 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): 4.8740724 2.8869445 2.0532321 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 223.3475175232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689124251 A.U. after 9 cycles Convg = 0.6693D-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=4652396. 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. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595588 0.000023885 0.000203528 2 1 0.000042583 0.000037184 0.000024893 3 6 0.000215939 -0.000552397 0.000575233 4 1 0.000076452 -0.000123288 -0.000012029 5 1 0.000046330 -0.000062375 0.000151661 6 6 -0.002520710 0.000533547 0.000024266 7 1 -0.000252715 0.000129523 -0.000015303 8 1 -0.000319596 0.000013854 -0.000014302 9 6 0.000595658 0.000023960 -0.000203568 10 1 -0.000042557 0.000037197 -0.000024892 11 6 -0.000215920 -0.000552352 -0.000575210 12 1 -0.000076451 -0.000123279 0.000012026 13 1 -0.000046331 -0.000062367 -0.000151654 14 6 0.002520627 0.000533534 -0.000024248 15 1 0.000252709 0.000129526 0.000015300 16 1 0.000319567 0.000013846 0.000014299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520710 RMS 0.000575755 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 = 8.16890 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520227 -0.000445 -0.277801 2 1 0 -1.925116 0.147181 -1.264485 3 6 0 -0.727219 1.153234 0.282674 4 1 0 -0.686894 1.094406 1.364517 5 1 0 -1.205212 2.091482 0.019908 6 6 0 -1.688443 -1.155083 0.330667 7 1 0 -2.229298 -1.962953 -0.124885 8 1 0 -1.286165 -1.342736 1.308335 9 6 0 1.520222 -0.000449 0.277804 10 1 0 1.925100 0.147174 1.264493 11 6 0 0.727218 1.153230 -0.282676 12 1 0 0.686894 1.094398 -1.364519 13 1 0 1.205215 2.091477 -0.019914 14 6 0 1.688448 -1.155085 -0.330667 15 1 0 2.229300 -1.962956 0.124888 16 1 0 1.286181 -1.342736 -1.308340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507969 2.200182 0.000000 4 H 2.142510 3.056482 1.084191 0.000000 5 H 2.136357 2.438900 1.085280 1.752366 0.000000 6 C 1.315948 2.072780 2.500916 2.670608 3.297009 7 H 2.092273 2.417413 3.483241 3.734270 4.184276 8 H 2.091019 3.040973 2.755770 2.510368 3.668849 9 C 3.090797 3.777672 2.526262 2.692771 3.445385 10 H 3.777663 4.606505 3.001819 2.780246 3.889495 11 C 2.526262 3.001826 1.560451 2.171732 2.169369 12 H 2.692772 2.780255 2.171733 3.055312 2.547720 13 H 3.445385 3.889501 2.169369 2.547720 2.410756 14 C 3.410511 3.952943 3.397053 3.684577 4.363068 15 H 4.251184 4.862325 4.298435 4.403218 5.314636 16 H 3.277146 3.540368 3.579801 4.120298 4.445800 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824360 0.000000 9 C 3.410499 4.251174 3.277123 0.000000 10 H 3.952922 4.862307 3.540336 1.076696 0.000000 11 C 3.397045 4.298428 3.579787 1.507969 2.200182 12 H 3.684568 4.403211 4.120283 2.142510 3.056483 13 H 4.363062 5.314631 4.445789 2.136357 2.438903 14 C 3.441040 4.005463 3.401450 1.315948 2.072780 15 H 4.005461 4.465589 3.760813 2.092273 2.417413 16 H 3.401463 3.760829 3.669326 2.091019 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.085280 1.752366 0.000000 14 C 2.500916 2.670605 3.297005 0.000000 15 H 3.483241 3.734268 4.184273 1.073642 0.000000 16 H 2.755771 2.510363 3.668844 1.073721 1.824360 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): 4.9056540 2.8371081 2.0350029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.9917072628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689503961 A.U. after 9 cycles Convg = 0.7968D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.48D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493288 -0.000043098 0.000176124 2 1 0.000043682 0.000017205 0.000027131 3 6 0.000166155 -0.000471603 0.000445062 4 1 0.000057332 -0.000099442 -0.000016225 5 1 0.000040552 -0.000057196 0.000118478 6 6 -0.002128209 0.000513726 0.000057435 7 1 -0.000209620 0.000113479 -0.000007290 8 1 -0.000278540 0.000026877 -0.000017041 9 6 0.000493344 -0.000043031 -0.000176154 10 1 -0.000043659 0.000017216 -0.000027126 11 6 -0.000166139 -0.000471566 -0.000445043 12 1 -0.000057330 -0.000099436 0.000016222 13 1 -0.000040553 -0.000057190 -0.000118472 14 6 0.002128144 0.000513709 -0.000057423 15 1 0.000209616 0.000113481 0.000007288 16 1 0.000278516 0.000026869 0.000017035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128209 RMS 0.000486974 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.48312 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525802 0.000720 -0.276674 2 1 0 -1.919900 0.151591 -1.267298 3 6 0 -0.725031 1.147073 0.287633 4 1 0 -0.678175 1.079949 1.368745 5 1 0 -1.202415 2.088510 0.035087 6 6 0 -1.715519 -1.150101 0.332583 7 1 0 -2.263223 -1.951321 -0.126455 8 1 0 -1.325075 -1.341177 1.314493 9 6 0 1.525798 0.000716 0.276676 10 1 0 1.919887 0.151585 1.267304 11 6 0 0.725031 1.147069 -0.287636 12 1 0 0.678174 1.079942 -1.368747 13 1 0 1.202418 2.088505 -0.035092 14 6 0 1.715523 -1.150103 -0.332583 15 1 0 2.263225 -1.951323 0.126458 16 1 0 1.325089 -1.341177 -1.314497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199206 0.000000 4 H 2.142571 3.058178 1.084206 0.000000 5 H 2.135565 2.441853 1.085348 1.752332 0.000000 6 C 1.315894 2.072629 2.502018 2.668865 3.292473 7 H 2.092086 2.416947 3.483898 3.733176 4.179909 8 H 2.091122 3.041022 2.757876 2.506647 3.662605 9 C 3.101363 3.778816 2.525962 2.686048 3.443892 10 H 3.778809 4.600888 2.991043 2.760811 3.875411 11 C 2.525962 2.991049 1.560005 2.171886 2.169219 12 H 2.686048 2.760819 2.171886 3.055085 2.554325 13 H 3.443892 3.875415 2.169219 2.554324 2.405858 14 C 3.440015 3.972959 3.408517 3.687471 4.374718 15 H 4.281321 4.885011 4.307634 4.402695 5.323463 16 H 3.317430 3.572190 3.600167 4.132155 4.469050 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073826 1.824480 0.000000 9 C 3.440006 4.281313 3.317411 0.000000 10 H 3.972941 4.884996 3.572162 1.076760 0.000000 11 C 3.408511 4.307628 3.600155 1.507912 2.199206 12 H 3.687463 4.402688 4.132143 2.142571 3.058179 13 H 4.374713 5.323459 4.469041 2.135565 2.441855 14 C 3.494924 4.063848 3.463323 1.315894 2.072629 15 H 4.063846 4.533507 3.828786 2.092086 2.416947 16 H 3.463333 3.828799 3.732956 2.091122 3.041022 11 12 13 14 15 11 C 0.000000 12 H 1.084206 0.000000 13 H 1.085348 1.752332 0.000000 14 C 2.502018 2.668863 3.292470 0.000000 15 H 3.483898 3.733174 4.179907 1.073615 0.000000 16 H 2.757876 2.506643 3.662601 1.073826 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388499 2.7880665 2.0169536 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.6419746025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.689822453 A.U. after 9 cycles Convg = 0.9679D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400768 -0.000109170 0.000148984 2 1 0.000045051 -0.000002259 0.000030170 3 6 0.000120104 -0.000395751 0.000324534 4 1 0.000040218 -0.000077106 -0.000016704 5 1 0.000033257 -0.000049711 0.000087230 6 6 -0.001775286 0.000496932 0.000090602 7 1 -0.000172086 0.000097223 -0.000000166 8 1 -0.000241754 0.000039800 -0.000020616 9 6 0.000400811 -0.000109109 -0.000149005 10 1 -0.000045033 -0.000002248 -0.000030162 11 6 -0.000120091 -0.000395721 -0.000324519 12 1 -0.000040217 -0.000077101 0.000016701 13 1 -0.000033257 -0.000049706 -0.000087225 14 6 0.001775235 0.000496913 -0.000090595 15 1 0.000172083 0.000097224 0.000000165 16 1 0.000241733 0.000039791 0.000020607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775286 RMS 0.000408211 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79736 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530969 0.001256 -0.275808 2 1 0 -1.913239 0.153834 -1.270866 3 6 0 -0.723152 1.140956 0.291775 4 1 0 -0.670938 1.066647 1.372186 5 1 0 -1.199746 2.085184 0.048017 6 6 0 -1.742724 -1.144591 0.335457 7 1 0 -2.296673 -1.939754 -0.126545 8 1 0 -1.365210 -1.337513 1.322161 9 6 0 1.530966 0.001252 0.275809 10 1 0 1.913227 0.153829 1.270871 11 6 0 0.723151 1.140953 -0.291777 12 1 0 0.670937 1.066641 -1.372188 13 1 0 1.199748 2.085180 -0.048021 14 6 0 1.742728 -1.144593 -0.335457 15 1 0 2.296674 -1.939755 0.126548 16 1 0 1.365221 -1.337514 -1.322164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.507858 2.198309 0.000000 4 H 2.142568 3.059782 1.084222 0.000000 5 H 2.134790 2.445125 1.085415 1.752278 0.000000 6 C 1.315846 2.072500 2.503031 2.667042 3.287688 7 H 2.091913 2.416526 3.484499 3.731978 4.175385 8 H 2.091240 3.041092 2.759845 2.502899 3.655910 9 C 3.111226 3.778628 2.525911 2.680576 3.442593 10 H 3.778622 4.593720 2.980527 2.742519 3.862137 11 C 2.525911 2.980532 1.559592 2.172045 2.169001 12 H 2.680576 2.742526 2.172045 3.054868 2.560052 13 H 3.442593 3.862141 2.169001 2.560052 2.401415 14 C 3.468951 3.990864 3.420192 3.692074 4.385962 15 H 4.310484 4.905023 4.317109 4.404179 5.332097 16 H 3.357839 3.602089 3.620623 4.145534 4.491247 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824573 0.000000 9 C 3.468943 4.310477 3.357823 0.000000 10 H 3.990849 4.905010 3.602066 1.076824 0.000000 11 C 3.420187 4.317105 3.620613 1.507858 2.198309 12 H 3.692068 4.404174 4.145524 2.142568 3.059783 13 H 4.385958 5.332093 4.491240 2.134789 2.445127 14 C 3.549437 4.122218 3.527632 1.315846 2.072500 15 H 4.122217 4.600315 3.898920 2.091913 2.416526 16 H 3.527641 3.898931 3.801013 2.091240 3.041092 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 H 1.085415 1.752279 0.000000 14 C 2.503031 2.667040 3.287686 0.000000 15 H 3.484499 3.731977 4.175383 1.073587 0.000000 16 H 2.759845 2.502897 3.655906 1.073928 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): 4.9735651 2.7399205 1.9991493 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 222.2987357364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690087183 A.U. after 10 cycles Convg = 0.1963D-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=4652396. 