Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/31786/Gau-31698.inp -scrdir=/home/scan-user-1/run/31786/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31699. 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: EM64L-G09RevB.01 12-Aug-2010 13-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4747672.cx1/rwf --------------------------------------------------------- # irc=(maxpoints=120,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=120,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=120,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------------------- chair ts IRC exercise b ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07427 B2 1.07595 B3 1.38935 B4 1.07586 B5 1.38937 B6 1.07427 B7 1.07595 B8 2.02033 B9 1.07427 B10 1.07596 B11 1.38937 B12 1.07586 B13 1.38935 B14 1.07427 B15 1.07595 A1 113.81125 A2 118.87089 A3 118.19213 A4 120.49702 A5 118.8713 A6 119.01399 A7 101.85471 A8 96.42763 A9 100.57959 A10 101.85779 A11 118.19224 A12 120.49664 A13 118.86902 A14 119.01468 D1 148.0718 D2 -164.51013 D3 35.80708 D4 -35.81096 D5 177.78112 D6 68.4531 D7 66.37185 D8 -177.88564 D9 -54.97165 D10 -91.22914 D11 68.45317 D12 35.80758 D13 -177.78331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074269 3 1 0 0.984365 0.000000 -0.434388 4 6 0 -1.032600 -0.643442 -0.670830 5 1 0 -0.901969 -0.860425 -1.716451 6 6 0 -2.324917 -0.623463 -0.161064 7 1 0 -2.463173 -0.660600 0.903625 8 1 0 -3.113121 -1.098754 -0.718293 9 6 0 -2.830277 1.319529 -0.387175 10 1 0 -2.830412 1.319527 -1.461444 11 1 0 -3.814601 1.319485 0.047320 12 6 0 -1.797629 1.963026 0.283571 13 1 0 -1.928191 2.180046 1.329193 14 6 0 -0.505363 1.943042 -0.226279 15 1 0 -0.367227 1.980079 -1.290983 16 1 0 0.282873 2.418393 0.330845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074269 0.000000 3 H 1.075950 1.801394 0.000000 4 C 1.389350 2.127358 2.130274 0.000000 5 H 2.121340 3.056468 2.437678 1.075858 0.000000 6 C 2.412444 2.705548 3.378573 1.389368 2.121359 7 H 2.705578 2.555921 3.756619 2.127379 3.056483 8 H 3.378569 3.756603 4.251736 2.130289 2.437687 9 C 3.146669 3.447817 4.036691 2.676818 3.199617 10 H 3.447928 4.022714 4.165156 2.776770 2.921663 11 H 4.036640 4.164955 5.000316 3.479706 4.043059 12 C 2.676818 2.776715 3.479717 2.879206 3.574097 13 H 3.199574 2.921559 4.042994 3.574110 4.424200 14 C 2.020397 2.392118 2.457236 2.676845 3.199584 15 H 2.392113 3.106442 2.545833 2.776720 2.921547 16 H 2.457255 2.545844 2.631786 3.479749 4.043009 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.075952 1.801396 0.000000 9 C 2.020330 2.392036 2.457180 0.000000 10 H 2.392013 3.106335 2.545640 1.074269 0.000000 11 H 2.457159 2.545653 2.631752 1.075956 1.801388 12 C 2.676875 2.776838 3.479763 1.389370 2.127395 13 H 3.199675 2.921743 4.043116 2.121360 3.056494 14 C 3.146740 3.447992 4.036707 2.412442 2.705597 15 H 3.447854 4.022745 4.164988 2.705515 2.555909 16 H 4.036760 4.165218 5.000379 3.378573 3.756641 11 12 13 14 15 11 H 0.000000 12 C 2.130290 0.000000 13 H 2.437685 1.075858 0.000000 14 C 3.378570 1.389351 2.121345 0.000000 15 H 3.756572 2.127337 3.056455 1.074266 0.000000 16 H 4.251739 2.130278 2.437686 1.075947 1.801409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904117 4.0336642 2.4715561 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7544949211 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=4687208. SCF Done: E(RHF) = -231.619322407 A.U. after 10 cycles Convg = 0.6105D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D+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= 7.91D-01 2.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.83D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-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 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10051 -1.03221 -0.95522 -0.87201 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20679 0.28006 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41864 0.53024 0.53980 Alpha virt. eigenvalues -- 0.57306 0.57351 0.87998 0.88838 0.89372 Alpha virt. eigenvalues -- 0.93607 0.97948 0.98265 1.06953 1.07129 Alpha virt. eigenvalues -- 1.07487 1.09161 1.12132 1.14700 1.20021 Alpha virt. eigenvalues -- 1.26119 1.28941 1.29574 1.31543 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61263 1.62729 1.67667 Alpha virt. eigenvalues -- 1.77709 1.95842 2.00053 2.28235 2.30812 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373127 0.397073 0.387637 0.438481 -0.042374 -0.112829 2 H 0.397073 0.474420 -0.024087 -0.049723 0.002274 0.000553 3 H 0.387637 -0.024087 0.471739 -0.044463 -0.002376 0.003384 4 C 0.438481 -0.049723 -0.044463 5.303675 0.407674 0.438450 5 H -0.042374 0.002274 -0.002376 0.407674 0.468739 -0.042372 6 C -0.112829 0.000553 0.003384 0.438450 -0.042372 5.373137 7 H 0.000553 0.001855 -0.000042 -0.049719 0.002274 0.397070 8 H 0.003384 -0.000042 -0.000062 -0.044462 -0.002376 0.387636 9 C -0.018438 0.000461 0.000187 -0.055811 0.000217 0.093320 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021021 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055808 -0.006392 0.001083 -0.052637 0.000010 -0.055803 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093285 -0.021013 -0.010543 -0.055804 0.000216 -0.018434 15 H -0.021014 0.000960 -0.000563 -0.006392 0.000398 0.000461 16 H -0.010542 -0.000563 -0.000291 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003384 -0.018438 0.000461 0.000187 -0.055808 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006392 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049719 -0.044462 -0.055811 -0.006391 0.001083 -0.052637 5 H 0.002274 -0.002376 0.000217 0.000398 -0.000016 0.000010 6 C 0.397070 0.387636 0.093320 -0.021021 -0.010547 -0.055803 7 H 0.474417 -0.024087 -0.021019 0.000960 -0.000564 -0.006390 8 H -0.024087 0.471744 -0.010546 -0.000564 -0.000291 0.001083 9 C -0.021019 -0.010546 5.373138 0.397070 0.387635 0.438458 10 H 0.000960 -0.000564 0.397070 0.474421 -0.024088 -0.049716 11 H -0.000564 -0.000291 0.387635 -0.024088 0.471748 -0.044462 12 C -0.006390 0.001083 0.438458 -0.049716 -0.044462 5.303672 13 H 0.000398 -0.000016 -0.042372 0.002273 -0.002376 0.407674 14 C 0.000461 0.000187 -0.112830 0.000553 0.003384 0.438474 15 H -0.000005 -0.000011 0.000553 0.001855 -0.000042 -0.049726 16 H -0.000011 0.000000 0.003384 -0.000042 -0.000062 -0.044462 13 14 15 16 1 C 0.000216 0.093285 -0.021014 -0.010542 2 H 0.000398 -0.021013 0.000960 -0.000563 3 H -0.000016 -0.010543 -0.000563 -0.000291 4 C 0.000010 -0.055804 -0.006392 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000217 -0.018434 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112830 0.000553 0.003384 10 H 0.002273 0.000553 0.001855 -0.000042 11 H -0.002376 0.003384 -0.000042 -0.000062 12 C 0.407674 0.438474 -0.049726 -0.044462 13 H 0.468739 -0.042374 0.002274 -0.002376 14 C -0.042374 5.373126 0.397073 0.387638 15 H 0.002274 0.397073 0.474419 -0.024085 16 H -0.002376 0.387638 -0.024085 0.471733 Mulliken atomic charges: 1 1 C -0.433399 2 H 0.223842 3 H 0.218424 4 C -0.225055 5 H 0.207327 6 C -0.433408 7 H 0.223847 8 H 0.218422 9 C -0.433407 10 H 0.223845 11 H 0.218421 12 C -0.225058 13 H 0.207326 14 C -0.433399 15 H 0.223845 16 H 0.218425 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008867 4 C -0.017728 6 C 0.008861 9 C 0.008860 12 C -0.017731 14 C 0.008871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009737 3 H 0.018058 4 C -0.212466 5 H 0.027467 6 C 0.084195 7 H -0.009736 8 H 0.018043 9 C 0.084181 10 H -0.009738 11 H 0.018043 12 C -0.212472 13 H 0.027468 14 C 0.084200 15 H -0.009737 16 H 0.018058 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092493 2 H 0.000000 3 H 0.000000 4 C -0.184999 5 H 0.000000 6 C 0.092502 7 H 0.000000 8 H 0.000000 9 C 0.092486 10 H 0.000000 11 H 0.000000 12 C -0.185004 13 H 0.000000 14 C 0.092521 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 976.5362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2293 YY= -44.2124 ZZ= -36.4523 XY= 2.2397 XZ= -0.1733 YZ= 0.8561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7354 YY= -5.2477 ZZ= 2.5124 XY= 2.2397 XZ= -0.1733 YZ= 0.8561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 153.8085 YYY= -87.5110 ZZZ= 21.1746 XYY= 65.5224 XXY= -30.2425 XXZ= 7.5057 XZZ= 51.6517 YZZ= -24.3821 YYZ= 9.6907 XYZ= -1.7594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.9713 YYYY= -509.8506 ZZZZ= -99.6651 XXXY= 122.9729 XXXZ= -35.6138 YYYX= 144.2289 YYYZ= 2.9217 ZZZX= -33.2569 ZZZY= -3.3469 XXYY= -227.1042 XXZZ= -143.6663 YYZZ= -89.1366 XXYZ= 4.8362 YYXZ= -14.5273 ZZXY= 36.1157 N-N= 2.317544949211D+02 E-N=-1.001849015508D+03 KE= 2.312258873275D+02 Exact polarizability: 70.529 1.722 62.540 -0.733 7.676 51.803 Approx polarizability: 68.904 1.369 61.591 -1.158 9.674 48.453 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082227 -0.000039210 0.000035741 2 1 -0.000003679 -0.000012329 -0.000019973 3 1 0.000019195 0.000008535 -0.000033666 4 6 -0.000017393 0.000048111 0.000055614 5 1 0.000000624 -0.000006833 0.000008857 6 6 0.000084082 0.000025438 0.000049301 7 1 0.000014687 -0.000012804 -0.000018690 8 1 -0.000014003 -0.000003166 -0.000033994 9 6 0.000079862 0.000022689 -0.000034479 10 1 0.000005924 0.000020061 0.000019877 11 1 -0.000015865 -0.000004011 0.000031131 12 6 0.000015041 -0.000052368 -0.000055563 13 1 -0.000001805 0.000006308 -0.000009212 14 6 -0.000095102 -0.000010974 -0.000047803 15 1 -0.000007328 0.000009185 0.000017624 16 1 0.000017987 0.000001368 0.000035236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095102 RMS 0.000035234 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000020( 1) 3 H 1 0.000031( 2) 2 0.000047( 16) 4 C 1 -0.000078( 3) 2 0.000017( 17) 3 0.000016( 30) 0 5 H 4 -0.000007( 4) 1 0.000004( 18) 2 0.000015( 31) 0 6 C 4 -0.000095( 5) 1 -0.000026( 19) 2 0.000035( 32) 0 7 H 6 -0.000020( 6) 4 -0.000026( 20) 1 -0.000023( 33) 0 8 H 6 0.000029( 7) 4 -0.000032( 21) 1 -0.000029( 34) 0 9 C 6 -0.000002( 8) 4 -0.000025( 22) 1 0.000092( 35) 0 10 H 9 -0.000020( 9) 6 0.000036( 23) 4 -0.000022( 36) 0 11 H 9 0.000027( 10) 6 -0.000017( 24) 4 0.000042( 37) 0 12 C 9 -0.000103( 11) 6 -0.000030( 25) 4 0.000061( 38) 0 13 H 12 -0.000007( 12) 9 0.000002( 26) 6 -0.000015( 39) 0 14 C 12 -0.000080( 13) 9 -0.000037( 27) 6 0.000050( 40) 0 15 H 14 -0.000018( 14) 12 -0.000011( 28) 9 0.000017( 41) 0 16 H 14 0.000032( 15) 12 -0.000027( 29) 9 0.000034( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000103283 RMS 0.000040614 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 1.417736 -0.682897 0.193301 2 1 0 1.410108 -0.649922 1.266477 3 1 0 2.400604 -0.659054 -0.242823 4 6 0 0.389228 -1.301428 -0.476737 5 1 0 0.515942 -1.519463 -1.522629 6 6 0 -0.919109 -1.261930 0.032430 7 1 0 -1.047620 -1.331479 1.098356 8 1 0 -1.696945 -1.758683 -0.522449 9 6 0 -1.412541 0.636631 -0.193875 10 1 0 -1.420307 0.669609 -1.269236 11 1 0 -2.398363 0.660430 0.238884 12 6 0 -0.375802 1.305040 0.477664 13 1 0 -0.510281 1.521011 1.523015 14 6 0 0.900445 1.304575 -0.032786 15 1 0 1.048326 1.309203 -1.096251 16 1 0 1.699051 1.758464 0.526689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073709 0.000000 3 H 1.075548 1.805313 0.000000 4 C 1.374540 2.122605 2.124381 0.000000 5 H 2.111277 3.055282 2.435192 1.075865 0.000000 6 C 2.412882 2.706045 3.385221 1.404477 2.131643 7 H 2.705137 2.556015 3.760475 2.132218 3.057716 8 H 3.372069 3.752784 4.251739 2.136185 2.440175 9 C 3.146669 3.428585 4.027564 2.661288 3.183297 10 H 3.467387 4.022717 4.173515 2.790602 2.933480 11 H 4.045889 4.156612 5.000317 3.483054 4.043271 12 C 2.692496 2.762893 3.476377 2.879206 3.574101 13 H 3.215991 2.909752 4.042786 3.574113 4.424202 14 C 2.066095 2.401645 2.480006 2.692524 3.216001 15 H 2.401639 3.090557 2.535947 2.762897 2.909739 16 H 2.480026 2.535961 2.632246 3.476412 4.042803 6 7 8 9 10 6 C 0.000000 7 H 1.075895 0.000000 8 H 1.076886 1.797536 0.000000 9 C 1.974645 2.382538 2.434415 0.000000 10 H 2.382515 3.122298 2.555547 1.075895 0.000000 11 H 2.434396 2.555563 2.631297 1.076890 1.797528 12 C 2.661344 2.790669 3.483108 1.404480 2.132234 13 H 3.183354 2.933559 4.043326 2.131645 3.057727 14 C 3.146740 3.467452 4.045954 2.412882 2.705157 15 H 3.428621 4.022747 4.156643 2.706012 2.556003 16 H 4.027633 4.173578 5.000380 3.385221 3.760498 11 12 13 14 15 11 H 0.000000 12 C 2.136186 0.000000 13 H 2.440172 1.075865 0.000000 14 C 3.372070 1.374542 2.111282 0.000000 15 H 3.752753 2.122584 3.055269 1.073707 0.000000 16 H 4.251742 2.124384 2.435200 1.075546 1.805328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903160 4.0328293 2.4712263 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7532993480 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=4687208. SCF Done: E(RHF) = -231.620550290 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D+01 3.24D+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= 7.85D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-07 9.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 5.89D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.10D-08. Inverted reduced A of dimension 317 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 0.002011054 -0.012669116 0.000314582 2 1 -0.000275147 0.000493540 -0.000451049 3 1 -0.000051872 -0.000068812 -0.000059145 4 6 0.003437466 0.000965682 -0.000063183 5 1 0.000142180 -0.000022274 0.000025295 6 6 -0.005500322 0.011754761 0.000192490 7 1 0.000062830 -0.000371287 -0.000329564 8 1 0.000167115 0.000025015 0.000143955 9 6 0.001151805 -0.012916592 -0.000490014 10 1 -0.000171366 0.000343927 0.000321784 11 1 0.000176352 0.000068008 -0.000120988 12 6 0.003419546 0.000869159 0.000538083 13 1 0.000114000 0.000090736 -0.000007838 14 6 -0.004555336 0.011984278 -0.000490545 15 1 -0.000043533 -0.000579250 0.000427448 16 1 -0.000084772 0.000032226 0.000048690 ------------------------------------------------------------------- Cartesian Forces: Max 0.012916592 RMS 0.003800586 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000451( 1) 3 H 1 -0.000024( 2) 2 0.000153( 16) 4 C 1 -0.004514( 3) 2 0.000220( 17) 3 -0.000129( 30) 0 5 H 4 -0.000003( 4) 1 -0.000245( 18) 2 0.000148( 31) 0 6 C 4 0.005144( 5) 1 0.012176( 19) 2 -0.001198( 32) 0 7 H 6 -0.000322( 6) 4 -0.000068( 20) 1 -0.000679( 33) 0 8 H 6 -0.000208( 7) 4 -0.000003( 21) 1 0.000138( 34) 0 9 C 6 -0.000130( 8) 4 0.047525( 22) 1 0.023228( 35) 0 10 H 9 -0.000322( 9) 6 0.000763( 23) 4 0.000160( 36) 0 11 H 9 -0.000210( 10) 6 0.000152( 24) 4 -0.000049( 37) 0 12 C 9 0.005136( 11) 6 0.047950( 25) 4 -0.002576( 38) 0 13 H 12 -0.000003( 12) 9 0.000287( 26) 6 -0.000066( 39) 0 14 C 12 -0.004516( 13) 9 0.012426( 27) 6 0.022761( 40) 0 15 H 14 -0.000449( 14) 12 0.000065( 28) 9 -0.001001( 41) 0 16 H 14 -0.000023( 15) 12 -0.000200( 29) 9 -0.000034( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047950179 RMS 0.011975062 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # 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 1.421076 -0.705875 0.193182 2 1 0 1.404681 -0.639270 1.263810 3 1 0 2.402042 -0.660878 -0.244395 4 6 0 0.395498 -1.299605 -0.476684 5 1 0 0.518921 -1.520364 -1.522356 6 6 0 -0.928773 -1.240540 0.032172 7 1 0 -1.047394 -1.339876 1.098046 8 1 0 -1.695500 -1.759048 -0.520030 9 6 0 -1.410220 0.613282 -0.194123 10 1 0 -1.424327 0.677013 -1.269189 11 1 0 -2.397006 0.661568 0.236657 12 6 0 -0.369515 1.306578 0.478480 13 1 0 -0.508137 1.523276 1.523097 14 6 0 0.891841 1.326135 -0.033034 15 1 0 1.048662 1.297181 -1.093938 16 1 0 1.699167 1.760700 0.528367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072823 0.000000 3 H 1.075078 1.808280 0.000000 4 C 1.361266 2.117501 2.118525 0.000000 5 H 2.102462 3.053459 2.432702 1.075824 0.000000 6 C 2.415281 2.706190 3.392171 1.419900 2.142586 7 H 2.704455 2.555581 3.763216 2.136196 3.058173 8 H 3.366139 3.747948 4.251094 2.141317 2.442394 9 C 3.147446 3.408536 4.019869 2.645674 3.168317 10 H 3.485288 4.018952 4.181059 2.801222 2.944278 11 H 4.055803 4.147294 5.001113 3.486134 4.044451 12 C 2.708796 2.747879 3.474904 2.879196 3.575509 13 H 3.234138 2.898743 4.045207 3.575519 4.426440 14 C 2.111949 2.409902 2.504715 2.708817 3.234146 15 H 2.409897 3.071737 2.527322 2.747895 2.898746 16 H 2.504731 2.527342 2.637278 3.474931 4.045222 6 7 8 9 10 6 C 0.000000 7 H 1.077046 0.000000 8 H 1.077798 1.792740 0.000000 9 C 1.928640 2.369846 2.411545 0.000000 10 H 2.369836 3.132686 2.563038 1.077046 0.000000 11 H 2.411542 2.563050 2.631362 1.077798 1.792739 12 C 2.645708 2.801268 3.486162 1.419902 2.136195 13 H 3.168354 2.944335 4.044484 2.142588 3.058173 14 C 3.147492 3.485339 4.055842 2.415283 2.704454 15 H 3.408578 4.018995 4.147329 2.706194 2.555582 16 H 4.019915 4.181112 5.001152 3.392174 3.763217 11 12 13 14 15 11 H 0.000000 12 C 2.141316 0.000000 13 H 2.442395 1.075824 0.000000 14 C 3.366139 1.361267 2.102462 0.000000 15 H 3.747948 2.117502 3.053459 1.072823 0.000000 16 H 4.251095 2.118527 2.432704 1.075078 1.808280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883600 4.0305931 2.4695474 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7438426700 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=4687208. SCF Done: E(RHF) = -231.623972812 A.U. after 10 cycles Convg = 0.7406D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.05D+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= 7.70D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-07 9.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.88D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-12 4.