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= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317179 -0.000174522 0.000124573 2 1 0.000047728 -0.000021489 0.000036170 3 6 0.000079984 -0.000325478 0.000218658 4 1 0.000025809 -0.000056878 -0.000014113 5 1 0.000024916 -0.000040442 0.000059179 6 6 -0.001460308 0.000485023 0.000119993 7 1 -0.000139951 0.000080678 0.000005271 8 1 -0.000210195 0.000053074 -0.000027489 9 6 0.000317211 -0.000174467 -0.000124587 10 1 -0.000047712 -0.000021478 -0.000036160 11 6 -0.000079973 -0.000325455 -0.000218646 12 1 -0.000025809 -0.000056874 0.000014111 13 1 -0.000024917 -0.000040438 -0.000059175 14 6 0.001460270 0.000485001 -0.000119988 15 1 0.000139947 0.000080679 -0.000005272 16 1 0.000210177 0.000053065 0.000027477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460308 RMS 0.000340133 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11153 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535503 0.000972 -0.275291 2 1 0 -1.904572 0.153263 -1.275437 3 6 0 -0.721665 1.135002 0.294906 4 1 0 -0.665534 1.054954 1.374729 5 1 0 -1.197373 2.081521 0.058083 6 6 0 -1.769940 -1.138496 0.339524 7 1 0 -2.329301 -1.928457 -0.124806 8 1 0 -1.406752 -1.331213 1.331742 9 6 0 1.535500 0.000969 0.275293 10 1 0 1.904564 0.153258 1.275441 11 6 0 0.721665 1.135000 -0.294907 12 1 0 0.665534 1.054949 -1.374731 13 1 0 1.197376 2.081518 -0.058087 14 6 0 1.769942 -1.138497 -0.339523 15 1 0 2.329302 -1.928458 0.124809 16 1 0 1.406761 -1.331213 -1.331743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507807 2.197512 0.000000 4 H 2.142496 3.061314 1.084240 0.000000 5 H 2.134046 2.448793 1.085486 1.752212 0.000000 6 C 1.315806 2.072405 2.503930 2.665067 3.282613 7 H 2.091759 2.416175 3.485030 3.730612 4.170687 8 H 2.091375 3.041196 2.761628 2.499008 3.648670 9 C 3.119968 3.776514 2.526105 2.676602 3.441580 10 H 3.776509 4.584375 2.970243 2.725494 3.849957 11 C 2.526105 2.970247 1.559192 2.172191 2.168689 12 H 2.676602 2.725499 2.172191 3.054713 2.564611 13 H 3.441580 3.849960 2.168689 2.564611 2.397565 14 C 3.496925 4.005826 3.432114 3.698843 4.396768 15 H 4.338145 4.921376 4.326907 4.408185 5.340583 16 H 3.398194 3.629293 3.641209 4.160913 4.512193 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074030 1.824645 0.000000 9 C 3.496919 4.338139 3.398182 0.000000 10 H 4.005814 4.921366 3.629275 1.076892 0.000000 11 C 3.432110 4.326903 3.641201 1.507807 2.197512 12 H 3.698838 4.408181 4.160905 2.142496 3.061315 13 H 4.396765 5.340580 4.512187 2.134046 2.448795 14 C 3.604424 4.180184 3.594670 1.315806 2.072405 15 H 4.180182 4.665285 3.971333 2.091759 2.416175 16 H 3.594677 3.971342 3.874275 2.091375 3.041196 11 12 13 14 15 11 C 0.000000 12 H 1.084240 0.000000 13 H 1.085487 1.752212 0.000000 14 C 2.503930 2.665066 3.282611 0.000000 15 H 3.485030 3.730611 4.170685 1.073557 0.000000 16 H 2.761628 2.499006 3.648667 1.074030 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): 5.0095343 2.6930063 1.9817596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.9646950716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690305998 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=4652396. 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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.51D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244586 -0.000238612 0.000104666 2 1 0.000052269 -0.000040693 0.000048059 3 6 0.000047211 -0.000261714 0.000130348 4 1 0.000014393 -0.000039227 -0.000009613 5 1 0.000016313 -0.000030226 0.000035207 6 6 -0.001183468 0.000479305 0.000142989 7 1 -0.000113275 0.000064006 0.000008819 8 1 -0.000184683 0.000067134 -0.000040815 9 6 0.000244608 -0.000238562 -0.000104674 10 1 -0.000052256 -0.000040683 -0.000048046 11 6 -0.000047202 -0.000261696 -0.000130339 12 1 -0.000014393 -0.000039224 0.000009612 13 1 -0.000016313 -0.000030223 -0.000035205 14 6 0.001183441 0.000479282 -0.000142987 15 1 0.000113273 0.000064007 -0.000008820 16 1 0.000184668 0.000067125 0.000040800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183468 RMS 0.000283900 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 = 9.42563 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539130 -0.000320 -0.275191 2 1 0 -1.893313 0.149221 -1.281198 3 6 0 -0.720646 1.129364 0.296851 4 1 0 -0.662274 1.045362 1.376282 5 1 0 -1.195490 2.077561 0.064698 6 6 0 -1.796932 -1.131785 0.344962 7 1 0 -2.360605 -1.917689 -0.120967 8 1 0 -1.449757 -1.321769 1.343536 9 6 0 1.539128 -0.000322 0.275192 10 1 0 1.893306 0.149217 1.281200 11 6 0 0.720646 1.129361 -0.296853 12 1 0 0.662274 1.045357 -1.376283 13 1 0 1.195492 2.077558 -0.064702 14 6 0 1.796933 -1.131787 -0.344961 15 1 0 2.360605 -1.917690 0.120969 16 1 0 1.449764 -1.321770 -1.343537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.507758 2.196831 0.000000 4 H 2.142356 3.062797 1.084267 0.000000 5 H 2.133354 2.452935 1.085564 1.752143 0.000000 6 C 1.315776 2.072356 2.504696 2.662900 3.277222 7 H 2.091628 2.415908 3.485479 3.729041 4.165811 8 H 2.091529 3.041345 2.763187 2.494897 3.640814 9 C 3.127075 3.771785 2.526507 2.674327 3.440936 10 H 3.771781 4.572129 2.960131 2.709816 3.839146 11 C 2.526507 2.960134 1.558784 2.172304 2.168266 12 H 2.674327 2.709820 2.172304 3.054675 2.567715 13 H 3.440936 3.839149 2.168266 2.567714 2.394481 14 C 3.523409 4.016894 3.444261 3.708147 4.407077 15 H 4.363621 4.932951 4.337001 4.415120 5.348926 16 H 3.438180 3.652925 3.661913 4.178688 4.531660 6 7 8 9 10 6 C 0.000000 7 H 1.073528 0.000000 8 H 1.074139 1.824701 0.000000 9 C 3.523404 4.363617 3.438171 0.000000 10 H 4.016885 4.932943 3.652911 1.076966 0.000000 11 C 3.444257 4.336999 3.661908 1.507758 2.196831 12 H 3.708143 4.415117 4.178682 2.142356 3.062797 13 H 4.407075 5.348924 4.531656 2.133354 2.452936 14 C 3.659489 4.237091 3.664440 1.315776 2.072356 15 H 4.237090 4.727405 4.045819 2.091628 2.415908 16 H 3.664445 4.045826 3.953175 2.091529 3.041345 11 12 13 14 15 11 C 0.000000 12 H 1.084267 0.000000 13 H 1.085564 1.752143 0.000000 14 C 2.504696 2.662900 3.277220 0.000000 15 H 3.485479 3.729041 4.165810 1.073528 0.000000 16 H 2.763188 2.494896 3.640811 1.074139 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): 5.0463152 2.6478576 1.9650345 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.6444081985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690487235 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=4652396. 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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.49D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186470 -0.000299813 0.000090057 2 1 0.000058803 -0.000059759 0.000068952 3 6 0.000022217 -0.000205336 0.000060727 4 1 0.000005800 -0.000024532 -0.000005143 5 1 0.000008615 -0.000020521 0.000015947 6 6 -0.000945864 0.000479922 0.000158355 7 1 -0.000091909 0.000047902 0.000011046 8 1 -0.000165709 0.000082117 -0.000063827 9 6 0.000186484 -0.000299769 -0.000090062 10 1 -0.000058792 -0.000059750 -0.000068937 11 6 -0.000022210 -0.000205323 -0.000060720 12 1 -0.000005799 -0.000024530 0.000005142 13 1 -0.000008616 -0.000020519 -0.000015945 14 6 0.000945847 0.000479899 -0.000158355 15 1 0.000091907 0.000047903 -0.000011047 16 1 0.000165696 0.000082108 0.000063810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945864 RMS 0.000240785 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 = 9.73964 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541612 -0.002758 -0.275521 2 1 0 -1.879056 0.141232 -1.288156 3 6 0 -0.720140 1.124195 0.297507 4 1 0 -0.661335 1.038292 1.376802 5 1 0 -1.194259 2.073366 0.067448 6 6 0 -1.823367 -1.124483 0.351818 7 1 0 -2.390028 -1.907712 -0.114923 8 1 0 -1.494027 -1.308866 1.357581 9 6 0 1.541610 -0.002760 0.275522 10 1 0 1.879051 0.141229 1.288158 11 6 0 0.720141 1.124193 -0.297509 12 1 0 0.661335 1.038289 -1.376804 13 1 0 1.194261 2.073364 -0.067452 14 6 0 1.823368 -1.124485 -0.351817 15 1 0 2.390028 -1.907714 0.114925 16 1 0 1.494032 -1.308867 -1.357582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507714 2.196277 0.000000 4 H 2.142159 3.064240 1.084304 0.000000 5 H 2.132738 2.457591 1.085652 1.752082 0.000000 6 C 1.315753 2.072354 2.505317 2.660547 3.271526 7 H 2.091519 2.415728 3.485841 3.727274 4.160782 8 H 2.091699 3.041539 2.764497 2.490562 3.632327 9 C 3.132077 3.763878 2.527059 2.673869 3.440723 10 H 3.763875 4.556398 2.950154 2.695578 3.829950 11 C 2.527059 2.950156 1.558350 2.172365 2.167729 12 H 2.673869 2.695581 2.172365 3.054800 2.569140 13 H 3.440723 3.829952 2.167729 2.569139 2.392326 14 C 3.547842 4.023271 3.456532 3.720145 4.416798 15 H 4.386240 4.938815 4.347293 4.425167 5.357086 16 H 3.477342 3.672237 3.682617 4.199002 4.549409 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074254 1.824747 0.000000 9 C 3.547838 4.386236 3.477335 0.000000 10 H 4.023265 4.938809 3.672227 1.077048 0.000000 11 C 3.456530 4.347291 3.682613 1.507714 2.196276 12 H 3.720142 4.425165 4.198998 2.142159 3.064240 13 H 4.416796 5.357084 4.549405 2.132738 2.457592 14 C 3.713997 4.292118 3.736462 1.315753 2.072354 15 H 4.292117 4.785579 4.121735 2.091519 2.415728 16 H 3.736466 4.121740 4.037401 2.091699 3.041539 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 H 1.085652 1.752082 0.000000 14 C 2.505317 2.660546 3.271525 0.000000 15 H 3.485841 3.727273 4.160781 1.073499 0.000000 16 H 2.764497 2.490561 3.632325 1.074254 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): 5.0833507 2.6051081 1.9492507 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.3433588957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690639238 A.U. after 10 cycles Convg = 0.2175D-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=4652396. 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. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.45D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145142 -0.000354194 0.000080299 2 1 0.000066858 -0.000077779 0.000100059 3 6 0.000004399 -0.000156926 0.000009499 4 1 -0.000000510 -0.000013067 -0.000003078 5 1 0.000003199 -0.000013304 0.000001792 6 6 -0.000748715 0.000484398 0.000166433 7 1 -0.000075126 0.000033594 0.000013066 8 1 -0.000152928 0.000097264 -0.000097566 9 6 0.000145149 -0.000354157 -0.000080301 10 1 -0.000066849 -0.000077771 -0.000100043 11 6 -0.000004394 -0.000156916 -0.000009495 12 1 0.000000510 -0.000013066 0.000003077 13 1 -0.000003199 -0.000013303 -0.000001791 14 6 0.000748706 0.000484376 -0.000166435 15 1 0.000075124 0.000033595 -0.000013067 16 1 0.000152917 0.000097255 0.000097548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748715 RMS 0.000211226 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 10.05359 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542831 -0.006366 -0.276221 2 1 0 -1.861770 0.129212 -1.296077 3 6 0 -0.720139 1.119601 0.296895 4 1 0 -0.662665 1.033926 1.376330 5 1 0 -1.193754 2.069006 0.066297 6 6 0 -1.848915 -1.116668 0.359945 7 1 0 -2.417159 -1.898703 -0.106817 8 1 0 -1.539125 -1.292527 1.373541 9 6 0 1.542830 -0.006368 0.276221 10 1 0 1.861767 0.129210 1.296079 11 6 0 0.720139 1.119599 -0.296897 12 1 0 0.662665 1.033923 -1.376332 13 1 0 1.193755 2.069004 -0.066300 14 6 0 1.848916 -1.116670 -0.359943 15 1 0 2.417159 -1.898704 0.106819 16 1 0 1.539128 -1.292529 -1.373541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.507676 2.195849 0.000000 4 H 2.141921 3.065636 1.084354 0.000000 5 H 2.132216 2.462745 1.085752 1.752037 0.000000 6 C 1.315737 2.072388 2.505795 2.658060 3.265576 7 H 2.091431 2.415623 3.486118 3.725358 4.155647 8 H 2.091874 3.041760 2.765550 2.486076 3.623268 9 C 3.134724 3.752573 2.527699 2.675193 3.440950 10 H 3.752571 4.536959 2.940319 2.682854 3.822483 11 C 2.527699 2.940321 1.557880 2.172366 2.167088 12 H 2.675193 2.682856 2.172366 3.055102 2.568826 13 H 3.440950 3.822484 2.167088 2.568826 2.391188 14 C 3.569836 4.024644 3.468773 3.734668 4.425839 15 H 4.405585 4.938603 4.357629 4.438163 5.364984 16 H 3.515223 3.686931 3.703108 4.221620 4.565270 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074372 1.824789 0.000000 9 C 3.569833 4.405583 3.515218 0.000000 10 H 4.024639 4.938598 3.686923 1.077131 0.000000 11 C 3.468771 4.357628 3.703106 1.507676 2.195849 12 H 3.734666 4.438162 4.221617 2.141921 3.065636 13 H 4.425837 5.364983 4.565268 2.132216 2.462746 14 C 3.767252 4.344542 3.809818 1.315737 2.072388 15 H 4.344541 4.839036 4.198121 2.091431 2.415623 16 H 3.809821 4.198124 4.125785 2.091874 3.041760 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 H 1.085752 1.752037 0.000000 14 C 2.505795 2.658060 3.265575 0.000000 15 H 3.486118 3.725357 4.155647 1.073474 0.000000 16 H 2.765550 2.486076 3.623267 1.074372 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): 5.1201669 2.5652638 1.9346093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 221.0660925382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690769609 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.43D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119756 -0.000396741 0.000074209 2 1 0.000075073 -0.000093033 0.000138664 3 6 -0.000007644 -0.000116737 -0.000025068 4 1 -0.000005195 -0.000004842 -0.000005046 5 1 0.000000961 -0.000010152 -0.000007333 6 6 -0.000591901 0.000488320 0.000168579 7 1 -0.000061810 0.000022413 0.000015875 8 1 -0.000144720 0.000110762 -0.000138889 9 6 0.000119759 -0.000396711 -0.000074209 10 1 -0.000075065 -0.000093026 -0.000138648 11 6 0.000007648 -0.000116730 0.000025071 12 1 0.000005196 -0.000004841 0.000005046 13 1 -0.000000961 -0.000010151 0.000007334 14 6 0.000591896 0.000488300 -0.000168581 15 1 0.000061809 0.000022414 -0.000015875 16 1 0.000144712 0.000110755 0.000138872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591901 RMS 0.000193605 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 10.36750 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542845 -0.011039 -0.277158 2 1 0 -1.841808 0.113519 -1.304526 3 6 0 -0.720571 1.115591 0.295179 4 1 0 -0.665957 1.032105 1.374995 5 1 0 -1.193928 2.064534 0.061653 6 6 0 -1.873391 -1.108444 0.369038 7 1 0 -2.441913 -1.890671 -0.097015 8 1 0 -1.584559 -1.273120 1.390787 9 6 0 1.542844 -0.011041 0.277158 10 1 0 1.841806 0.113518 1.304526 11 6 0 0.720571 1.115590 -0.295181 12 1 0 0.665957 1.032102 -1.374996 13 1 0 1.193929 2.064532 -0.061656 14 6 0 1.873391 -1.108445 -0.369037 15 1 0 2.441912 -1.890672 0.097018 16 1 0 1.584560 -1.273122 -1.390786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.507648 2.195536 0.000000 4 H 2.141656 3.066962 1.084414 0.000000 5 H 2.131793 2.468330 1.085860 1.752007 0.000000 6 C 1.315722 2.072439 2.506149 2.655521 3.259439 7 H 2.091360 2.415571 3.486323 3.723365 4.150456 8 H 2.092039 3.041982 2.766365 2.481560 3.613741 9 C 3.135083 3.738062 2.528373 2.678096 3.441566 10 H 3.738061 4.513996 2.930649 2.671636 3.816657 11 C 2.528373 2.930650 1.557375 2.172307 2.166364 12 H 2.678096 2.671638 2.172307 3.055559 2.566914 13 H 3.441566 3.816658 2.166364 2.566914 2.391039 14 C 3.589347 4.021324 3.480828 3.751252 4.434156 15 H 4.421687 4.932683 4.367859 4.453617 5.372545 16 H 3.551575 3.697325 3.723179 4.245991 4.579249 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074483 1.824823 0.000000 9 C 3.589345 4.421686 3.551572 0.000000 10 H 4.021320 4.932680 3.697320 1.077209 0.000000 11 C 3.480827 4.367858 3.723177 1.507648 2.195536 12 H 3.751251 4.453616 4.245989 2.141656 3.066962 13 H 4.434155 5.372544 4.579248 2.131793 2.468331 14 C 3.818787 4.394056 3.883493 1.315722 2.072439 15 H 4.394055 4.887678 4.274070 2.091360 2.415571 16 H 3.883494 4.274073 4.216689 2.092039 3.041982 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 H 1.085860 1.752007 0.000000 14 C 2.506149 2.655521 3.259438 0.000000 15 H 3.486323 3.723365 4.150456 1.073453 0.000000 16 H 2.766365 2.481559 3.613740 1.074483 1.824823 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): 5.1566060 2.5284729 1.9211441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.8143392340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690884474 A.U. after 10 cycles Convg = 0.2633D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.38D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106651 -0.000424556 0.000070809 2 1 0.000081562 -0.000103878 0.000178793 3 6 -0.000015513 -0.000084817 -0.000046089 4 1 -0.000008717 0.000000515 -0.000010651 5 1 0.000001619 -0.000011036 -0.000012206 6 6 -0.000472361 0.000488171 0.000166166 7 1 -0.000051051 0.000014955 0.000019603 8 1 -0.000138608 0.000120641 -0.000181374 9 6 0.000106651 -0.000424533 -0.000070808 10 1 -0.000081557 -0.000103872 -0.000178779 11 6 0.000015516 -0.000084812 0.000046090 12 1 0.000008717 0.000000516 0.000010651 13 1 -0.000001619 -0.000011036 0.000012206 14 6 0.000472359 0.000488154 -0.000166169 15 1 0.000051050 0.000014955 -0.000019603 16 1 0.000138602 0.000120635 0.000181359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488171 RMS 0.000184274 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 = 10.68158 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541842 -0.016597 -0.278173 2 1 0 -1.819717 0.094770 -1.313017 3 6 0 -0.721331 1.112083 0.292607 4 1 0 -0.670760 1.032408 1.372972 5 1 0 -1.194648 2.059964 0.054211 6 6 0 -1.896829 -1.099893 0.378748 7 1 0 -2.464555 -1.883468 -0.085970 8 1 0 -1.630002 -1.251178 1.408622 9 6 0 1.541842 -0.016598 0.278174 10 1 0 1.819716 0.094769 1.313018 11 6 0 0.721332 1.112082 -0.292608 12 1 0 0.670761 1.032406 -1.372973 13 1 0 1.194650 2.059963 -0.054214 14 6 0 1.896829 -1.099895 -0.378747 15 1 0 2.464554 -1.883470 0.085972 16 1 0 1.630003 -1.251180 -1.408621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195315 0.000000 4 H 2.141373 3.068193 1.084479 0.000000 5 H 2.131462 2.474270 1.085974 1.751988 0.000000 6 C 1.315710 2.072495 2.506403 2.653005 3.253165 7 H 2.091304 2.415551 3.486471 3.721364 4.145235 8 H 2.092186 3.042185 2.766980 2.477132 3.603835 9 C 3.133469 3.720802 2.529048 2.682276 3.442477 10 H 3.720801 4.487932 2.921145 2.661809 3.812214 11 C 2.529048 2.921145 1.556841 2.172194 2.165582 12 H 2.682276 2.661810 2.172194 3.056124 2.563685 13 H 3.442477 3.812214 2.165582 2.563685 2.391757 14 C 3.606676 4.014075 3.492610 3.769317 4.441778 15 H 4.434978 4.921949 4.377888 4.470896 5.379725 16 H 3.586462 3.704226 3.742722 4.271481 4.591537 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074581 1.824849 0.000000 9 C 3.606675 4.434977 3.586460 0.000000 10 H 4.014073 4.921947 3.704223 1.077274 0.000000 11 C 3.492610 4.377887 3.742720 1.507629 2.195315 12 H 3.769316 4.470895 4.271479 2.141373 3.068193 13 H 4.441777 5.379725 4.591536 2.131462 2.474271 14 C 3.868545 4.440875 3.956780 1.315710 2.072495 15 H 4.440875 4.932107 4.349090 2.091304 2.415551 16 H 3.956782 4.349092 4.308653 2.092186 3.042185 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 H 1.085974 1.751988 0.000000 14 C 2.506403 2.653005 3.253164 0.000000 15 H 3.486471 3.721364 4.145235 1.073436 0.000000 16 H 2.766980 2.477132 3.603834 1.074581 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): 5.1929140 2.4944703 1.9087104 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.5864400436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.690988260 A.U. after 10 cycles Convg = 0.2625D-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=4652396. 