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-14 2.39D-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 0.004127672 -0.022741866 0.000508025 2 1 -0.000446612 0.000829495 -0.000562125 3 1 0.000071589 -0.000339622 -0.000049165 4 6 0.005439438 0.001555824 -0.000306999 5 1 0.000247741 -0.000104688 0.000025645 6 6 -0.009664709 0.021371079 -0.000261067 7 1 0.000016440 -0.000506719 -0.000308564 8 1 0.000212603 0.000111018 0.000272435 9 6 0.002320422 -0.023336948 -0.000247490 10 1 -0.000278228 0.000436903 0.000290682 11 1 0.000272505 0.000019393 -0.000238882 12 6 0.005398722 0.001348722 0.001057474 13 1 0.000163622 0.000214671 0.000002898 14 6 -0.007724753 0.021775241 -0.000757422 15 1 -0.000042103 -0.000960651 0.000528262 16 1 -0.000114350 0.000328146 0.000046292 ------------------------------------------------------------------- Cartesian Forces: Max 0.023336948 RMS 0.006826884 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000562( 1) 3 H 1 0.000085( 2) 2 0.000033( 16) 4 C 1 -0.007566( 3) 2 0.000337( 17) 3 -0.000641( 30) 0 5 H 4 0.000026( 4) 1 -0.000370( 18) 2 0.000355( 31) 0 6 C 4 0.009221( 5) 1 0.022976( 19) 2 -0.002644( 32) 0 7 H 6 -0.000290( 6) 4 0.000010( 20) 1 -0.000920( 33) 0 8 H 6 -0.000346( 7) 4 0.000166( 21) 1 0.000131( 34) 0 9 C 6 -0.000243( 8) 4 0.088455( 22) 1 0.042520( 35) 0 10 H 9 -0.000291( 9) 6 0.001001( 23) 4 0.000321( 36) 0 11 H 9 -0.000346( 10) 6 0.000084( 24) 4 -0.000204( 37) 0 12 C 9 0.009217( 11) 6 0.088880( 25) 4 -0.005217( 38) 0 13 H 12 0.000026( 12) 9 0.000484( 26) 6 -0.000222( 39) 0 14 C 12 -0.007567( 13) 9 0.023385( 27) 6 0.042070( 40) 0 15 H 14 -0.000562( 14) 12 0.000121( 28) 9 -0.001672( 41) 0 16 H 14 0.000085( 15) 12 -0.000394( 29) 9 -0.000497( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.088879959 RMS 0.022201812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62863 # 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 1.425217 -0.728828 0.193404 2 1 0 1.399590 -0.629454 1.260586 3 1 0 2.404387 -0.666249 -0.245091 4 6 0 0.400871 -1.297993 -0.476977 5 1 0 0.521642 -1.522226 -1.522168 6 6 0 -0.938344 -1.218908 0.031639 7 1 0 -1.047599 -1.345302 1.096884 8 1 0 -1.694383 -1.757903 -0.517476 9 6 0 -1.407723 0.589757 -0.194080 10 1 0 -1.427358 0.681575 -1.268250 11 1 0 -2.395151 0.661223 0.234309 12 6 0 -0.364142 1.307846 0.479517 13 1 0 -0.506707 1.526248 1.523197 14 6 0 0.883986 1.348090 -0.033513 15 1 0 1.048772 1.286028 -1.091059 16 1 0 1.698411 1.766497 0.529173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072105 0.000000 3 H 1.074694 1.810534 0.000000 4 C 1.350053 2.112701 2.113515 0.000000 5 H 2.095021 3.051484 2.430710 1.075775 0.000000 6 C 2.419249 2.706233 3.399391 1.434727 2.153573 7 H 2.703911 2.554989 3.765397 2.139472 3.058309 8 H 3.360990 3.742669 4.250391 2.145519 2.444529 9 C 3.148707 3.388736 4.014017 2.629570 3.153845 10 H 3.501836 4.013159 4.188765 2.808420 2.952933 11 H 4.065603 4.137530 5.002757 3.487434 4.044793 12 C 2.726116 2.733852 3.476616 2.879327 3.577802 13 H 3.253621 2.889634 4.050723 3.577811 4.430005 14 C 2.158243 2.418929 2.532577 2.726136 3.253629 15 H 2.418925 3.053256 2.522843 2.733868 2.889638 16 H 2.532593 2.522863 2.648800 3.476643 4.050739 6 7 8 9 10 6 C 0.000000 7 H 1.078266 0.000000 8 H 1.078721 1.787381 0.000000 9 C 1.882162 2.353875 2.387104 0.000000 10 H 2.353866 3.137883 2.566324 1.078266 0.000000 11 H 2.387103 2.566336 2.628389 1.078721 1.787379 12 C 2.629599 2.808460 3.487457 1.434729 2.139471 13 H 3.153877 2.952983 4.044821 2.153575 3.058308 14 C 3.148748 3.501882 4.065637 2.419252 2.703910 15 H 3.388773 4.013198 4.137561 2.706239 2.554991 16 H 4.014058 4.188814 5.002792 3.399394 3.765397 11 12 13 14 15 11 H 0.000000 12 C 2.145518 0.000000 13 H 2.444529 1.075775 0.000000 14 C 3.360990 1.350053 2.095021 0.000000 15 H 3.742671 2.112702 3.051484 1.072105 0.000000 16 H 4.250391 2.113516 2.430709 1.074694 1.810534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850078 4.0265464 2.4666638 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7214344978 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=4687208. SCF Done: E(RHF) = -231.628966528 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D+01 2.81D+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= 7.50D-01 2.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-09 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 4.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-14 2.26D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006105610 -0.029127232 0.000960130 2 1 -0.000502892 0.000922136 -0.000654526 3 1 0.000261247 -0.000850106 -0.000002955 4 6 0.005794077 0.001829233 -0.000736094 5 1 0.000276824 -0.000256202 0.000026890 6 6 -0.012002421 0.027581949 -0.000778267 7 1 -0.000043236 -0.000331200 -0.000358155 8 1 0.000179084 0.000305120 0.000317008 9 6 0.003343710 -0.029900853 0.000178751 10 1 -0.000248382 0.000253358 0.000337962 11 1 0.000346114 -0.000163998 -0.000280603 12 6 0.005784127 0.001273986 0.001537844 13 1 0.000113218 0.000360487 0.000000159 14 6 -0.009150966 0.028308925 -0.001171179 15 1 -0.000056130 -0.001072169 0.000615813 16 1 -0.000199985 0.000866568 0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.029900853 RMS 0.008737574 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000655( 1) 3 H 1 0.000240( 2) 2 -0.000209( 16) 4 C 1 -0.008952( 3) 2 0.000429( 17) 3 -0.001607( 30) 0 5 H 4 0.000059( 4) 1 -0.000295( 18) 2 0.000617( 31) 0 6 C 4 0.011646( 5) 1 0.031271( 19) 2 -0.004200( 32) 0 7 H 6 -0.000338( 6) 4 0.000156( 20) 1 -0.000615( 33) 0 8 H 6 -0.000430( 7) 4 0.000378( 21) 1 -0.000138( 34) 0 9 C 6 -0.000191( 8) 4 0.118592( 22) 1 0.056051( 35) 0 10 H 9 -0.000338( 9) 6 0.000625( 23) 4 0.000356( 36) 0 11 H 9 -0.000430( 10) 6 -0.000277( 24) 4 -0.000296( 37) 0 12 C 9 0.011643( 11) 6 0.118493( 25) 4 -0.007625( 38) 0 13 H 12 0.000059( 12) 9 0.000515( 26) 6 -0.000491( 39) 0 14 C 12 -0.008953( 13) 9 0.031660( 27) 6 0.056126( 40) 0 15 H 14 -0.000655( 14) 12 0.000123( 28) 9 -0.001864( 41) 0 16 H 14 0.000240( 15) 12 -0.000738( 29) 9 -0.001379( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.118592429 RMS 0.029639354 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94288 # 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 1.430138 -0.751814 0.193999 2 1 0 1.395268 -0.621250 1.256976 3 1 0 2.407885 -0.676196 -0.244962 4 6 0 0.405165 -1.296544 -0.477584 5 1 0 0.523879 -1.525250 -1.521992 6 6 0 -0.947568 -1.197154 0.030812 7 1 0 -1.048297 -1.347344 1.094983 8 1 0 -1.693801 -1.754681 -0.515040 9 6 0 -1.404905 0.566286 -0.193696 10 1 0 -1.429220 0.682933 -1.266527 11 1 0 -2.392735 0.658807 0.232081 12 6 0 -0.359818 1.308708 0.480722 13 1 0 -0.506273 1.529986 1.523206 14 6 0 0.876831 1.370476 -0.034263 15 1 0 1.048687 1.276641 -1.087754 16 1 0 1.696470 1.776863 0.529152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071533 0.000000 3 H 1.074428 1.812244 0.000000 4 C 1.341016 2.108322 2.109462 0.000000 5 H 2.089051 3.049459 2.429234 1.075727 0.000000 6 C 2.424549 2.706293 3.406833 1.448527 2.164256 7 H 2.703528 2.554303 3.767106 2.141985 3.058095 8 H 3.356705 3.737252 4.249694 2.148709 2.446364 9 C 3.150423 3.369816 4.010456 2.612869 3.139921 10 H 3.516755 4.005832 4.196928 2.811713 2.959043 11 H 4.075004 4.127702 5.005573 3.486441 4.043948 12 C 2.744431 2.721696 3.482332 2.879390 3.580936 13 H 3.274614 2.883497 4.060293 3.580944 4.434966 14 C 2.205078 2.429619 2.564642 2.744449 3.274622 15 H 2.429615 3.036423 2.524142 2.721711 2.883502 16 H 2.564658 2.524162 2.668869 3.482358 4.060310 6 7 8 9 10 6 C 0.000000 7 H 1.079427 0.000000 8 H 1.079655 1.781789 0.000000 9 C 1.835561 2.334490 2.360850 0.000000 10 H 2.334482 3.137492 2.564507 1.079428 0.000000 11 H 2.360850 2.564519 2.621378 1.079655 1.781788 12 C 2.612893 2.811749 3.486460 1.448529 2.141984 13 H 3.139949 2.959087 4.043972 2.164257 3.058095 14 C 3.150459 3.516797 4.075034 2.424554 2.703528 15 H 3.369850 4.005868 4.127730 2.706299 2.554305 16 H 4.010493 4.196973 5.005604 3.406836 3.767106 11 12 13 14 15 11 H 0.000000 12 C 2.148708 0.000000 13 H 2.446364 1.075727 0.000000 14 C 3.356706 1.341016 2.089051 0.000000 15 H 3.737254 2.108324 3.049459 1.071533 0.000000 16 H 4.249694 2.109463 2.429233 1.074428 1.812244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807909 4.0203542 2.4626453 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6883108515 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=4687208. SCF Done: E(RHF) = -231.634832983 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.60D+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= 7.32D-01 1.91D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-05 1.73D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 8.46D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-12 4.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.31D-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 0.007632467 -0.032125154 0.001472341 2 1 -0.000430895 0.000792775 -0.000692162 3 1 0.000471606 -0.001520782 0.000084193 4 6 0.004918610 0.001838319 -0.001190025 5 1 0.000228005 -0.000425230 0.000027593 6 6 -0.012540256 0.030292884 -0.001294250 7 1 -0.000110359 0.000027534 -0.000403637 8 1 0.000094730 0.000579470 0.000315637 9 6 0.004166985 -0.032535636 0.000714422 10 1 -0.000133082 -0.000092489 0.000386778 11 1 0.000410306 -0.000443824 -0.000280611 12 6 0.004979731 0.000814607 0.001875479 13 1 -0.000012761 0.000482672 -0.000012650 14 6 -0.009268965 0.031684900 -0.001585782 15 1 -0.000063679 -0.000925513 0.000657925 16 1 -0.000342443 0.001555468 -0.000075251 ------------------------------------------------------------------- Cartesian Forces: Max 0.032535636 RMS 0.009579914 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000692( 1) 3 H 1 0.000397( 2) 2 -0.000544( 16) 4 C 1 -0.009095( 3) 2 0.000525( 17) 3 -0.002879( 30) 0 5 H 4 0.000087( 4) 1 -0.000062( 18) 2 0.000850( 31) 0 6 C 4 0.012486( 5) 1 0.036870( 19) 2 -0.005649( 32) 0 7 H 6 -0.000387( 6) 4 0.000329( 20) 1 0.000015( 33) 0 8 H 6 -0.000489( 7) 4 0.000635( 21) 1 -0.000584( 34) 0 9 C 6 0.000397( 8) 4 0.137785( 22) 1 0.064081( 35) 0 10 H 9 -0.000387( 9) 6 -0.000114( 23) 4 0.000307( 36) 0 11 H 9 -0.000489( 10) 6 -0.000845( 24) 4 -0.000362( 37) 0 12 C 9 0.012483( 11) 6 0.136824( 25) 4 -0.009648( 38) 0 13 H 12 0.000087( 12) 9 0.000385( 26) 6 -0.000781( 39) 0 14 C 12 -0.009096( 13) 9 0.037084( 27) 6 0.064942( 40) 0 15 H 14 -0.000692( 14) 12 0.000109( 28) 9 -0.001602( 41) 0 16 H 14 0.000397( 15) 12 -0.001176( 29) 9 -0.002546( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.137785274 