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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.32D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101714 -0.000439230 0.000069810 2 1 0.000084996 -0.000109886 0.000215194 3 6 -0.000020469 -0.000060753 -0.000057337 4 1 -0.000011256 0.000003669 -0.000017909 5 1 0.000003954 -0.000014427 -0.000014083 6 6 -0.000383572 0.000483789 0.000160035 7 1 -0.000042418 0.000010729 0.000023597 8 1 -0.000132511 0.000126104 -0.000219588 9 6 0.000101713 -0.000439213 -0.000069809 10 1 -0.000084992 -0.000109882 -0.000215183 11 6 0.000020471 -0.000060750 0.000057338 12 1 0.000011256 0.000003670 0.000017909 13 1 -0.000003954 -0.000014427 0.000014083 14 6 0.000383572 0.000483777 -0.000160037 15 1 0.000042417 0.000010729 -0.000023596 16 1 0.000132507 0.000126100 0.000219576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483789 RMS 0.000179461 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.99572 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540058 -0.022843 -0.279121 2 1 0 -1.796078 0.073634 -1.321124 3 6 0 -0.722314 1.108953 0.289434 4 1 0 -0.676614 1.034333 1.370442 5 1 0 -1.195756 2.055289 0.044718 6 6 0 -1.919381 -1.091074 0.388760 7 1 0 -2.485509 -1.876879 -0.074103 8 1 0 -1.675270 -1.227244 1.426434 9 6 0 1.540058 -0.022844 0.279121 10 1 0 1.796077 0.073634 1.321124 11 6 0 0.722314 1.108952 -0.289435 12 1 0 0.676615 1.034331 -1.370443 13 1 0 1.195758 2.055288 -0.044721 14 6 0 1.919380 -1.091076 -0.388758 15 1 0 2.485508 -1.876880 0.074105 16 1 0 1.675271 -1.227246 -1.426433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.507621 2.195165 0.000000 4 H 2.141077 3.069311 1.084544 0.000000 5 H 2.131208 2.480498 1.086087 1.751971 0.000000 6 C 1.315700 2.072547 2.506582 2.650571 3.246783 7 H 2.091258 2.415549 3.486576 3.719404 4.139991 8 H 2.092315 3.042360 2.767438 2.472889 3.593619 9 C 3.130295 3.701337 2.529703 2.687423 3.443583 10 H 3.701336 4.459266 2.911797 2.653221 3.808837 11 C 2.529703 2.911798 1.556290 2.172040 2.164765 12 H 2.687423 2.653221 2.172040 3.056743 2.559455 13 H 3.443582 3.808837 2.164765 2.559455 2.393185 14 C 3.622273 4.003809 3.504086 3.788316 4.448774 15 H 4.446056 4.907459 4.387675 4.489396 5.386514 16 H 3.620118 3.708590 3.761706 4.297513 4.602404 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074663 1.824863 0.000000 9 C 3.622272 4.446055 3.620116 0.000000 10 H 4.003808 4.907458 3.708588 1.077323 0.000000 11 C 3.504086 4.387674 3.761706 1.507621 2.195165 12 H 3.788315 4.489395 4.297512 2.141077 3.069311 13 H 4.448774 5.386513 4.602403 2.131208 2.480498 14 C 3.916711 4.485482 4.029266 1.315700 2.072547 15 H 4.485482 4.973227 4.422997 2.091258 2.415549 16 H 4.029266 4.422998 4.400566 2.092315 3.042360 11 12 13 14 15 11 C 0.000000 12 H 1.084544 0.000000 13 H 1.086087 1.751971 0.000000 14 C 2.506582 2.650571 3.246783 0.000000 15 H 3.486576 3.719404 4.139991 1.073421 0.000000 16 H 2.767438 2.472889 3.593618 1.074663 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): 5.2295499 2.4628032 1.8970848 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.3790138037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691083732 A.U. after 10 cycles Convg = 0.2509D-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=4652396. 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= 8.63D-15 1.39D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101500 -0.000443878 0.000070804 2 1 0.000084989 -0.000111538 0.000244909 3 6 -0.000023356 -0.000043486 -0.000062221 4 1 -0.000012895 0.000005307 -0.000024854 5 1 0.000006723 -0.000018568 -0.000014166 6 6 -0.000317854 0.000476106 0.000150991 7 1 -0.000035688 0.000008703 0.000027128 8 1 -0.000125269 0.000127352 -0.000250566 9 6 0.000101498 -0.000443867 -0.000070803 10 1 -0.000084986 -0.000111535 -0.000244901 11 6 0.000023357 -0.000043485 0.000062222 12 1 0.000012895 0.000005308 0.000024854 13 1 -0.000006723 -0.000018568 0.000014166 14 6 0.000317855 0.000476097 -0.000150993 15 1 0.000035687 0.000008703 -0.000027128 16 1 0.000125266 0.000127349 0.000250557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476106 RMS 0.000176419 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.30984 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537711 -0.029616 -0.279886 2 1 0 -1.771368 0.050670 -1.328532 3 6 0 -0.723430 1.106075 0.285870 4 1 0 -0.683143 1.037426 1.367551 5 1 0 -1.197113 2.050488 0.033806 6 6 0 -1.941251 -1.082013 0.398842 7 1 0 -2.505226 -1.870683 -0.061737 8 1 0 -1.720318 -1.201746 1.443782 9 6 0 1.537710 -0.029617 0.279886 10 1 0 1.771368 0.050670 1.328532 11 6 0 0.723431 1.106074 -0.285871 12 1 0 0.683144 1.037424 -1.367552 13 1 0 1.197115 2.050487 -0.033809 14 6 0 1.941251 -1.082015 -0.398841 15 1 0 2.505225 -1.870685 0.061739 16 1 0 1.720318 -1.201748 -1.443781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.140775 3.070307 1.084606 0.000000 5 H 2.131019 2.486967 1.086198 1.751951 0.000000 6 C 1.315696 2.072596 2.506707 2.648255 3.240301 7 H 2.091221 2.415557 3.486649 3.717520 4.134715 8 H 2.092430 3.042511 2.767776 2.468893 3.583126 9 C 3.125949 3.680144 2.530334 2.693285 3.444801 10 H 3.680143 4.428427 2.902592 2.645720 3.806240 11 C 2.530334 2.902593 1.555730 2.171858 2.163932 12 H 2.693285 2.645720 2.171858 3.057373 2.554500 13 H 3.444801 3.806240 2.163932 2.554500 2.395182 14 C 3.636600 3.991345 3.515265 3.807836 4.455231 15 H 4.455510 4.890164 4.397221 4.508653 5.392929 16 H 3.652847 3.711294 3.780165 4.323669 4.612126 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074731 1.824868 0.000000 9 C 3.636600 4.455510 3.652846 0.000000 10 H 3.991344 4.890164 3.711293 1.077358 0.000000 11 C 3.515265 4.397221 3.780164 1.507623 2.195073 12 H 3.807835 4.508652 4.323668 2.140775 3.070307 13 H 4.455230 5.392929 4.612125 2.131019 2.486967 14 C 3.963599 4.528443 4.100814 1.315696 2.072596 15 H 4.528443 5.011972 4.495857 2.091221 2.415557 16 H 4.100815 4.495858 4.491769 2.092430 3.042511 11 12 13 14 15 11 C 0.000000 12 H 1.084606 0.000000 13 H 1.086198 1.751951 0.000000 14 C 2.506707 2.648255 3.240301 0.000000 15 H 3.486649 3.717520 4.134715 1.073407 0.000000 16 H 2.767776 2.468893 3.583126 1.074731 1.824868 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): 5.2670431 2.4329769 1.8860326 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.1880901624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691172541 A.U. after 10 cycles Convg = 0.2404D-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=4652396. 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.44D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104182 -0.000442343 0.000073496 2 1 0.000082001 -0.000109918 0.000268120 3 6 -0.000024764 -0.000031445 -0.000063190 4 1 -0.000013756 0.000005977 -0.000030501 5 1 0.000009215 -0.000022375 -0.000013285 6 6 -0.000267497 0.000466825 0.000139540 7 1 -0.000030551 0.000007927 0.000029819 8 1 -0.000116656 0.000125350 -0.000274657 9 6 0.000104180 -0.000442335 -0.000073495 10 1 -0.000081999 -0.000109916 -0.000268113 11 6 0.000024765 -0.000031444 0.000063190 12 1 0.000013756 0.000005978 0.000030501 13 1 -0.000009215 -0.000022375 0.000013285 14 6 0.000267498 0.000466819 -0.000139542 15 1 0.000030550 0.000007927 -0.000029819 16 1 0.000116654 0.000125348 0.000274651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466825 RMS 0.000173891 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 11.62394 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534972 -0.036798 -0.280391 2 1 0 -1.745942 0.026289 -1.335028 3 6 0 -0.724619 1.103348 0.282071 4 1 0 -0.690071 1.041337 1.364410 5 1 0 -1.198616 2.045536 0.021946 6 6 0 -1.962627 -1.072718 0.408841 7 1 0 -2.524085 -1.864702 -0.049089 8 1 0 -1.765156 -1.174990 1.460369 9 6 0 1.534971 -0.036799 0.280391 10 1 0 1.745942 0.026289 1.335028 11 6 0 0.724620 1.103347 -0.282072 12 1 0 0.690071 1.041335 -1.364411 13 1 0 1.198617 2.045535 -0.021948 14 6 0 1.962627 -1.072720 -0.408840 15 1 0 2.524083 -1.864704 0.049091 16 1 0 1.765156 -1.174992 -1.460368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.140468 3.071181 1.084664 0.000000 5 H 2.130881 2.493652 1.086304 1.751925 0.000000 6 C 1.315698 2.072643 2.506790 2.646081 3.233714 7 H 2.091191 2.415573 3.486698 3.715730 4.129392 8 H 2.092537 3.042645 2.768018 2.465182 3.572368 9 C 3.120741 3.657589 2.530946 2.699683 3.446072 10 H 3.657588 4.395732 2.893518 2.639194 3.804203 11 C 2.530946 2.893518 1.555169 2.171658 2.163096 12 H 2.699683 2.639194 2.171658 3.057982 2.549028 13 H 3.446072 3.804203 2.163096 2.549028 2.397635 14 C 3.650045 3.977327 3.526176 3.827592 4.461228 15 H 4.463824 4.870807 4.406549 4.528347 5.399000 16 H 3.684925 3.713031 3.798145 4.349669 4.620931 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074786 1.824867 0.000000 9 C 3.650045 4.463824 3.684925 0.000000 10 H 3.977327 4.870806 3.713030 1.077380 0.000000 11 C 3.526176 4.406549 3.798145 1.507636 2.195032 12 H 3.827591 4.528347 4.349669 2.140468 3.071181 13 H 4.461227 5.399000 4.620930 2.130881 2.493652 14 C 4.009517 4.570256 4.171423 1.315698 2.072643 15 H 4.570256 5.049123 4.567821 2.091191 2.415573 16 H 4.171423 4.567821 4.581900 2.092537 3.042645 11 12 13 14 15 11 C 0.000000 12 H 1.084664 0.000000 13 H 1.086304 1.751925 0.000000 14 C 2.506790 2.646081 3.233714 0.000000 15 H 3.486698 3.715730 4.129392 1.073393 0.000000 16 H 2.768018 2.465182 3.572368 1.074786 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): 5.3058766 2.4045711 1.8753565 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 220.0101608125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691255547 A.U. after 10 cycles Convg = 0.2369D-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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-15 1.49D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108837 -0.000437059 0.000077427 2 1 0.000076697 -0.000105957 0.000286100 3 6 -0.000025108 -0.000023023 -0.000061701 4 1 -0.000013997 0.000006036 -0.000034687 5 1 0.000011206 -0.000025452 -0.000011880 6 6 -0.000226199 0.000456690 0.000126034 7 1 -0.000026591 0.000007774 0.000031615 8 1 -0.000106772 0.000120989 -0.000293303 9 6 0.000108836 -0.000437054 -0.000077426 10 1 -0.000076697 -0.000105956 -0.000286096 11 6 0.000025108 -0.000023022 0.000061701 12 1 0.000013997 0.000006036 0.000034687 13 1 -0.000011206 -0.000025452 0.000011880 14 6 0.000226200 0.000456686 -0.000126035 15 1 0.000026591 0.000007774 -0.000031615 16 1 0.000106771 0.000120988 0.000293298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456690 RMS 0.000171341 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 11.93801 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531970 -0.044303 -0.280582 2 1 0 -1.720060 0.000785 -1.340470 3 6 0 -0.725837 1.100692 0.278145 4 1 0 -0.697208 1.045813 1.361095 5 1 0 -1.200193 2.040414 0.009469 6 6 0 -1.983655 -1.063192 0.418656 7 1 0 -2.542370 -1.858802 -0.036303 8 1 0 -1.809805 -1.147187 1.476005 9 6 0 1.531970 -0.044304 0.280582 10 1 0 1.720060 0.000785 1.340470 11 6 0 0.725838 1.100692 -0.278146 12 1 0 0.697209 1.045811 -1.361096 13 1 0 1.200194 2.040413 -0.009471 14 6 0 1.983654 -1.063194 -0.418655 15 1 0 2.542369 -1.858804 0.036305 16 1 0 1.809805 -1.147190 -1.476003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507660 2.195038 0.000000 4 H 2.140159 3.071932 1.084717 0.000000 5 H 2.130786 2.500537 1.086405 1.751889 0.000000 6 C 1.315708 2.072692 2.506840 2.644058 3.227014 7 H 2.091169 2.415597 3.486729 3.714045 4.124006 8 H 2.092640 3.042766 2.768179 2.461773 3.561342 9 C 3.114905 3.633943 2.531544 2.706491 3.447356 10 H 3.633943 4.361407 2.884570 2.633571 3.802569 11 C 2.531544 2.884570 1.554612 2.171447 2.162266 12 H 2.706491 2.633571 2.171447 3.058548 2.543190 13 H 3.447356 3.802569 2.162266 2.543190 2.400462 14 C 3.662897 3.962234 3.536846 3.847394 4.466828 15 H 4.471361 4.849936 4.415685 4.548266 5.404756 16 H 3.716564 3.714318 3.815690 4.375328 4.628988 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074832 1.824862 0.000000 9 C 3.662897 4.471361 3.716564 0.000000 10 H 3.962233 4.849936 3.714318 1.077392 0.000000 11 C 3.536846 4.415685 3.815690 1.507660 2.195038 12 H 3.847394 4.548266 4.375328 2.140159 3.071932 13 H 4.466828 5.404756 4.628988 2.130786 2.500537 14 C 4.054704 4.611299 4.241123 1.315708 2.072692 15 H 4.611299 5.085258 4.639025 2.091169 2.415597 16 H 4.241123 4.639025 4.670752 2.092640 3.042766 11 12 13 14 15 11 C 0.000000 12 H 1.084717 0.000000 13 H 1.086405 1.751889 0.000000 14 C 2.506840 2.644058 3.227014 0.000000 15 H 3.486729 3.714045 4.124005 1.073380 0.000000 16 H 2.768179 2.461773 3.561342 1.074832 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): 5.3464452 2.3772712 1.8649089 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.8425005137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691333018 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.53D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115036 -0.000429071 0.000082063 2 1 0.000069619 -0.000100243 0.000300114 3 6 -0.000024656 -0.000016901 -0.000058491 4 1 -0.000013752 0.000005686 -0.000037600 5 1 0.000012709 -0.000027755 -0.000010142 6 6 -0.000189268 0.000445548 0.000110636 7 1 -0.000023394 0.000007890 0.000032597 8 1 -0.000095729 0.000114846 -0.000307902 9 6 0.000115035 -0.000429067 -0.000082063 10 1 -0.000069619 -0.000100242 -0.000300111 11 6 0.000024656 -0.000016901 0.000058491 12 1 0.000013752 0.000005686 0.000037600 13 1 -0.000012709 -0.000027755 0.000010142 14 6 0.000189269 0.000445545 -0.000110637 15 1 0.000023394 0.000007890 -0.000032597 16 1 0.000095729 0.000114845 0.000307899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445548 RMS 0.000168501 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 = 0.31455 NET REACTION COORDINATE UP TO THIS POINT = 12.25255 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528798 -0.052083 -0.280422 2 1 0 -1.693876 -0.025674 -1.344770 3 6 0 -0.727058 1.098048 0.274160 4 1 0 -0.704433 1.050678 1.357656 5 1 0 -1.201797 2.035099 -0.003410 6 6 0 -2.004474 -1.053420 0.428236 7 1 0 -2.560326 -1.852873 -0.023450 8 1 0 -1.854347 -1.118442 1.490585 9 6 0 1.528798 -0.052084 0.280422 10 1 0 1.693876 -0.025674 1.344770 11 6 0 0.727059 1.098047 -0.274161 12 1 0 0.704434 1.050677 -1.357657 13 1 0 1.201798 2.035098 0.003408 14 6 0 2.004473 -1.053422 -0.428235 15 1 0 2.560325 -1.852875 0.023452 16 1 0 1.854346 -1.118445 -1.490584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507697 2.195091 0.000000 4 H 2.139850 3.072562 1.084766 0.000000 5 H 2.130727 2.507623 1.086502 1.751843 0.000000 6 C 1.315728 2.072748 2.506860 2.642188 3.220180 7 H 2.091155 2.415633 3.486744 3.712466 4.118536 8 H 2.092743 3.042883 2.768267 2.458670 3.550023 9 C 3.108607 3.609373 2.532139 2.713639 3.448629 10 H 3.609373 4.325563 2.875740 2.628799 3.801223 11 C 2.532139 2.875740 1.554063 2.171230 2.161448 12 H 2.713639 2.628799 2.171230 3.059056 2.537083 13 H 3.448629 3.801223 2.161448 2.537083 2.403605 14 C 3.675395 3.946402 3.547315 3.867146 4.472092 15 H 4.478405 4.827931 4.424668 4.568300 5.410233 16 H 3.747970 3.715547 3.832860 4.400559 4.636436 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074873 1.824856 0.000000 9 C 3.675395 4.478405 3.747970 0.000000 10 H 3.946402 4.827931 3.715547 1.077397 0.000000 11 C 3.547315 4.424668 3.832860 1.507697 2.195091 12 H 3.867146 4.568300 4.400559 2.139850 3.072562 13 H 4.472092 5.410233 4.636436 2.130727 2.507623 14 C 4.099414 4.651921 4.310057 1.315728 2.072748 15 H 4.651921 5.120866 4.709692 2.091155 2.415633 16 H 4.310057 4.709692 4.758338 2.092743 3.042883 11 12 13 14 15 11 C 0.000000 12 H 1.084766 0.000000 13 H 1.086502 1.751843 0.000000 14 C 2.506860 2.642188 3.220180 0.000000 15 H 3.486744 3.712466 4.118536 1.073368 0.000000 16 H 2.768267 2.458670 3.550023 1.074873 1.824856 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): 5.3891373 2.3508029 1.8545637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.6826960963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691404864 A.U. after 10 cycles Convg = 0.2491D-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=4652396. 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-15 1.56D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123220 -0.000419578 0.000087215 2 1 0.000061170 -0.000093258 0.000312089 3 6 -0.000023573 -0.000012012 -0.000053817 4 1 -0.000013120 0.000005027 -0.000039581 5 1 0.000013856 -0.000029413 -0.000008097 6 6 -0.000152668 0.000433732 0.000093077 7 1 -0.000020601 0.000008076 0.000032888 8 1 -0.000083612 0.000107427 -0.000320573 9 6 0.000123219 -0.000419576 -0.000087214 10 1 -0.000061170 -0.000093258 -0.000312087 11 6 0.000023574 -0.000012012 0.000053817 12 1 0.000013120 0.000005027 0.000039581 13 1 -0.000013856 -0.000029413 0.000008098 14 6 0.000152668 0.000433730 -0.000093078 15 1 0.000020601 0.000008076 -0.000032888 16 1 0.000083612 0.000107427 0.000320571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433732 RMS 0.000165595 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 12.56677 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525542 -0.060073 -0.279887 2 1 0 -1.667618 -0.052854 -1.347846 3 6 0 -0.728259 1.095376 0.270184 4 1 0 -0.711628 1.055780 1.354145 5 1 0 -1.203389 2.029592 -0.016478 6 6 0 -2.025113 -1.043424 0.437508 7 1 0 -2.578070 -1.846855 -0.010632 8 1 0 -1.898667 -1.088942 1.503979 9 6 0 1.525542 -0.060074 0.279887 10 1 0 1.667618 -0.052854 1.347846 11 6 0 0.728260 1.095375 -0.270185 12 1 0 0.711629 1.055778 -1.354146 13 1 0 1.203390 2.029591 0.016476 14 6 0 2.025112 -1.043426 -0.437507 15 1 0 2.578069 -1.846857 0.010634 16 1 0 1.898666 -1.088945 -1.503978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507747 2.195188 0.000000 4 H 2.139543 3.073067 1.084811 0.000000 5 H 2.130697 2.514882 1.086593 1.751784 0.000000 6 C 1.315753 2.072804 2.506849 2.640478 3.213217 7 H 2.091149 2.415678 3.486744 3.710999 4.112983 8 H 2.092839 3.042987 2.768276 2.455880 3.538426 9 C 3.102009 3.584109 2.532741 2.721045 3.449870 10 H 3.584109 4.288421 2.867057 2.624866 3.800085 11 C 2.532741 2.867057 1.553527 2.171012 2.160647 12 H 2.721045 2.624866 2.171012 3.059493 2.530802 13 H 3.449870 3.800085 2.160647 2.530802 2.407005 14 C 3.687678 3.930166 3.557577 3.886699 4.477044 15 H 4.485156 4.805182 4.433498 4.588292 5.415442 16 H 3.779177 3.717021 3.849629 4.425195 4.643348 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.687678 4.485156 3.779177 0.000000 10 H 3.930166 4.805182 3.717021 1.077392 0.000000 11 C 3.557577 4.433498 3.849629 1.507747 2.195188 12 H 3.886699 4.588292 4.425195 2.139543 3.073067 13 H 4.477044 5.415442 4.643348 2.130697 2.514882 14 C 4.143666 4.692228 4.378068 1.315753 2.072804 15 H 4.692228 5.156183 4.779715 2.091149 2.415678 16 H 4.378068 4.779715 4.844331 2.092839 3.042987 11 12 13 14 15 11 C 0.000000 12 H 1.084811 0.000000 13 H 1.086593 1.751784 0.000000 14 C 2.506849 2.640478 3.213217 0.000000 15 H 3.486744 3.710999 4.112983 1.073356 0.000000 16 H 2.768276 2.455880 3.538426 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4341291 2.3250614 1.8442658 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.5296770914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691470327 A.U. after 10 cycles Convg = 0.2500D-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=4652396. 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. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-15 1.57D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131969 -0.000405864 0.000091720 2 1 0.000051363 -0.000084684 0.000319848 3 6 -0.000021890 -0.000007930 -0.000047777 4 1 -0.000012118 0.000004120 -0.000040497 5 1 0.000014584 -0.000030283 -0.000005816 6 6 -0.000115356 0.000418123 0.000073730 7 1 -0.000017972 0.000008206 0.000032389 8 1 -0.000070236 0.000098311 -0.000329041 9 6 0.000131968 -0.000405863 -0.000091719 10 1 -0.000051363 -0.000084684 -0.000319846 11 6 0.000021890 -0.000007930 0.000047777 12 1 0.000012118 0.000004120 0.000040497 13 1 -0.000014584 -0.000030283 0.000005816 14 6 0.000115357 0.000418122 -0.000073731 15 1 0.000017972 0.000008206 -0.000032389 16 1 0.000070236 0.000098311 0.000329040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418123 RMS 0.000161546 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 12.88094 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522274 -0.068236 -0.278958 2 1 0 -1.641418 -0.080628 -1.349658 3 6 0 -0.729423 1.092633 0.266264 4 1 0 -0.718711 1.060995 1.350601 5 1 0 -1.204942 2.023881 -0.029588 6 6 0 -2.045662 -1.033197 0.446443 7 1 0 -2.595767 -1.840672 0.002105 8 1 0 -1.942799 -1.058770 1.516139 9 6 0 1.522273 -0.068237 0.278958 10 1 0 1.641418 -0.080628 1.349658 11 6 0 0.729424 1.092632 -0.266265 12 1 0 0.718712 1.060993 -1.350602 13 1 0 1.204943 2.023880 0.029586 14 6 0 2.045661 -1.033199 -0.446442 15 1 0 2.595766 -1.840674 -0.002103 16 1 0 1.942798 -1.058773 -1.516138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507811 2.195332 0.000000 4 H 2.139237 3.073449 1.084851 0.000000 5 H 2.130689 2.522311 1.086678 1.751711 0.000000 6 C 1.315786 2.072868 2.506811 2.638927 3.206110 7 H 2.091152 2.415740 3.486732 3.709643 4.107331 8 H 2.092934 3.043088 2.768213 2.453405 3.526534 9 C 3.095244 3.558298 2.533361 2.728662 3.451066 10 H 3.558298 4.250096 2.858526 2.621739 3.799084 11 C 2.533361 2.858526 1.553004 2.170795 2.159863 12 H 2.728662 2.621739 2.170795 3.059850 2.524416 13 H 3.451066 3.799084 2.159863 2.524416 2.410611 14 C 3.699914 3.913789 3.567661 3.905991 4.481732 15 H 4.491819 4.781987 4.442206 4.608172 5.420417 16 H 3.810315 3.719017 3.866040 4.449184 4.649822 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074934 1.824839 0.000000 9 C 3.699914 4.491819 3.810315 0.000000 10 H 3.913789 4.781986 3.719017 1.077380 0.000000 11 C 3.567661 4.442206 3.866040 1.507811 2.195332 12 H 3.905991 4.608172 4.449184 2.139237 3.073449 13 H 4.481732 5.420417 4.649822 2.130689 2.522311 14 C 4.187621 4.732448 4.445244 1.315786 2.072868 15 H 4.732448 5.191535 4.849227 2.091152 2.415740 16 H 4.445244 4.849227 4.928749 2.092934 3.043088 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 H 1.086678 1.751711 0.000000 14 C 2.506811 2.638927 3.206110 0.000000 15 H 3.486732 3.709643 4.107331 1.073344 0.000000 16 H 2.768213 2.453405 3.526533 1.074934 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): 5.4817091 2.2998689 1.8339331 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.3816331546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691528554 A.U. after 10 cycles Convg = 0.2468D-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=4652396. 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= 6.82D-15 1.57D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142456 -0.000389710 0.000095785 2 1 0.000040430 -0.000074949 0.000325595 3 6 -0.000019680 -0.000003985 -0.000040356 4 1 -0.000010796 0.000002997 -0.000040619 5 1 0.000015013 -0.000030480 -0.000003258 6 6 -0.000074331 0.000399980 0.000052016 7 1 -0.000015303 0.000008177 0.000031166 8 1 -0.000055662 0.000087969 -0.000335752 9 6 0.000142455 -0.000389709 -0.000095785 10 1 -0.000040430 -0.000074949 -0.000325594 11 6 0.000019681 -0.000003985 0.000040356 12 1 0.000010796 0.000002997 0.000040619 13 1 -0.000015013 -0.000030480 0.000003259 14 6 0.000074332 0.000399979 -0.000052017 15 1 0.000015303 0.000008177 -0.000031166 16 1 0.000055662 0.000087969 0.000335752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399980 RMS 0.000157140 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 13.19507 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519075 -0.076527 -0.277620 2 1 0 -1.615453 -0.108833 -1.350174 3 6 0 -0.730534 1.089774 0.262454 4 1 0 -0.725589 1.066187 1.347073 5 1 0 -1.206428 2.017959 -0.042569 6 6 0 -2.066197 -1.022738 0.455006 7 1 0 -2.613578 -1.834248 0.014698 8 1 0 -1.986726 -1.028038 1.527009 9 6 0 1.519075 -0.076527 0.277620 10 1 0 1.615453 -0.108833 1.350174 11 6 0 0.730534 1.089773 -0.262455 12 1 0 0.725589 1.066185 -1.347074 13 1 0 1.206430 2.017958 0.042566 14 6 0 2.066196 -1.022740 -0.455005 15 1 0 2.613577 -1.834250 -0.014696 16 1 0 1.986725 -1.028041 -1.527008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195520 0.000000 4 H 2.138935 3.073706 1.084887 0.000000 5 H 2.130697 2.529897 1.086758 1.751622 0.000000 6 C 1.315826 2.072936 2.506747 2.637541 3.198847 7 H 2.091165 2.415819 3.486709 3.708402 4.101566 8 H 2.093025 3.043182 2.768076 2.451249 3.514333 9 C 3.088470 3.532142 2.534014 2.736429 3.452211 10 H 3.532142 4.210776 2.850166 2.619381 3.798156 11 C 2.534014 2.850166 1.552497 2.170583 2.159098 12 H 2.736429 2.619381 2.170583 3.060121 2.517995 13 H 3.452211 3.798156 2.159098 2.517995 2.414359 14 C 3.712271 3.897575 3.577591 3.924941 4.486204 15 H 4.498614 4.758703 4.450820 4.627848 5.425194 16 H 3.841482 3.721814 3.882113 4.472446 4.655953 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074957 1.824829 0.000000 9 C 3.712271 4.498614 3.841482 0.000000 10 H 3.897575 4.758703 3.721814 1.077360 0.000000 11 C 3.577591 4.450820 3.882113 1.507891 2.195520 12 H 3.924941 4.627848 4.472446 2.138935 3.073706 13 H 4.486204 5.425194 4.655953 2.130697 2.529897 14 C 4.231406 4.772782 4.511606 1.315826 2.072936 15 H 4.772782 5.227237 4.918294 2.091165 2.415819 16 H 4.511606 4.918294 5.011520 2.093025 3.043182 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 H 1.086758 1.751622 0.000000 14 C 2.506747 2.637541 3.198847 0.000000 15 H 3.486709 3.708402 4.101566 1.073334 0.000000 16 H 2.768076 2.451249 3.514333 1.074957 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5321610 2.2750692 1.8234918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.2369722161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691578378 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=4652396. 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 2.13D+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= 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. 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= 6.49D-15 1.56D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154283 -0.000370152 0.000099005 2 1 0.000028434 -0.000064032 0.000328228 3 6 -0.000016947 0.000000120 -0.000031516 4 1 -0.000009151 0.000001708 -0.000039803 5 1 0.000015083 -0.000029854 -0.000000477 6 6 -0.000028354 0.000378020 0.000027813 7 1 -0.000012446 0.000007869 0.000029073 8 1 -0.000039830 0.000076321 -0.000339616 9 6 0.000154282 -0.000370152 -0.000099004 10 1 -0.000028434 -0.000064032 -0.000328227 11 6 0.000016948 0.000000120 0.000031516 12 1 0.000009151 0.000001708 0.000039802 13 1 -0.000015083 -0.000029854 0.000000477 14 6 0.000028355 0.000378019 -0.000027813 15 1 0.000012446 0.000007869 -0.000029073 16 1 0.000039830 0.000076321 0.000339616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378020 RMS 0.000152154 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.50927 # OF POINTS ALONG THE PATH = 43 # 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 -1.516047 -0.084895 -0.275858 2 1 0 -1.589933 -0.137286 -1.349375 3 6 0 -0.731570 1.086744 0.258819 4 1 0 -0.732143 1.071194 1.343625 5 1 0 -1.207819 2.011823 -0.055215 6 6 0 -2.086816 -1.012040 0.463159 7 1 0 -2.631700 -1.827485 0.027070 8 1 0 -2.030442 -0.996871 1.536549 9 6 0 1.516047 -0.084896 0.275858 10 1 0 1.589932 -0.137286 1.349375 11 6 0 0.731571 1.086743 -0.258820 12 1 0 0.732144 1.071192 -1.343626 13 1 0 1.207821 2.011822 0.055213 14 6 0 2.086815 -1.012042 -0.463158 15 1 0 2.631698 -1.827487 -0.027068 16 1 0 2.030441 -0.996874 -1.536548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.507986 2.195751 0.000000 4 H 2.138638 3.073838 1.084918 0.000000 5 H 2.130707 2.537623 1.086831 1.751514 0.000000 6 C 1.315872 2.073009 2.506659 2.636327 3.191409 7 H 2.091188 2.415916 3.486679 3.707286 4.095667 8 H 2.093113 3.043270 2.767871 2.449427 3.501808 9 C 3.081880 3.505886 2.534721 2.744272 3.453301 10 H 3.505886 4.170707 2.841995 2.617727 3.797230 11 C 2.534721 2.841995 1.552009 2.170376 2.158347 12 H 2.744272 2.617727 2.170376 3.060303 2.511622 13 H 3.453301 3.797230 2.158347 2.511622 2.418162 14 C 3.724956 3.881887 3.587401 3.943458 4.490522 15 H 4.505809 4.735762 4.459377 4.647212 5.429824 16 H 3.872806 3.725726 3.897885 4.494905 4.661859 6 7 8 9 10 6 C 0.000000 7 H 1.073323 0.000000 8 H 1.074976 1.824817 0.000000 9 C 3.724956 4.505809 3.872806 0.000000 10 H 3.881887 4.735762 3.725726 1.077331 0.000000 11 C 3.587401 4.459377 3.897885 1.507986 2.195751 12 H 3.943458 4.647212 4.494905 2.138638 3.073838 13 H 4.490522 5.429824 4.661859 2.130707 2.537623 14 C 4.275190 4.813486 4.577211 1.315872 2.073009 15 H 4.813486 5.263676 4.987021 2.091188 2.415916 16 H 4.577211 4.987021 5.092612 2.093113 3.043270 11 12 13 14 15 11 C 0.000000 12 H 1.084918 0.000000 13 H 1.086831 1.751514 0.000000 14 C 2.506659 2.636327 3.191409 0.000000 15 H 3.486679 3.707286 4.095667 1.073323 0.000000 16 H 2.767871 2.449427 3.501808 1.074976 1.824817 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): 5.5858364 2.2504734 1.8128530 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 219.0937089331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691618444 A.U. after 10 cycles Convg = 0.2639D-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=4652396. 