RMS 0.034292465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25711 # 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 1.435748 -0.774917 0.194935 2 1 0 1.392132 -0.615187 1.253159 3 1 0 2.412727 -0.691653 -0.243959 4 6 0 0.408346 -1.295233 -0.478468 5 1 0 0.525388 -1.529511 -1.521795 6 6 0 -0.956223 -1.175567 0.029715 7 1 0 -1.049453 -1.345965 1.092571 8 1 0 -1.693938 -1.749170 -0.512789 9 6 0 -1.401717 0.543235 -0.192978 10 1 0 -1.429837 0.681081 -1.264237 11 1 0 -2.389819 0.654043 0.230023 12 6 0 -0.356551 1.309125 0.482052 13 1 0 -0.507077 1.534434 1.523059 14 6 0 0.870254 1.393319 -0.035266 15 1 0 1.048527 1.269693 -1.084165 16 1 0 1.693051 1.792701 0.528248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.074266 1.813511 0.000000 4 C 1.334074 2.104478 2.106382 0.000000 5 H 2.084545 3.047557 2.428358 1.075694 0.000000 6 C 2.430914 2.706587 3.414512 1.461034 2.174312 7 H 2.703344 2.553656 3.768437 2.143808 3.057568 8 H 3.353353 3.732066 4.249153 2.151008 2.447805 9 C 3.152652 3.352439 4.009680 2.595728 3.126622 10 H 3.529970 3.997637 4.206027 2.811080 2.962424 11 H 4.083886 4.118362 5.009990 3.483012 4.041684 12 C 2.763694 2.712097 3.492721 2.879297 3.584840 13 H 3.297209 2.881096 4.074686 3.584847 4.441270 14 C 2.252560 2.442640 2.601900 2.763711 3.297217 15 H 2.442636 3.022238 2.532561 2.712112 2.881101 16 H 2.601916 2.532582 2.699306 3.492747 4.074703 6 7 8 9 10 6 C 0.000000 7 H 1.080457 0.000000 8 H 1.080534 1.776264 0.000000 9 C 1.789508 2.312099 2.332980 0.000000 10 H 2.312091 3.131797 2.557449 1.080457 0.000000 11 H 2.332980 2.557460 2.609876 1.080534 1.776263 12 C 2.595749 2.811111 3.483028 1.461036 2.143807 13 H 3.126646 2.962463 4.041704 2.174314 3.057567 14 C 3.152684 3.530009 4.083913 2.430919 2.703344 15 H 3.352470 3.997670 4.118388 2.706594 2.553659 16 H 4.009714 4.206068 5.010020 3.414516 3.768438 11 12 13 14 15 11 H 0.000000 12 C 2.151007 0.000000 13 H 2.447805 1.075694 0.000000 14 C 3.353354 1.334075 2.084545 0.000000 15 H 3.732069 2.104479 3.047557 1.071100 0.000000 16 H 4.249154 2.106382 2.428356 1.074266 1.813511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761919 4.0112932 2.4574196 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6423844837 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=4687208. SCF Done: E(RHF) = -231.640984443 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D+01 2.53D+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= 7.16D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-05 1.71D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-09 7.67D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-14 2.22D-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 0.008470525 -0.032648611 0.001847112 2 1 -0.000263783 0.000519615 -0.000675550 3 1 0.000659430 -0.002228311 0.000180434 4 6 0.003504772 0.001706993 -0.001512730 5 1 0.000126008 -0.000578591 0.000033435 6 6 -0.011648459 0.029963383 -0.001652448 7 1 -0.000160362 0.000407031 -0.000412096 8 1 -0.000011738 0.000837268 0.000284641 9 6 0.004721934 -0.031818518 0.001172741 10 1 0.000012007 -0.000446511 0.000401823 11 1 0.000443469 -0.000721335 -0.000254680 12 6 0.003660556 0.000213224 0.002008974 13 1 -0.000175870 0.000564976 -0.000036851 14 6 -0.008762760 0.032569036 -0.001867444 15 1 -0.000054310 -0.000605008 0.000653533 16 1 -0.000521419 0.002265360 -0.000170891 ------------------------------------------------------------------- Cartesian Forces: Max 0.032648611 RMS 0.009579529 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000676( 1) 3 H 1 0.000530( 2) 2 -0.000877( 16) 4 C 1 -0.008669( 3) 2 0.000649( 17) 3 -0.004219( 30) 0 5 H 4 0.000099( 4) 1 0.000256( 18) 2 0.001023( 31) 0 6 C 4 0.012149( 5) 1 0.040064( 19) 2 -0.006787( 32) 0 7 H 6 -0.000402( 6) 4 0.000459( 20) 1 0.000685( 33) 0 8 H 6 -0.000509( 7) 4 0.000870( 21) 1 -0.001037( 34) 0 9 C 6 0.001900( 8) 4 0.147617( 22) 1 0.067677( 35) 0 10 H 9 -0.000402( 9) 6 -0.000883( 23) 4 0.000203( 36) 0 11 H 9 -0.000509( 10) 6 -0.001412( 24) 4 -0.000404( 37) 0 12 C 9 0.012147( 11) 6 0.145785( 25) 4 -0.011312( 38) 0 13 H 12 0.000099( 12) 9 0.000153( 26) 6 -0.001039( 39) 0 14 C 12 -0.008670( 13) 9 0.040013( 27) 6 0.069327( 40) 0 15 H 14 -0.000676( 14) 12 0.000103( 28) 9 -0.001032( 41) 0 16 H 14 0.000530( 15) 12 -0.001656( 29) 9 -0.003767( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.147617347 RMS 0.036614761 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57132 # 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 1.441902 -0.798324 0.196128 2 1 0 1.390564 -0.611663 1.249278 3 1 0 2.418950 -0.713395 -0.242116 4 6 0 0.410494 -1.294040 -0.479562 5 1 0 0.525973 -1.535052 -1.521517 6 6 0 -0.964072 -1.154602 0.028436 7 1 0 -1.050905 -1.341549 1.089926 8 1 0 -1.694826 -1.741575 -0.510730 9 6 0 -1.398170 0.521117 -0.191996 10 1 0 -1.429225 0.676442 -1.261651 11 1 0 -2.386535 0.647092 0.228131 12 6 0 -0.354256 1.309122 0.483454 13 1 0 -0.509299 1.539534 1.522667 14 6 0 0.864024 1.416704 -0.036464 15 1 0 1.048438 1.265724 -1.080399 16 1 0 1.687793 1.814702 0.526471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070796 0.000000 3 H 1.074195 1.814437 0.000000 4 C 1.328944 2.101205 2.104145 0.000000 5 H 2.081345 3.045894 2.428034 1.075682 0.000000 6 C 2.437984 2.707314 3.422382 1.472052 2.183422 7 H 2.703342 2.553213 3.769458 2.145050 3.056734 8 H 3.350886 3.727461 4.248819 2.152588 2.448732 9 C 3.155562 3.337290 4.012099 2.578519 3.114126 10 H 3.541669 3.989385 4.216580 2.806961 2.963281 11 H 4.092331 4.110192 5.016447 3.477383 4.038034 12 C 2.783894 2.705605 3.508233 2.879010 3.589434 13 H 3.321516 2.883031 4.094483 3.589441 4.448812 14 C 2.300954 2.458587 2.645261 2.783911 3.321524 15 H 2.458583 3.011483 2.549105 2.705619 2.883037 16 H 2.645278 2.549126 2.741640 3.508258 4.094501 6 7 8 9 10 6 C 0.000000 7 H 1.081319 0.000000 8 H 1.081314 1.771089 0.000000 9 C 1.745012 2.287672 2.304208 0.000000 10 H 2.287665 3.121751 2.545827 1.081319 0.000000 11 H 2.304209 2.545838 2.594246 1.081314 1.771088 12 C 2.578537 2.806989 3.477397 1.472054 2.145049 13 H 3.114147 2.963315 4.038051 2.183423 3.056733 14 C 3.155592 3.541704 4.092356 2.437989 2.703343 15 H 3.337318 3.989414 4.110216 2.707322 2.553217 16 H 4.012131 4.216619 5.016474 3.422386 3.769459 11 12 13 14 15 11 H 0.000000 12 C 2.152587 0.000000 13 H 2.448732 1.075682 0.000000 14 C 3.350887 1.328945 2.081345 0.000000 15 H 3.727464 2.101206 3.045894 1.070796 0.000000 16 H 4.248819 2.104145 2.428032 1.074195 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718681 3.9981823 2.4507968 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5789481586 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=4687208. SCF Done: E(RHF) = -231.646991171 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.47D+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 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-09 7.05D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-12 3.90D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.28D-08. Inverted reduced A of dimension 318 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 0.008601830 -0.031600364 0.001979685 2 1 -0.000048942 0.000189155 -0.000619439 3 1 0.000783009 -0.002860068 0.000259646 4 6 0.002096298 0.001478462 -0.001643765 5 1 0.000002625 -0.000695021 0.000046471 6 6 -0.009794882 0.027206318 -0.001736909 7 1 -0.000172678 0.000683089 -0.000374746 8 1 -0.000101978 0.000990979 0.000244007 9 6 0.004927577 -0.028509567 0.001399741 10 1 0.000143784 -0.000690557 0.000372749 11 1 0.000437455 -0.000900902 -0.000220704 12 6 0.002322173 -0.000294652 0.001949839 13 1 -0.000337993 0.000604878 -0.000069657 14 6 -0.008110872 0.031730970 -0.001945770 15 1 -0.000027472 -0.000209717 0.000614153 16 1 -0.000719936 0.002876996 -0.000255299 ------------------------------------------------------------------- Cartesian Forces: Max 0.031730970 RMS 0.008982126 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000619( 1) 3 H 1 0.000612( 2) 2 -0.001126( 16) 4 C 1 -0.008151( 3) 2 0.000794( 17) 3 -0.005410( 30) 0 5 H 4 0.000095( 4) 1 0.000582( 18) 2 0.001125( 31) 0 6 C 4 0.011109( 5) 1 0.041308( 19) 2 -0.007455( 32) 0 7 H 6 -0.000373( 6) 4 0.000494( 20) 1 0.001178( 33) 0 8 H 6 -0.000489( 7) 4 0.001014( 21) 1 -0.001335( 34) 0 9 C 6 0.004566( 8) 4 0.150131( 22) 1 0.068010( 35) 0 10 H 9 -0.000373( 9) 6 -0.001430( 23) 4 0.000070( 36) 0 11 H 9 -0.000489( 10) 6 -0.001782( 24) 4 -0.000422( 37) 0 12 C 9 0.011108( 11) 6 0.147720( 25) 4 -0.012716( 38) 0 13 H 12 0.000095( 12) 9 -0.000115( 26) 6 -0.001232( 39) 0 14 C 12 -0.008152( 13) 9 0.040970( 27) 6 0.070246( 40) 0 15 H 14 -0.000619( 14) 12 0.000119( 28) 9 -0.000332( 41) 0 16 H 14 0.000611( 15) 12 -0.002125( 29) 9 -0.004835( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.150131474 RMS 0.037160394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88551 # 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 1.448449 -0.822329 0.197469 2 1 0 1.390888 -0.610985 1.245430 3 1 0 2.426435 -0.742059 -0.239553 4 6 0 0.411758 -1.292998 -0.480794 5 1 0 0.525504 -1.541898 -1.521093 6 6 0 -0.970857 -1.134889 0.027119 7 1 0 -1.052363 -1.334858 1.087356 8 1 0 -1.696311 -1.732529 -0.508797 9 6 0 -1.394340 0.500614 -0.190885 10 1 0 -1.427474 0.669832 -1.259061 11 1 0 -2.383053 0.638582 0.226336 12 6 0 -0.352812 1.308805 0.484873 13 1 0 -0.513057 1.545245 1.521951 14 6 0 0.857853 1.440809 -0.037779 15 1 0 1.048559 1.265165 -1.076520 16 1 0 1.680262 1.843354 0.523905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070608 0.000000 3 H 1.074192 1.815134 0.000000 4 C 1.325254 2.098497 2.102536 0.000000 5 H 2.079198 3.044527 2.428091 1.075692 0.000000 6 C 2.445354 2.708616 3.430310 1.481417 2.191282 7 H 2.703451 2.553127 3.770164 2.145809 3.055575 8 H 3.349148 3.723704 4.248595 2.153584 2.448989 9 C 3.159501 3.325078 4.018074 2.561850 3.102758 10 H 3.552318 3.981976 4.229119 2.800210 2.962184 11 H 4.100671 4.103974 5.025376 3.470159 4.033325 12 C 2.805151 2.702689 3.529171 2.878621 3.594697 13 H 3.347710 2.889775 4.120105 3.594703 4.457486 14 C 2.350732 2.478026 2.695566 2.805168 3.347719 15 H 2.478022 3.004759 2.574491 2.702703 2.889781 16 H 2.695582 2.574512 2.797141 3.529196 4.120123 6 7 8 9 10 6 C 0.000000 7 H 1.082004 0.000000 8 H 1.081972 1.766498 0.000000 9 C 1.703447 2.262698 2.275781 0.000000 10 H 2.262692 3.108885 2.531108 1.082004 0.000000 11 H 2.275782 2.531118 2.575695 1.081972 1.766497 12 C 2.561866 2.800234 3.470170 1.481419 2.145808 13 H 3.102776 2.962214 4.033339 2.191283 3.055574 14 C 3.159527 3.552349 4.100693 2.445359 2.703453 15 H 3.325104 3.982003 4.103996 2.708623 2.553132 16 H 4.018104 4.229154 5.025401 3.430314 3.770166 11 12 13 14 15 11 H 0.000000 12 C 2.153583 0.000000 13 H 2.448988 1.075692 0.000000 14 C 3.349149 1.325255 2.079197 0.000000 15 H 3.723708 2.098498 3.044527 1.070608 0.000000 16 H 4.248595 2.102536 2.428089 1.074192 1.815134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685359 3.9792750 2.4423944 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4865616427 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=4687208. SCF Done: E(RHF) = -231.652564611 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+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= 6.94D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-05 1.85D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 6.98D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.61D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008166351 -0.029644988 0.001862907 2 1 0.000169855 -0.000135295 -0.000541832 3 1 0.000816608 -0.003332348 0.000306785 4 6 0.000990873 0.001116650 -0.001600781 5 1 -0.000113825 -0.000764209 0.000063509 6 6 -0.007416374 0.022686032 -0.001514229 7 1 -0.000138844 0.000797537 -0.000298848 8 1 -0.000147099 0.000993928 0.000209714 9 6 0.004744526 -0.023400839 0.001329048 10 1 0.000239593 -0.000770268 0.000305830 11 1 0.000395844 -0.000927144 -0.000192417 12 6 0.001199623 -0.000530090 0.001752609 13 1 -0.000470121 0.000607439 -0.000103907 14 6 -0.007525224 0.029815992 -0.001818581 15 1 0.000008513 0.000183078 0.000554181 16 1 -0.000920299 0.003304525 -0.000313986 ------------------------------------------------------------------- Cartesian Forces: Max 0.029815992 RMS 0.008011106 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000542( 1) 3 H 1 0.000623( 2) 2 -0.001241( 16) 4 C 1 -0.007747( 3) 2 0.000928( 17) 3 -0.006288( 30) 0 5 H 4 0.000079( 4) 1 0.000855( 18) 2 0.001158( 31) 0 6 C 4 0.009767( 5) 1 0.041028( 19) 2 -0.007555( 32) 0 7 H 6 -0.000306( 6) 4 0.000414( 20) 1 0.001388( 33) 0 8 H 6 -0.000440( 7) 4 0.001026( 21) 1 -0.001383( 34) 0 9 C 6 0.008379( 8) 4 0.147210( 22) 1 0.066043( 35) 0 10 H 9 -0.000306( 9) 6 -0.001636( 23) 4 -0.000077( 36) 0 11 H 9 -0.000440( 10) 6 -0.001838( 24) 4 -0.000415( 37) 0 12 C 9 0.009766( 11) 6 0.144680( 25) 4 -0.013947( 38) 0 13 H 12 0.000079( 12) 9 -0.000358( 26) 6 -0.001345( 39) 0 14 C 12 -0.007747( 13) 9 0.040441( 27) 6 0.068551( 40) 0 15 H 14 -0.000542( 14) 12 0.000147( 28) 9 0.000364( 41) 0 16 H 14 0.000623( 15) 12 -0.002536( 29) 9 -0.005601( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.147210424 RMS 0.036420995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19964 # 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 1.455262 -0.847273 0.198835 2 1 0 1.393372 -0.613447 1.241672 3 1 0 2.434899 -0.778046 -0.236481 4 6 0 0.412328 -1.292243 -0.482100 5 1 0 0.523930 -1.550047 -1.520485 6 6 0 -0.976299 -1.117255 0.025964 7 1 0 -1.053415 -1.326924 1.085180 8 1 0 -1.698056 -1.723048 -0.506844 9 6 0 -1.390372 0.482586 -0.189832 10 1 0 -1.424706 0.662361 -1.256766 11 1 0 -2.379577 0.629566 0.224503 12 6 0 -0.352115 1.308389 0.486268 13 1 0 -0.518388 1.551541 1.520865 14 6 0 0.851445 1.465861 -0.039118 15 1 0 1.048978 1.268405 -1.072561 16 1 0 1.669989 1.878855 0.520708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070520 0.000000 3 H 1.074235 1.815712 0.000000 4 C 1.322642 2.096331 2.101314 0.000000 5 H 2.077820 3.043462 2.428262 1.075714 0.000000 6 C 2.452603 2.710555 3.438053 1.488971 2.197613 7 H 2.703541 2.553489 3.770463 2.146153 3.054062 8 H 3.347892 3.720948 4.248228 2.154049 2.448392 9 C 3.164999 3.316583 4.027911 2.546599 3.093023 10 H 3.562581 3.976361 4.244090 2.792003 2.959980 11 H 4.109465 4.100592 5.037167 3.462278 4.028157 12 C 2.827739 2.703852 3.555703 2.878437 3.600719 13 H 3.375998 2.901715 4.151764 3.600724 4.467224 14 C 2.402458 2.501525 2.753434 2.827755 3.376007 15 H 2.501521 3.002607 2.609170 2.703865 2.901721 16 H 2.753449 2.609191 2.866626 3.555728 4.151782 6 7 8 9 10 6 C 0.000000 7 H 1.082519 0.000000 8 H 1.082499 1.762673 0.000000 9 C 1.666588 2.239090 2.249441 0.000000 10 H 2.239085 3.095129 2.515409 1.082519 0.000000 11 H 2.249442 2.515417 2.556195 1.082499 1.762672 12 C 2.546613 2.792024 3.462288 1.488973 2.146152 13 H 3.093038 2.960006 4.028170 2.197613 3.054061 14 C 3.165023 3.562610 4.109485 2.452609 2.703543 15 H 3.316606 3.976385 4.100613 2.710563 2.553494 16 H 4.027938 4.244123 5.037191 3.438058 3.770465 11 12 13 14 15 11 H 0.000000 12 C 2.154048 0.000000 13 H 2.448390 1.075714 0.000000 14 C 3.347893 1.322643 2.077819 0.000000 15 H 3.720951 2.096332 3.043462 1.070520 0.000000 16 H 4.248228 2.101314 2.428259 1.074235 1.815712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668827 3.9523341 2.4316256 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3444165096 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=4687208. SCF Done: E(RHF) = -231.657539772 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.85D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.84D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-09 7.20D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 3.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.61D-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 0.007372519 -0.027210225 0.001546495 2 1 0.000358889 -0.000417217 -0.000456651 3 1 0.000754852 -0.003591080 0.000317926 4 6 0.000298604 0.000559914 -0.001440545 5 1 -0.000203011 -0.000784491 0.000077877 6 6 -0.004917961 0.017200838 -0.001045008 7 1 -0.000065255 0.000756515 -0.000200178 8 1 -0.000139234 0.000851304 0.000190720 9 6 0.004215321 -0.017387855 0.000996165 10 1 0.000294980 -0.000694692 0.000216092 11 1 0.000329120 -0.000800329 -0.000177505 12 6 0.000349325 -0.000386800 0.001485576 13 1 -0.000554849 0.000581112 -0.000130317 14 6 -0.007033749 0.027300256 -0.001523095 15 1 0.000041134 0.000524457 0.000484342 16 1 -0.001100684 0.003498292 -0.000341894 ------------------------------------------------------------------- Cartesian Forces: Max 0.027300256 RMS 0.006882521 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000457( 1) 3 H 1 0.000562( 2) 2 -0.001211( 16) 4 C 1 -0.007471( 3) 2 0.001012( 17) 3 -0.006752( 30) 0 5 H 4 0.000058( 4) 1 0.001036( 18) 2 0.001133( 31) 0 6 C 4 0.008418( 5) 1 0.039575( 19) 2 -0.007071( 32) 0 7 H 6 -0.000216( 6) 4 0.000238( 20) 1 0.001326( 33) 0 8 H 6 -0.000373( 7) 4 0.000913( 21) 1 -0.001179( 34) 0 9 C 6 0.012903( 8) 4 0.140419( 22) 1 0.062479( 35) 0 10 H 9 -0.000216( 9) 6 -0.001516( 23) 4 -0.000223( 36) 0 11 H 9 -0.000373( 10) 6 -0.001580( 24) 4 -0.000389( 37) 0 12 C 9 0.008417( 11) 6 0.138233( 25) 4 -0.015031( 38) 0 13 H 12 0.000058( 12) 9 -0.000539( 26) 6 -0.001375( 39) 0 14 C 12 -0.007472( 13) 9 0.038814( 27) 6 0.064926( 40) 0 15 H 14 -0.000457( 14) 12 0.000170( 28) 9 0.000967( 41) 0 16 H 14 0.000562( 15) 12 -0.002840( 29) 9 -0.005977( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.140418574 RMS 0.034785422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51368 # 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 1.462213 -0.873361 0.200085 2 1 0 1.398167 -0.619346 1.238053 3 1 0 2.443866 -0.821110 -0.233216 4 6 0 0.412437 -1.292058 -0.483429 5 1 0 0.521310 -1.559409 -1.519715 6 6 0 -0.980138 -1.102610 0.025187 7 1 0 -1.053591 -1.318894 1.083703 8 1 0 -1.699622 -1.714390 -0.504660 9 6 0 -1.386470 0.467959 -0.189050 10 1 0 -1.421048 0.655267 -1.255048 11 1 0 -2.376327 0.621361 0.222438 12 6 0 -0.352100 1.308237 0.487605 13 1 0 -0.525199 1.558372 1.519442 14 6 0 0.844571 1.491969 -0.040362 15 1 0 1.049685 1.275779 -1.068561 16 1 0 1.656646 1.920745 0.517139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070515 0.000000 3 H 1.074300 1.816267 0.000000 4 C 1.320805 2.094684 2.100262 0.000000 5 H 2.076938 3.042676 2.428247 1.075741 0.000000 6 C 2.459314 2.713102 3.445260 1.494606 2.202211 7 H 2.703433 2.554272 3.770181 2.146127 3.052203 8 H 3.346819 3.719202 4.247367 2.153976 2.446813 9 C 3.172627 3.312561 4.041673 2.533848 3.085533 10 H 3.573137 3.973432 4.261618 2.783728 2.957633 11 H 4.119355 4.100930 5.051990 3.454942 4.023326 12 C 2.851977 2.709646 