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= 1.68D+01 2.09D+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= 3.87D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.88D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-15 1.54D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.95 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 -0.000167207 -0.000347194 0.000101180 2 1 0.000015522 -0.000052109 0.000327179 3 6 -0.000013761 0.000004746 -0.000021451 4 1 -0.000007212 0.000000346 -0.000037897 5 1 0.000014713 -0.000028231 0.000002407 6 6 0.000023967 0.000351821 0.000001038 7 1 -0.000009253 0.000007141 0.000025985 8 1 -0.000022762 0.000063479 -0.000340121 9 6 0.000167206 -0.000347194 -0.000101180 10 1 -0.000015522 -0.000052109 -0.000327178 11 6 0.000013761 0.000004746 0.000021451 12 1 0.000007212 0.000000346 0.000037897 13 1 -0.000014713 -0.000028231 -0.000002407 14 6 -0.000023967 0.000351821 -0.000001039 15 1 0.000009253 0.000007141 -0.000025985 16 1 0.000022763 0.000063480 0.000340121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351821 RMS 0.000146816 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: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.82361 # 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 -1.513326 -0.093271 -0.273659 2 1 0 -1.565154 -0.165731 -1.347262 3 6 0 -0.732503 1.083467 0.255455 4 1 0 -0.738207 1.075786 1.340356 5 1 0 -1.209076 2.005474 -0.067236 6 6 0 -2.107643 -1.001097 0.470852 7 1 0 -2.650397 -1.820251 0.039102 8 1 0 -2.073923 -0.965447 1.544719 9 6 0 1.513326 -0.093272 0.273659 10 1 0 1.565154 -0.165731 1.347262 11 6 0 0.732504 1.083466 -0.255456 12 1 0 0.738207 1.075784 -1.340358 13 1 0 1.209078 2.005473 0.067234 14 6 0 2.107642 -1.001099 -0.470851 15 1 0 2.650395 -1.820252 -0.039100 16 1 0 2.073922 -0.965450 -1.544718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.508098 2.196020 0.000000 4 H 2.138352 3.073841 1.084944 0.000000 5 H 2.130706 2.545464 1.086898 1.751386 0.000000 6 C 1.315924 2.073082 2.506554 2.635306 3.183776 7 H 2.091221 2.416028 3.486646 3.706314 4.089606 8 H 2.093193 3.043345 2.767609 2.447965 3.488944 9 C 3.075741 3.479896 2.535507 2.752080 3.454333 10 H 3.479896 4.130289 2.834037 2.616655 3.796220 11 C 2.535507 2.834037 1.551540 2.170176 2.157605 12 H 2.752080 2.616655 2.170176 3.060396 2.505409 13 H 3.454333 3.796220 2.157605 2.505409 2.421890 14 C 3.738242 3.867217 3.597132 3.961411 4.494775 15 H 4.513764 4.713766 4.467925 4.666108 5.434381 16 H 3.904439 3.731141 3.913401 4.516455 4.667700 6 7 8 9 10 6 C 0.000000 7 H 1.073313 0.000000 8 H 1.074988 1.824800 0.000000 9 C 3.738242 4.513764 3.904439 0.000000 10 H 3.867217 4.713766 3.731141 1.077293 0.000000 11 C 3.597132 4.467925 3.913401 1.508098 2.196020 12 H 3.961411 4.666108 4.516455 2.138352 3.073841 13 H 4.494776 5.434381 4.667700 2.130706 2.545464 14 C 4.319194 4.854894 4.642120 1.315924 2.073082 15 H 4.854894 5.301369 5.055528 2.091221 2.416028 16 H 4.642120 5.055528 5.171967 2.093193 3.043345 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 H 1.086898 1.751386 0.000000 14 C 2.506554 2.635306 3.183776 0.000000 15 H 3.486646 3.706314 4.089606 1.073313 0.000000 16 H 2.767609 2.447965 3.488944 1.074988 1.824800 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): 5.6431863 2.2258427 1.8019035 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.9492951318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691647256 A.U. after 10 cycles Convg = 0.2813D-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=4652396. 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= 1.65D+01 2.06D+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= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.52D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 56.00 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 -0.000180253 -0.000320739 0.000102218 2 1 0.000001998 -0.000039503 0.000320782 3 6 -0.000010269 0.000010275 -0.000010672 4 1 -0.000005039 -0.000000904 -0.000034582 5 1 0.000013728 -0.000025302 0.000005121 6 6 0.000083788 0.000320715 -0.000028246 7 1 -0.000005538 0.000005798 0.000021685 8 1 -0.000004615 0.000049660 -0.000335591 9 6 0.000180252 -0.000320739 -0.000102218 10 1 -0.000001998 -0.000039504 -0.000320782 11 6 0.000010270 0.000010275 0.000010672 12 1 0.000005039 -0.000000904 0.000034582 13 1 -0.000013728 -0.000025302 -0.000005121 14 6 -0.000083788 0.000320715 0.000028245 15 1 0.000005538 0.000005798 -0.000021685 16 1 0.000004615 0.000049660 0.000335591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335591 RMS 0.000141274 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 14.13790 # 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 -1.511122 -0.101540 -0.271003 2 1 0 -1.541599 -0.193750 -1.343859 3 6 0 -0.733284 1.079834 0.252516 4 1 0 -0.743503 1.079607 1.337433 5 1 0 -1.210143 1.998930 -0.078162 6 6 0 -2.128836 -0.989913 0.478011 7 1 0 -2.670034 -1.812351 0.050601 8 1 0 -2.117068 -0.934074 1.551484 9 6 0 1.511122 -0.101541 0.271003 10 1 0 1.541599 -0.193750 1.343859 11 6 0 0.733285 1.079833 -0.252517 12 1 0 0.743503 1.079605 -1.337434 13 1 0 1.210145 1.998929 0.078160 14 6 0 2.128835 -0.989915 -0.478010 15 1 0 2.670033 -1.812353 -0.050599 16 1 0 2.117067 -0.934077 -1.551483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.508227 2.196315 0.000000 4 H 2.138086 3.073714 1.084965 0.000000 5 H 2.130669 2.553370 1.086959 1.751233 0.000000 6 C 1.315978 2.073145 2.506444 2.634514 3.175926 7 H 2.091263 2.416144 3.486618 3.705521 4.083348 8 H 2.093261 3.043395 2.767309 2.446919 3.475740 9 C 3.070461 3.454763 2.536405 2.759658 3.455312 10 H 3.454763 4.090224 2.826330 2.615945 3.795006 11 C 2.536405 2.826330 1.551091 2.169986 2.156862 12 H 2.759658 2.615945 2.169986 3.060408 2.499532 13 H 3.455312 3.795006 2.156862 2.499532 2.425331 14 C 3.752513 3.854304 3.606834 3.978577 4.499094 15 H 4.522999 4.693638 4.476516 4.684260 5.438971 16 H 3.936560 3.738587 3.928709 4.536917 4.673707 6 7 8 9 10 6 C 0.000000 7 H 1.073304 0.000000 8 H 1.074989 1.824772 0.000000 9 C 3.752513 4.522999 3.936560 0.000000 10 H 3.854304 4.693638 3.738587 1.077242 0.000000 11 C 3.606834 4.476516 3.928709 1.508227 2.196315 12 H 3.978577 4.684260 4.536917 2.138086 3.073714 13 H 4.499094 5.438971 4.673707 2.130669 2.553370 14 C 4.363684 4.897446 4.706342 1.315978 2.073145 15 H 4.897446 5.341026 5.123902 2.091263 2.416144 16 H 4.706342 5.123902 5.249410 2.093261 3.043395 11 12 13 14 15 11 C 0.000000 12 H 1.084965 0.000000 13 H 1.086959 1.751233 0.000000 14 C 2.506444 2.634514 3.175926 0.000000 15 H 3.486618 3.705521 4.083348 1.073304 0.000000 16 H 2.767309 2.446919 3.475740 1.074989 1.824772 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): 5.7047771 2.2008672 1.7904957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.8003059877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691663267 A.U. after 10 cycles Convg = 0.2976D-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=4652396. 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= 1.62D+01 2.03D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 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 -0.000191026 -0.000290587 0.000102120 2 1 -0.000011464 -0.000026858 0.000305730 3 6 -0.000006815 0.000017236 -0.000000337 4 1 -0.000002774 -0.000001692 -0.000029346 5 1 0.000011830 -0.000020592 0.000007122 6 6 0.000151928 0.000283576 -0.000059632 7 1 -0.000000990 0.000003598 0.000015879 8 1 0.000014145 0.000035319 -0.000322601 9 6 0.000191025 -0.000290587 -0.000102119 10 1 0.000011464 -0.000026858 -0.000305729 11 6 0.000006815 0.000017236 0.000000337 12 1 0.000002774 -0.000001692 0.000029346 13 1 -0.000011830 -0.000020592 -0.000007121 14 6 -0.000151928 0.000283576 0.000059631 15 1 0.000000991 0.000003598 -0.000015879 16 1 -0.000014145 0.000035320 0.000322601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322601 RMS 0.000135455 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510634 -0.101837 -0.270833 2 1 0 -1.540457 -0.194920 -1.343235 3 6 0 -0.733351 1.080052 0.252311 4 1 0 -0.743871 1.080316 1.337188 5 1 0 -1.210305 1.998852 -0.078926 6 6 0 -2.128335 -0.989834 0.478008 7 1 0 -2.668978 -1.812777 0.050902 8 1 0 -2.117175 -0.933107 1.551029 9 6 0 1.510634 -0.101838 0.270834 10 1 0 1.540457 -0.194920 1.343236 11 6 0 0.733352 1.080052 -0.252312 12 1 0 0.743872 1.080314 -1.337190 13 1 0 1.210307 1.998851 0.078924 14 6 0 2.128335 -0.989836 -0.478007 15 1 0 2.668978 -1.812780 -0.050899 16 1 0 2.117174 -0.933110 -1.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508215 2.196075 0.000000 4 H 2.138024 3.073345 1.084929 0.000000 5 H 2.130709 2.553452 1.086921 1.751185 0.000000 6 C 1.315620 2.072297 2.506262 2.634474 3.175720 7 H 2.091074 2.415500 3.486500 3.705477 4.083271 8 H 2.092387 3.042087 2.766667 2.446541 3.474989 9 C 3.069440 3.452976 2.536272 2.759963 3.455248 10 H 3.452976 4.087684 2.825929 2.616184 3.794980 11 C 2.536272 2.825929 1.551083 2.169954 2.156863 12 H 2.759963 2.616184 2.169953 3.060339 2.499150 13 H 3.455248 3.794980 2.156863 2.499150 2.425753 14 C 3.751474 3.852343 3.606528 3.978697 4.498670 15 H 4.521599 4.691156 4.476188 4.684478 5.438581 16 H 3.935848 3.737161 3.928147 4.536657 4.672858 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074577 1.824470 0.000000 9 C 3.751474 4.521597 3.935849 0.000000 10 H 3.852343 4.691155 3.737161 1.076848 0.000000 11 C 3.606528 4.476186 3.928148 1.508215 2.196075 12 H 3.978697 4.684477 4.536658 2.138024 3.073345 13 H 4.498671 5.438580 4.672859 2.130709 2.553452 14 C 4.362706 4.896038 4.705801 1.315620 2.072298 15 H 4.896039 5.338927 5.123208 2.091076 2.415501 16 H 4.705800 5.123207 5.249045 2.092386 3.042086 11 12 13 14 15 11 C 0.000000 12 H 1.084929 0.000000 13 H 1.086921 1.751185 0.000000 14 C 2.506262 2.634473 3.175720 0.000000 15 H 3.486501 3.705479 4.083272 1.073292 0.000000 16 H 2.766667 2.446541 3.474988 1.074576 1.824470 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): 5.7049316 2.2019395 1.7910396 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 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 218.8304788402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687145. SCF Done: E(RHF) = -231.691664228 A.U. after 8 cycles Convg = 0.2421D-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=4652396. 