3.587635 2.879055 3.607710 13 H 3.406440 2.919070 4.189163 3.607714 4.477970 14 C 2.456437 2.529519 2.818736 2.851991 3.406449 15 H 2.529515 3.005562 2.653015 2.709659 2.919077 16 H 2.818751 2.653035 2.949664 3.587658 4.189181 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082899 1.759737 0.000000 9 C 1.636366 2.218908 2.227179 0.000000 10 H 2.218904 3.082546 2.501192 1.082881 0.000000 11 H 2.227179 2.501199 2.538175 1.082899 1.759736 12 C 2.533860 2.783745 3.454950 1.494607 2.146126 13 H 3.085546 2.957655 4.023336 2.202211 3.052202 14 C 3.172649 3.573162 4.119373 2.459319 2.703435 15 H 3.312582 3.973454 4.100949 2.713109 2.554277 16 H 4.041698 4.261647 5.052011 3.445264 3.770183 11 12 13 14 15 11 H 0.000000 12 C 2.153975 0.000000 13 H 2.446811 1.075741 0.000000 14 C 3.346820 1.320805 2.076937 0.000000 15 H 3.719206 2.094685 3.042676 1.070515 0.000000 16 H 4.247366 2.100261 2.428245 1.074300 1.816267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674734 3.9152414 2.4178604 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1255995998 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=4687208. SCF Done: E(RHF) = -231.661870840 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.78D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 7.38D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.37D-08. Inverted reduced A of dimension 318 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 0.006432241 -0.024572631 0.001105419 2 1 0.000495183 -0.000638634 -0.000372801 3 1 0.000615736 -0.003613972 0.000297421 4 6 0.000005921 -0.000208513 -0.001227740 5 1 -0.000254215 -0.000761980 0.000082663 6 6 -0.002687659 0.011757486 -0.000470321 7 1 0.000027693 0.000616159 -0.000099576 8 1 -0.000093541 0.000619544 0.000188906 9 6 0.003490564 -0.011541026 0.000525729 10 1 0.000317738 -0.000523346 0.000123499 11 1 0.000252638 -0.000576842 -0.000177834 12 6 -0.000257023 0.000140742 0.001210525 13 1 -0.000586925 0.000536297 -0.000140869 14 6 -0.006582851 0.024531523 -0.001115896 15 1 0.000058496 0.000787094 0.000411125 16 1 -0.001233997 0.003448100 -0.000340250 ------------------------------------------------------------------- Cartesian Forces: Max 0.024572631 RMS 0.005807335 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000373( 1) 3 H 1 0.000443( 2) 2 -0.001059( 16) 4 C 1 -0.007246( 3) 2 0.001010( 17) 3 -0.006763( 30) 0 5 H 4 0.000042( 4) 1 0.001112( 18) 2 0.001062( 31) 0 6 C 4 0.007256( 5) 1 0.037255( 19) 2 -0.006089( 32) 0 7 H 6 -0.000124( 6) 4 0.000014( 20) 1 0.001089( 33) 0 8 H 6 -0.000303( 7) 4 0.000726( 21) 1 -0.000813( 34) 0 9 C 6 0.017240( 8) 4 0.131079( 22) 1 0.057840( 35) 0 10 H 9 -0.000124( 9) 6 -0.001191( 23) 4 -0.000355( 36) 0 11 H 9 -0.000303( 10) 6 -0.001122( 24) 4 -0.000357( 37) 0 12 C 9 0.007255( 11) 6 0.129549( 25) 4 -0.015935( 38) 0 13 H 12 0.000042( 12) 9 -0.000636( 26) 6 -0.001331( 39) 0 14 C 12 -0.007247( 13) 9 0.036410( 27) 6 0.059960( 40) 0 15 H 14 -0.000373( 14) 12 0.000167( 28) 9 0.001429( 41) 0 16 H 14 0.000443( 15) 12 -0.002993( 29) 9 -0.005941( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.131079397 RMS 0.032558556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82760 # 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 1.469154 -0.900464 0.201062 2 1 0 1.405166 -0.628827 1.234627 3 1 0 2.452692 -0.869788 -0.230162 4 6 0 0.412352 -1.292833 -0.484735 5 1 0 0.517853 -1.569733 -1.518886 6 6 0 -0.982278 -1.091528 0.024948 7 1 0 -1.052525 -1.311703 1.083127 8 1 0 -1.700636 -1.707631 -0.502012 9 6 0 -1.382817 0.457284 -0.188707 10 1 0 -1.416628 0.649550 -1.254092 11 1 0 -2.373490 0.615091 0.219916 12 6 0 -0.352728 1.308820 0.488862 13 1 0 -0.533199 1.565621 1.517820 14 6 0 0.837147 1.518943 -0.041373 15 1 0 1.050523 1.287362 -1.064593 16 1 0 1.640359 1.967422 0.513568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 H 1.074356 1.816860 0.000000 4 C 1.319508 2.093512 2.099229 0.000000 5 H 2.076322 3.042115 2.427825 1.075766 0.000000 6 C 2.465166 2.716120 3.451561 1.498430 2.205107 7 H 2.702966 2.555293 3.769160 2.145789 3.050104 8 H 3.345655 3.718299 4.245706 2.153387 2.444329 9 C 3.182631 3.313362 4.058814 2.524515 3.080701 10 H 3.584377 3.973725 4.281175 2.776676 2.955935 11 H 4.130760 4.105510 5.069464 3.449292 4.019546 12 C 2.878024 2.720447 3.624046 2.881291 3.615941 13 H 3.438728 2.941609 4.231100 3.615944 4.489626 14 C 2.512317 2.561978 2.889924 2.878038 3.438736 15 H 2.561975 3.013961 2.704746 2.720459 2.941616 16 H 2.889938 2.704764 3.043481 3.624068 4.231117 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757689 0.000000 9 C 1.613971 2.203627 2.210436 0.000000 10 H 2.203623 3.072731 2.490499 1.083122 0.000000 11 H 2.210437 2.490505 2.523677 1.083193 1.757688 12 C 2.524524 2.776690 3.449299 1.498431 2.145789 13 H 3.080712 2.955952 4.019554 2.205107 3.050103 14 C 3.182651 3.584399 4.130776 2.465171 2.702968 15 H 3.313382 3.973745 4.105527 2.716127 2.555298 16 H 4.058836 4.281201 5.069484 3.451565 3.769162 11 12 13 14 15 11 H 0.000000 12 C 2.153386 0.000000 13 H 2.444327 1.075766 0.000000 14 C 3.345655 1.319509 2.076322 0.000000 15 H 3.718302 2.093513 3.042115 1.070578 0.000000 16 H 4.245705 2.099229 2.427822 1.074356 1.816860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706090 3.8672900 2.4008138 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8106241324 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=4687208. SCF Done: E(RHF) = -231.665612747 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.69D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-05 1.62D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.12D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005513233 -0.021934640 0.000626336 2 1 0.000568523 -0.000792181 -0.000296739 3 1 0.000442195 -0.003423591 0.000253518 4 6 0.000002933 -0.001101711 -0.001016205 5 1 -0.000268580 -0.000710345 0.000074647 6 6 -0.001016924 0.007339481 0.000048571 7 1 0.000112954 0.000454940 -0.000017219 8 1 -0.000039365 0.000384622 0.000200137 9 6 0.002789484 -0.006863219 0.000073995 10 1 0.000321163 -0.000338382 0.000047281 11 1 0.000183530 -0.000345934 -0.000190113 12 6 -0.000677275 0.000920612 0.000969679 13 1 -0.000574549 0.000484152 -0.000132991 14 6 -0.006118403 0.021771722 -0.000668283 15 1 0.000054681 0.000959295 0.000339873 16 1 -0.001293600 0.003195178 -0.000312485 ------------------------------------------------------------------- Cartesian Forces: Max 0.021934640 RMS 0.004928902 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000297( 1) 3 H 1 0.000302( 2) 2 -0.000835( 16) 4 C 1 -0.006981( 3) 2 0.000914( 17) 3 -0.006371( 30) 0 5 H 4 0.000038( 4) 1 0.001095( 18) 2 0.000967( 31) 0 6 C 4 0.006355( 5) 1 0.034383( 19) 2 -0.004809( 32) 0 7 H 6 -0.000047( 6) 4 -0.000190( 20) 1 0.000813( 33) 0 8 H 6 -0.000245( 7) 4 0.000545( 21) 1 -0.000428( 34) 0 9 C 6 0.020341( 8) 4 0.120368( 22) 1 0.052595( 35) 0 10 H 9 -0.000047( 9) 6 -0.000829( 23) 4 -0.000455( 36) 0 11 H 9 -0.000245( 10) 6 -0.000646( 24) 4 -0.000338( 37) 0 12 C 9 0.006354( 11) 6 0.119560( 25) 4 -0.016588( 38) 0 13 H 12 0.000038( 12) 9 -0.000657( 26) 6 -0.001236( 39) 0 14 C 12 -0.006981( 13) 9 0.033536( 27) 6 0.054237( 40) 0 15 H 14 -0.000297( 14) 12 0.000129( 28) 9 0.001730( 41) 0 16 H 14 0.000302( 15) 12 -0.002978( 29) 9 -0.005550( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.120368451 RMS 0.029992146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14151 # 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 1.475951 -0.928177 0.201636 2 1 0 1.413943 -0.641704 1.231432 3 1 0 2.460789 -0.921587 -0.227706 4 6 0 0.412310 -1.294910 -0.485992 5 1 0 0.513857 -1.580671 -1.518150 6 6 0 -0.982907 -1.083768 0.025282 7 1 0 -1.050144 -1.305678 1.083459 8 1 0 -1.701005 -1.703089 -0.498702 9 6 0 -1.379448 0.450260 -0.188852 10 1 0 -1.411544 0.645528 -1.253907 11 1 0 -2.371118 0.611087 0.216745 12 6 0 -0.353961 1.310555 0.490031 13 1 0 -0.541980 1.573132 1.516200 14 6 0 0.829244 1.546358 -0.042023 15 1 0 1.051223 1.302780 -1.060742 16 1 0 1.621816 2.016417 0.510389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070697 0.000000 3 H 1.074376 1.817500 0.000000 4 C 1.318581 2.092724 2.098178 0.000000 5 H 2.075821 3.041712 2.426969 1.075789 0.000000 6 C 2.470079 2.719395 3.456783 1.500870 2.206671 7 H 2.702087 2.556264 3.767404 2.145242 3.047965 8 H 3.344250 3.717903 4.243196 2.152410 2.441286 9 C 3.194663 3.318528 4.078099 2.518790 3.078363 10 H 3.596217 3.977091 4.301616 2.771540 2.955158 11 H 4.143610 4.114094 5.088610 3.445886 4.017057 12 C 2.905800 2.736142 3.663389 2.885868 3.625615 13 H 3.472272 2.968540 4.275682 3.625618 4.502060 14 C 2.569226 2.598303 2.964316 2.905812 3.472280 15 H 2.598300 3.027647 2.761998 2.736154 2.968548 16 H 2.964329 2.762015 3.143331 3.663409 4.275697 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756357 0.000000 9 C 1.598855 2.193293 2.199163 0.000000 10 H 2.193290 3.066121 2.483974 1.083284 0.000000 11 H 2.199164 2.483979 2.513230 1.083413 1.756356 12 C 2.518798 2.771552 3.445892 1.500871 2.145242 13 H 3.078371 2.955172 4.017063 2.206671 3.047964 14 C 3.194680 3.596237 4.143625 2.470083 2.702090 15 H 3.318545 3.977109 4.114110 2.719401 2.556269 16 H 4.078119 4.301639 5.088628 3.456786 3.767406 11 12 13 14 15 11 H 0.000000 12 C 2.152410 0.000000 13 H 2.441284 1.075789 0.000000 14 C 3.344251 1.318582 2.075820 0.000000 15 H 3.717907 2.092725 3.041712 1.070698 0.000000 16 H 4.243195 2.098177 2.426967 1.074376 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762502 3.8100151 2.3808361 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4022085003 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=4687208. SCF Done: E(RHF) = -231.668865264 A.U. after 10 cycles Convg = 0.9557D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.34D+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= 6.61D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.92D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004699827 -0.019440316 0.000187559 2 1 0.000585036 -0.000879527 -0.000234053 3 1 0.000284468 -0.003090466 0.000195326 4 6 0.000128108 -0.001947887 -0.000835943 5 1 -0.000258775 -0.000646031 0.000057114 6 6 0.000037137 0.004394466 0.000423011 7 1 0.000171831 0.000331395 0.000037914 8 1 -0.000001042 0.000212475 0.000217191 9 6 0.002274694 -0.003773777 -0.000263080 10 1 0.000317227 -0.000200137 -0.000004051 11 1 0.000132843 -0.000177110 -0.000208037 12 6 -0.000968228 0.001722461 0.000777927 13 1 -0.000536357 0.000432729 -0.000112136 14 6 -0.005629784 0.019190383 -0.000251994 15 1 0.000033394 0.001045368 0.000276853 16 1 -0.001270378 0.002825974 -0.000263600 ------------------------------------------------------------------- Cartesian Forces: Max 0.019440316 RMS 0.004260271 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000234( 1) 3 H 1 0.000181( 2) 2 -0.000597( 16) 4 C 1 -0.006631( 3) 2 0.000747( 17) 3 -0.005715( 30) 0 5 H 4 0.000043( 4) 1 0.001023( 18) 2 0.000864( 31) 0 6 C 4 0.005664( 5) 1 0.031278( 19) 2 -0.003472( 32) 0 7 H 6 0.000004( 6) 4 -0.000332( 20) 1 0.000600( 33) 0 8 H 6 -0.000206( 7) 4 0.000426( 21) 1 -0.000138( 34) 0 9 C 6 0.021677( 8) 4 0.109226( 22) 1 0.047194( 35) 0 10 H 9 0.000004( 9) 6 -0.000555( 23) 4 -0.000518( 36) 0 11 H 9 -0.000206( 10) 6 -0.000295( 24) 4 -0.000341( 37) 0 12 C 9 0.005664( 11) 6 0.109010( 25) 4 -0.016931( 38) 0 13 H 12 0.000043( 12) 9 -0.000629( 26) 6 -0.001119( 39) 0 14 C 12 -0.006631( 13) 9 0.030480( 27) 6 0.048321( 40) 0 15 H 14 -0.000234( 14) 12 0.000064( 28) 9 0.001877( 41) 0 16 H 14 0.000181( 15) 12 -0.002821( 29) 9 -0.004937( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.109226217 RMS 0.027289615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45555 # 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 1.482534 -0.956124 0.201730 2 1 0 1.423935 -0.657529 1.228449 3 1 0 2.467861 -0.974122 -0.226106 4 6 0 0.412439 -1.298428 -0.487193 5 1 0 0.509546 -1.591944 -1.517629 6 6 0 -0.982380 -1.078423 0.026130 7 1 0 -1.046632 -1.300504 1.084576 8 1 0 -1.700918 -1.700286 -0.494598 9 6 0 -1.376226 0.445921 -0.189440 10 1 0 -1.405812 0.642835 -1.254384 11 1 0 -2.369120 0.608843 0.212786 12 6 0 -0.355757 1.313626 0.491117 13 1 0 -0.551225 1.580769 1.514741 14 6 0 0.820981 1.573853 -0.042234 15 1 0 1.051523 1.321365 -1.057046 16 1 0 1.601916 2.065511 0.507900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070862 0.000000 3 H 1.074354 1.818170 0.000000 4 C 1.317912 2.092201 2.097165 0.000000 5 H 2.075373 3.041412 2.425847 1.075816 0.000000 6 C 2.474186 2.722697 3.461021 1.502473 2.207429 7 H 2.700870 2.556916 3.765113 2.144610 3.045997 8 H 3.342607 3.717653 4.240061 2.151237 2.438131 9 C 3.207999 3.326998 4.098155 2.516095 3.077843 10 H 3.608252 3.982823 4.321718 2.768234 2.955018 11 H 4.157462 4.125838 5.108306 3.444521 4.015535 12 C 2.935102 2.756160 3.704190 2.893103 3.636777 13 H 3.506565 2.998866 4.321215 3.636779 4.515154 14 C 2.626395 2.637661 3.039441 2.935114 3.506573 15 H 2.637659 3.046014 2.822364 2.756171 2.998874 16 H 3.039452 2.822377 3.244687 3.704208 4.321229 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083590 1.755479 0.000000 9 C 1.589092 2.186721 2.191975 0.000000 10 H 2.186719 3.062076 2.480842 1.083400 0.000000 11 H 2.191975 2.480846 2.505786 1.083590 1.755479 12 C 2.516102 2.768244 3.444526 1.502473 2.144609 13 H 3.077850 2.955030 4.015540 2.207429 3.045996 14 C 3.208014 3.608269 4.157474 2.474190 2.700872 15 H 3.327014 3.982838 4.125852 2.722703 2.556921 16 H 4.098172 4.321738 5.108321 3.461024 3.765114 11 12 13 14 15 11 H 0.000000 12 C 2.151236 0.000000 13 H 2.438128 1.075816 0.000000 14 C 3.342607 1.317912 2.075372 0.000000 15 H 3.717656 2.092202 3.041412 1.070862 0.000000 16 H 4.240060 2.097165 2.425845 1.074354 1.818170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841800 3.7462730 2.3587035 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9226316759 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=4687208. SCF Done: E(RHF) = -231.671716407 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+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= 6.52D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-03 2.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 7.40D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.76D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004000711 -0.017160609 -0.000168670 2 1 0.000562921 -0.000911354 -0.000187036 3 1 0.000168418 -0.002700792 0.000132561 4 6 0.000252229 -0.002595044 -0.000691166 5 1 -0.000240525 -0.000579937 0.000037226 6 6 0.000626183 0.002709994 0.000663734 7 1 0.000203043 0.000260152 0.000070641 8 1 0.000015763 0.000115639 0.000234440 9 6 0.001971810 -0.002012714 -0.000483963 10 1 0.000312733 -0.000121756 -0.000034930 11 1 0.000101240 -0.000084246 -0.000226324 12 6 -0.001165512 0.002350082 0.000628070 13 1 -0.000490340 0.000383885 -0.000087800 14 6 -0.005139457 0.016854761 0.000089779 15 1 0.000004625 0.001063552 0.000226312 16 1 -0.001183842 0.002428386 -0.000202874 ------------------------------------------------------------------- Cartesian Forces: Max 0.017160609 RMS 0.003736441 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000187( 1) 3 H 1 0.000101( 2) 2 -0.000385( 16) 4 C 1 -0.006211( 3) 2 0.000548( 17) 3 -0.004958( 30) 0 5 H 4 0.000052( 4) 1 0.000934( 18) 2 0.000764( 31) 0 6 C 4 0.005079( 5) 1 0.028188( 19) 2 -0.002247( 32) 0 7 H 6 0.000035( 6) 4 -0.000408( 20) 1 0.000478( 33) 0 8 H 6 -0.000184( 7) 4 0.000377( 21) 1 0.000029( 34) 0 9 C 6 0.021472( 8) 4 0.098227( 22) 1 0.041983( 35) 0 10 H 9 0.000035( 9) 6 -0.000399( 23) 4 -0.000549( 36) 0 11 H 9 -0.000184( 10) 6 -0.000098( 24) 4 -0.000360( 37) 0 12 C 9 0.005078( 11) 6 0.098418( 25) 4 -0.016951( 38) 0 13 H 12 0.000052( 12) 9 -0.000585( 26) 6 -0.000998( 39) 0 14 C 12 -0.006211( 13) 9 0.027454( 27) 6 0.042622( 40) 0 15 H 14 -0.000187( 14) 12 -0.000009( 28) 9 0.001904( 41) 0 16 H 14 0.000101( 15) 12 -0.002582( 29) 9 -0.004252( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.098418251 RMS 0.024592787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # 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 1.488887 -0.984093 0.201324 2 1 0 1.434676 -0.675796 1.225619 3 1 0 2.473884 -1.025881 -0.225483 4 6 0 0.412747 -1.303318 -0.488342 5 1 0 0.504981 -1.603377 -1.517376 6 6 0 -0.981016 -1.074533 0.027434 7 1 0 -1.042221 -1.295620 1.086363 8 1 0 -1.700641 -1.698489 -0.489601 9 6 0 -1.372952 0.443276 -0.190423 10 1 0 -1.399368 0.640864 -1.255419 11 1 0 -2.367345 0.607596 0.207932 12 6 0 -0.358077 1.317976 0.492127 13 1 0 -0.560802 1.588408 1.513510 14 6 0 0.812443 1.601236 -0.041979 15 1 0 1.051270 1.342444 -1.053490 16 1 0 1.581379 2.113376 0.506272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818848 0.000000 4 C 1.317430 2.091838 2.096271 0.000000 5 H 2.074973 3.041178 2.424679 1.075850 0.000000 6 C 2.477668 2.725841 3.464487 1.503644 2.207782 7 H 2.699416 2.557067 3.762537 2.143988 3.044340 8 H 3.340782 3.717270 4.236604 2.150016 2.435187 9 C 3.221951 3.337704 4.117984 2.515564 3.078348 10 H 3.620028 3.990106 4.340609 2.766227 2.954959 11 H 4.171815 4.139824 5.127728 3.444604 4.014392 12 C 2.965699 2.779766 3.745482 2.902873 3.649285 13 H 3.541302 3.031738 4.366683 3.649286 4.528759 14 C 2.683412 2.679338 3.113809 2.965709 3.541310 15 H 2.679337 3.068327 2.884163 2.779777 3.031746 16 H 3.113818 2.884174 3.344692 3.745498 4.366696 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754845 0.000000 9 C 1.582661 2.182504 2.187245 0.000000 10 H 2.182502 3.059651 2.479882 1.083492 0.000000 11 H 2.187246 2.479884 2.499815 1.083746 1.754845 12 C 2.515570 2.766235 3.444609 1.503644 2.143988 13 H 3.078353 2.954968 4.014396 2.207782 3.044339 14 C 3.221964 3.620042 4.171826 2.477672 2.699418 15 H 3.337718 3.990120 4.139837 2.725846 2.557071 16 H 4.117999 4.340626 5.127741 3.464489 3.762538 11 12 13 14 15 11 H 0.000000 12 C 2.150015 0.000000 13 H 2.435185 1.075850 0.000000 14 C 3.340782 1.317430 2.074973 0.000000 15 H 3.717272 2.091839 3.041178 1.071058 0.000000 16 H 4.236602 2.096270 2.424677 1.074304 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942288 3.6788023 2.3352259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3992033563 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=4687208. SCF Done: E(RHF) = -231.674227068 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.32D+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= 6.42D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 7.22D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003397398 -0.015110038 -0.000436665 2 1 0.000521175 -0.000903042 -0.000153560 3 1 0.000091449 -0.002318060 0.000073523 4 6 0.000320362 -0.002982426 -0.000572890 5 1 -0.000223477 -0.000515165 0.000020246 6 6 