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= 1.62D+01 2.03D+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= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 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 0.000004072 -0.000016888 0.000005831 2 1 0.000004163 -0.000005017 0.000001236 3 6 -0.000001568 -0.000007718 -0.000005753 4 1 -0.000000895 0.000000605 -0.000000642 5 1 -0.000000100 -0.000001303 -0.000001785 6 6 -0.000043880 0.000022816 0.000013865 7 1 -0.000003146 0.000001835 0.000002262 8 1 -0.000007576 0.000005668 0.000000836 9 6 -0.000004076 -0.000016898 -0.000005458 10 1 -0.000004169 -0.000004994 -0.000001550 11 6 0.000001568 -0.000007690 0.000005801 12 1 0.000000894 0.000000611 0.000000591 13 1 0.000000093 -0.000001321 0.000001778 14 6 0.000044626 0.000021645 -0.000012291 15 1 0.000002419 0.000002941 -0.000002821 16 1 0.000007576 0.000005707 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044626 RMS 0.000011577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0000805973 Magnitude of analytic gradient = 0.0000802102 Magnitude of difference = 0.0000019965 Angle between gradients (degrees)= 1.3957 Pt 46 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31492 NET REACTION COORDINATE UP TO THIS POINT = 14.45283 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000811 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31430 3 -0.00465 0.62851 4 -0.00964 0.94272 5 -0.01550 1.25690 6 -0.02165 1.57107 7 -0.02766 1.88521 8 -0.03323 2.19930 9 -0.03820 2.51329 10 -0.04253 2.82717 11 -0.04628 3.14104 12 -0.04953 3.45503 13 -0.05238 3.76916 14 -0.05489 4.08337 15 -0.05711 4.39761 16 -0.05906 4.71187 17 -0.06078 5.02613 18 -0.06230 5.34040 19 -0.06363 5.65466 20 -0.06480 5.96893 21 -0.06583 6.28320 22 -0.06674 6.59746 23 -0.06753 6.91174 24 -0.06823 7.22603 25 -0.06883 7.54033 26 -0.06935 7.85461 27 -0.06980 8.16890 28 -0.07018 8.48312 29 -0.07050 8.79736 30 -0.07077 9.11153 31 -0.07098 9.42563 32 -0.07117 9.73964 33 -0.07132 10.05359 34 -0.07145 10.36750 35 -0.07156 10.68158 36 -0.07167 10.99572 37 -0.07176 11.30984 38 -0.07185 11.62394 39 -0.07193 11.93801 40 -0.07201 12.25255 41 -0.07208 12.56677 42 -0.07215 12.88094 43 -0.07221 13.19507 44 -0.07226 13.50927 45 -0.07230 13.82361 46 -0.07233 14.13790 47 -0.07234 14.45283 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510634 -0.101837 -0.270833 2 1 0 -1.540457 -0.194920 -1.343235 3 6 0 -0.733351 1.080052 0.252311 4 1 0 -0.743871 1.080316 1.337188 5 1 0 -1.210305 1.998852 -0.078926 6 6 0 -2.128335 -0.989834 0.478008 7 1 0 -2.668978 -1.812777 0.050902 8 1 0 -2.117175 -0.933107 1.551029 9 6 0 1.510634 -0.101838 0.270834 10 1 0 1.540457 -0.194920 1.343236 11 6 0 0.733352 1.080052 -0.252312 12 1 0 0.743872 1.080314 -1.337190 13 1 0 1.210307 1.998851 0.078924 14 6 0 2.128335 -0.989836 -0.478007 15 1 0 2.668978 -1.812780 -0.050899 16 1 0 2.117174 -0.933110 -1.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508215 2.196075 0.000000 4 H 2.138024 3.073345 1.084929 0.000000 5 H 2.130709 2.553452 1.086921 1.751185 0.000000 6 C 1.315620 2.072297 2.506262 2.634474 3.175720 7 H 2.091074 2.415500 3.486500 3.705477 4.083271 8 H 2.092387 3.042087 2.766667 2.446541 3.474989 9 C 3.069440 3.452976 2.536272 2.759963 3.455248 10 H 3.452976 4.087684 2.825929 2.616184 3.794980 11 C 2.536272 2.825929 1.551083 2.169954 2.156863 12 H 2.759963 2.616184 2.169953 3.060339 2.499150 13 H 3.455248 3.794980 2.156863 2.499150 2.425753 14 C 3.751474 3.852343 3.606528 3.978697 4.498670 15 H 4.521599 4.691156 4.476188 4.684478 5.438581 16 H 3.935848 3.737161 3.928147 4.536657 4.672858 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074577 1.824470 0.000000 9 C 3.751474 4.521597 3.935849 0.000000 10 H 3.852343 4.691155 3.737161 1.076848 0.000000 11 C 3.606528 4.476186 3.928148 1.508215 2.196075 12 H 3.978697 4.684477 4.536658 2.138024 3.073345 13 H 4.498671 5.438580 4.672859 2.130709 2.553452 14 C 4.362706 4.896038 4.705801 1.315620 2.072298 15 H 4.896039 5.338927 5.123208 2.091076 2.415501 16 H 4.705800 5.123207 5.249045 2.092386 3.042086 11 12 13 14 15 11 C 0.000000 12 H 1.084929 0.000000 13 H 1.086921 1.751185 0.000000 14 C 2.506262 2.634473 3.175720 0.000000 15 H 3.486501 3.705479 4.083272 1.073292 0.000000 16 H 2.766667 2.446541 3.474988 1.074576 1.824470 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): 5.7049316 2.2019395 1.7910396 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59836 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35771 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35813 0.36384 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61890 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94701 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14938 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44132 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65962 Alpha virt. eigenvalues -- 1.72733 1.77107 1.97780 2.18740 2.25878 Alpha virt. eigenvalues -- 2.48883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266847 0.398168 0.267383 -0.050447 -0.048755 0.548920 2 H 0.398168 0.461297 -0.041281 0.002268 -0.000203 -0.040249 3 C 0.267383 -0.041281 5.458835 0.391211 0.387699 -0.078367 4 H -0.050447 0.002268 0.391211 0.500920 -0.023234 0.001949 5 H -0.048755 -0.000203 0.387699 -0.023234 0.503916 0.000600 6 C 0.548920 -0.040249 -0.078367 0.001949 0.000600 5.187319 7 H -0.051152 -0.002167 0.002629 0.000056 -0.000064 0.396367 8 H -0.055036 0.002329 -0.001972 0.002360 0.000077 0.399967 9 C 0.001659 0.000176 -0.090593 -0.001295 0.003922 0.000719 10 H 0.000176 0.000018 -0.000367 0.001947 -0.000026 0.000054 11 C -0.090593 -0.000367 0.248150 -0.041211 -0.044979 0.000824 12 H -0.001295 0.001947 -0.041211 0.002906 -0.001246 0.000086 13 H 0.003922 -0.000026 -0.044979 -0.001246 -0.001428 -0.000049 14 C 0.000719 0.000054 0.000824 0.000086 -0.000049 -0.000061 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000005 16 H 0.000031 0.000029 0.000000 0.000004 0.000000 0.000000 7 8 9 10 11 12 1 C -0.051152 -0.055036 0.001659 0.000176 -0.090593 -0.001295 2 H -0.002167 0.002329 0.000176 0.000018 -0.000367 0.001947 3 C 0.002629 -0.001972 -0.090593 -0.000367 0.248150 -0.041211 4 H 0.000056 0.002360 -0.001295 0.001947 -0.041211 0.002906 5 H -0.000064 0.000077 0.003922 -0.000026 -0.044979 -0.001246 6 C 0.396367 0.399967 0.000719 0.000054 0.000824 0.000086 7 H 0.467261 -0.021816 0.000006 0.000001 -0.000071 0.000001 8 H -0.021816 0.471943 0.000031 0.000029 0.000000 0.000004 9 C 0.000006 0.000031 5.266847 0.398168 0.267383 -0.050447 10 H 0.000001 0.000029 0.398168 0.461297 -0.041281 0.002268 11 C -0.000071 0.000000 0.267383 -0.041281 5.458836 0.391211 12 H 0.000001 0.000004 -0.050447 0.002268 0.391211 0.500920 13 H 0.000001 0.000000 -0.048755 -0.000203 0.387699 -0.023234 14 C 0.000005 0.000000 0.548920 -0.040249 -0.078367 0.001949 15 H 0.000000 0.000000 -0.051152 -0.002167 0.002629 0.000056 16 H 0.000000 0.000000 -0.055036 0.002329 -0.001972 0.002360 13 14 15 16 1 C 0.003922 0.000719 0.000006 0.000031 2 H -0.000026 0.000054 0.000001 0.000029 3 C -0.044979 0.000824 -0.000071 0.000000 4 H -0.001246 0.000086 0.000001 0.000004 5 H -0.001428 -0.000049 0.000001 0.000000 6 C -0.000049 -0.000061 0.000005 0.000000 7 H 0.000001 0.000005 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.048755 0.548920 -0.051152 -0.055036 10 H -0.000203 -0.040249 -0.002167 0.002329 11 C 0.387699 -0.078367 0.002629 -0.001972 12 H -0.023234 0.001949 0.000056 0.002360 13 H 0.503916 0.000600 -0.000064 0.000077 14 C 0.000600 5.187320 0.396367 0.399967 15 H -0.000064 0.396367 0.467261 -0.021816 16 H 0.000077 0.399967 -0.021816 0.471943 Mulliken atomic charges: 1 1 C -0.190554 2 H 0.218007 3 C -0.457890 4 H 0.213726 5 H 0.223768 6 C -0.418085 7 H 0.208944 8 H 0.202084 9 C -0.190554 10 H 0.218007 11 C -0.457890 12 H 0.213726 13 H 0.223768 14 C -0.418084 15 H 0.208944 16 H 0.202084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027454 3 C -0.020397 6 C -0.007057 9 C 0.027454 11 C -0.020397 14 C -0.007057 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012565 2 H 0.013360 3 C 0.101298 4 H -0.020465 5 H -0.042345 6 C -0.132773 7 H 0.032879 8 H 0.035480 9 C 0.012565 10 H 0.013360 11 C 0.101298 12 H -0.020465 13 H -0.042345 14 C -0.132772 15 H 0.032879 16 H 0.035480 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025925 2 H 0.000000 3 C 0.038489 4 H 0.000000 5 H 0.000000 6 C -0.064414 7 H 0.000000 8 H 0.000000 9 C 0.025925 10 H 0.000000 11 C 0.038489 12 H 0.000000 13 H 0.000000 14 C -0.064414 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8338 YY= -38.3571 ZZ= -36.2951 XY= 0.0000 XZ= 0.1912 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0052 YY= 0.4716 ZZ= 2.5336 XY= 0.0000 XZ= 0.1912 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8371 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2009 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.0590 YYZ= 0.0000 XYZ= 0.7267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.8923 YYYY= -251.7861 ZZZZ= -100.7151 XXXY= 0.0002 XXXZ= 38.1990 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 31.9247 ZZZY= 0.0000 XXYY= -133.8181 XXZZ= -120.4687 YYZZ= -62.2634 XXYZ= 0.0000 YYXZ= 13.5312 ZZXY= 0.0000 N-N= 2.188304788402D+02 E-N=-9.759144412762D+02 KE= 2.312795824583D+02 Exact polarizability: 51.786 0.000 60.104 -8.707 0.000 56.217 Approx polarizability: 37.989 0.000 50.697 -6.567 0.000 52.380 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004072 -0.000016888 0.000005831 2 1 0.000004163 -0.000005017 0.000001236 3 6 -0.000001568 -0.000007718 -0.000005753 4 1 -0.000000895 0.000000605 -0.000000642 5 1 -0.000000100 -0.000001303 -0.000001785 6 6 -0.000043880 0.000022816 0.000013865 7 1 -0.000003146 0.000001835 0.000002262 8 1 -0.000007576 0.000005668 0.000000836 9 6 -0.000004076 -0.000016898 -0.000005458 10 1 -0.000004169 -0.000004994 -0.000001550 11 6 0.000001568 -0.000007690 0.000005801 12 1 0.000000894 0.000000611 0.000000591 13 1 0.000000093 -0.000001321 0.000001778 14 6 0.000044626 0.000021645 -0.000012291 15 1 0.000002419 0.000002941 -0.000002821 16 1 0.000007576 0.000005707 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044626 RMS 0.000011577 This type of calculation cannot be archived. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 12:13:03 2011.