0.000937994 0.001820176 0.000823195 7 1 0.000215981 0.000227638 0.000090305 8 1 0.000018641 0.000070985 0.000250067 9 6 0.001816548 -0.001081032 -0.000632562 10 1 0.000310176 -0.000086478 -0.000053876 11 1 0.000083479 -0.000043586 -0.000242989 12 6 -0.001284812 0.002723790 0.000506235 13 1 -0.000445640 0.000335684 -0.000066548 14 6 -0.004669776 0.014768425 0.000348523 15 1 -0.000022720 0.001036713 0.000188052 16 1 -0.001066780 0.002056414 -0.000141056 ------------------------------------------------------------------- Cartesian Forces: Max 0.015110038 RMS 0.003299140 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000154( 1) 3 H 1 0.000054( 2) 2 -0.000212( 16) 4 C 1 -0.005759( 3) 2 0.000350( 17) 3 -0.004220( 30) 0 5 H 4 0.000057( 4) 1 0.000849( 18) 2 0.000666( 31) 0 6 C 4 0.004526( 5) 1 0.025254( 19) 2 -0.001198( 32) 0 7 H 6 0.000054( 6) 4 -0.000442( 20) 1 0.000422( 33) 0 8 H 6 -0.000175( 7) 4 0.000372( 21) 1 0.000112( 34) 0 9 C 6 0.020287( 8) 4 0.087657( 22) 1 0.037157( 35) 0 10 H 9 0.000054( 9) 6 -0.000328( 23) 4 -0.000562( 36) 0 11 H 9 -0.000174( 10) 6 -0.000007( 24) 4 -0.000387( 37) 0 12 C 9 0.004526( 11) 6 0.088116( 25) 4 -0.016672( 38) 0 13 H 12 0.000057( 12) 9 -0.000542( 26) 6 -0.000880( 39) 0 14 C 12 -0.005759( 13) 9 0.024582( 27) 6 0.037360( 40) 0 15 H 14 -0.000154( 14) 12 -0.000072( 28) 9 0.001853( 41) 0 16 H 14 0.000054( 15) 12 -0.002316( 29) 9 -0.003594( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.088115863 RMS 0.021989235 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08398 # 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 1.495006 -1.011991 0.200423 2 1 0 1.445874 -0.696075 1.222879 3 1 0 2.478946 -1.076163 -0.225885 4 6 0 0.413172 -1.309375 -0.489440 5 1 0 0.500111 -1.614816 -1.517395 6 6 0 -0.979015 -1.071418 0.029183 7 1 0 -1.037047 -1.290535 1.088782 8 1 0 -1.700355 -1.697154 -0.483597 9 6 0 -1.369460 0.441635 -0.191792 10 1 0 -1.392088 0.639120 -1.256976 11 1 0 -2.365663 0.606789 0.202063 12 6 0 -0.360871 1.323398 0.493061 13 1 0 -0.570678 1.595891 1.512508 14 6 0 0.803677 1.628422 -0.041261 15 1 0 1.050417 1.365498 -1.050034 16 1 0 1.560622 2.159446 0.505588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071276 0.000000 3 H 1.074242 1.819512 0.000000 4 C 1.317085 2.091566 2.095536 0.000000 5 H 2.074635 3.040995 2.423619 1.075892 0.000000 6 C 2.480652 2.728715 3.467359 1.504586 2.207940 7 H 2.697788 2.556611 3.759855 2.143426 3.043053 8 H 3.338811 3.716582 4.233037 2.148814 2.432605 9 C 3.236051 3.349893 4.137040 2.516428 3.079206 10 H 3.631182 3.998306 4.357780 2.764906 2.954396 11 H 4.186313 4.155399 5.146427 3.445546 4.013070 12 C 2.997325 2.806285 3.786732 2.914781 3.662830 13 H 3.576264 3.066509 4.411586 3.662831 4.542636 14 C 2.740096 2.722821 3.186753 2.997334 3.576271 15 H 2.722821 3.093962 2.946460 2.806295 3.066518 16 H 3.186761 2.946468 3.442026 3.786746 4.411598 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754335 0.000000 9 C 1.578166 2.179628 2.183818 0.000000 10 H 2.179627 3.058136 2.480185 1.083572 0.000000 11 H 2.183818 2.480187 2.494177 1.083891 1.754335 12 C 2.516432 2.764912 3.445550 1.504587 2.143426 13 H 3.079210 2.954403 4.013072 2.207940 3.043052 14 C 3.236062 3.631194 4.186322 2.480655 2.697789 15 H 3.349905 3.998318 4.155410 2.728719 2.556615 16 H 4.137053 4.357794 5.146438 3.467361 3.759856 11 12 13 14 15 11 H 0.000000 12 C 2.148813 0.000000 13 H 2.432604 1.075892 0.000000 14 C 3.338811 1.317085 2.074635 0.000000 15 H 3.716584 2.091567 3.040995 1.071276 0.000000 16 H 4.233035 2.095536 2.423618 1.074242 1.819512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063149 3.6096447 2.3110578 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8547098619 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=4687208. SCF Done: E(RHF) = -231.676440664 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.32D+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 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 9.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.97D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.72D-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 0.002874661 -0.013278750 -0.000627663 2 1 0.000472889 -0.000869500 -0.000129652 3 1 0.000041247 -0.001973055 0.000022630 4 6 0.000330727 -0.003127738 -0.000471273 5 1 -0.000210258 -0.000450897 0.000007668 6 6 0.001096385 0.001347643 0.000943549 7 1 0.000220020 0.000216452 0.000103448 8 1 0.000016411 0.000051890 0.000264495 9 6 0.001732537 -0.000588646 -0.000747747 10 1 0.000309768 -0.000074333 -0.000066768 11 1 0.000073915 -0.000027657 -0.000258239 12 6 -0.001335209 0.002858392 0.000401829 13 1 -0.000403909 0.000286162 -0.000050170 14 6 -0.004230334 0.012914865 0.000533757 15 1 -0.000044336 0.000984425 0.000159306 16 1 -0.000944515 0.001730747 -0.000085171 ------------------------------------------------------------------- Cartesian Forces: Max 0.013278750 RMS 0.002917753 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000130( 1) 3 H 1 0.000029( 2) 2 -0.000076( 16) 4 C 1 -0.005302( 3) 2 0.000171( 17) 3 -0.003555( 30) 0 5 H 4 0.000058( 4) 1 0.000770( 18) 2 0.000568( 31) 0 6 C 4 0.003987( 5) 1 0.022542( 19) 2 -0.000322( 32) 0 7 H 6 0.000067( 6) 4 -0.000454( 20) 1 0.000403( 33) 0 8 H 6 -0.000172( 7) 4 0.000386( 21) 1 0.000153( 34) 0 9 C 6 0.018616( 8) 4 0.077675( 22) 1 0.032800( 35) 0 10 H 9 0.000067( 9) 6 -0.000304( 23) 4 -0.000567( 36) 0 11 H 9 -0.000172( 10) 6 0.000032( 24) 4 -0.000415( 37) 0 12 C 9 0.003987( 11) 6 0.078319( 25) 4 -0.016140( 38) 0 13 H 12 0.000058( 12) 9 -0.000506( 26) 6 -0.000765( 39) 0 14 C 12 -0.005302( 13) 9 0.021925( 27) 6 0.032618( 40) 0 15 H 14 -0.000130( 14) 12 -0.000119( 28) 9 0.001757( 41) 0 16 H 14 0.000029( 15) 12 -0.002060( 29) 9 -0.003011( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.078318839 RMS 0.019532075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39826 # 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 1.500891 -1.039770 0.199046 2 1 0 1.457380 -0.718056 1.220188 3 1 0 2.483151 -1.124739 -0.227338 4 6 0 0.413633 -1.316345 -0.490480 5 1 0 0.494848 -1.626062 -1.517671 6 6 0 -0.976496 -1.068691 0.031413 7 1 0 -1.031143 -1.284897 1.091863 8 1 0 -1.700139 -1.696024 -0.476438 9 6 0 -1.365655 0.440604 -0.193584 10 1 0 -1.383821 0.637283 -1.259076 11 1 0 -2.363996 0.606165 0.195035 12 6 0 -0.364082 1.329631 0.493910 13 1 0 -0.580829 1.603003 1.511717 14 6 0 0.794709 1.655374 -0.040098 15 1 0 1.048986 1.390181 -1.046646 16 1 0 1.539844 2.203576 0.505892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071505 0.000000 3 H 1.074177 1.820145 0.000000 4 C 1.316840 2.091348 2.094960 0.000000 5 H 2.074362 3.040857 2.422732 1.075938 0.000000 6 C 2.483221 2.731279 3.469763 1.505379 2.207981 7 H 2.695998 2.555489 3.757154 2.142936 3.042156 8 H 3.336697 3.715493 4.229460 2.147647 2.430438 9 C 3.250039 3.363149 4.155086 2.518111 3.079900 10 H 3.641454 4.007008 4.372948 2.763737 2.952794 11 H 4.200770 4.172219 5.164228 3.446911 4.011133 12 C 3.029708 2.835176 3.827644 2.928318 3.677001 13 H 3.611220 3.102676 4.455654 3.677001 4.556439 14 C 2.796370 2.767783 3.258055 3.029716 3.611227 15 H 2.767784 3.122496 3.008806 2.835185 3.102685 16 H 3.258061 3.008812 3.536259 3.827656 4.455665 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084029 1.753896 0.000000 9 C 1.574814 2.177528 2.181070 0.000000 10 H 2.177527 3.057135 2.481311 1.083645 0.000000 11 H 2.181071 2.481312 2.488304 1.084029 1.753896 12 C 2.518115 2.763742 3.446914 1.505379 2.142936 13 H 3.079903 2.952799 4.011134 2.207980 3.042156 14 C 3.250048 3.641465 4.200778 2.483223 2.695999 15 H 3.363160 4.007019 4.172229 2.731282 2.555491 16 H 4.155097 4.372960 5.164237 3.469764 3.757154 11 12 13 14 15 11 H 0.000000 12 C 2.147647 0.000000 13 H 2.430437 1.075938 0.000000 14 C 3.336696 1.316840 2.074361 0.000000 15 H 3.715494 2.091349 3.040857 1.071505 0.000000 16 H 4.229459 2.094960 2.422731 1.074177 1.820145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203693 3.5401909 2.2866746 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3051615578 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=4687208. SCF Done: E(RHF) = -231.678392016 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.32D+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= 6.24D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.73D-08. Inverted reduced A of dimension 317 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 0.002423421 -0.011650456 -0.000756296 2 1 0.000424994 -0.000822448 -0.000111875 3 1 0.000007696 -0.001673884 -0.000019122 4 6 0.000301313 -0.003084570 -0.000379511 5 1 -0.000200062 -0.000386199 -0.000001080 6 6 0.001163842 0.001076659 0.001044650 7 1 0.000220296 0.000215096 0.000112886 8 1 0.000013947 0.000042123 0.000278124 9 6 0.001668456 -0.000316833 -0.000848599 10 1 0.000310550 -0.000072704 -0.000076132 11 1 0.000068694 -0.000019953 -0.000272401 12 6 -0.001327097 0.002809520 0.000308573 13 1 -0.000364064 0.000234892 -0.000037961 14 6 -0.003822683 0.011274941 0.000659377 15 1 -0.000059674 0.000920415 0.000137153 16 1 -0.000829631 0.001453402 -0.000037787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011650456 RMS 0.002578574 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000112( 1) 3 H 1 0.000015( 2) 2 0.000029( 16) 4 C 1 -0.004857( 3) 2 0.000016( 17) 3 -0.002980( 30) 0 5 H 4 0.000055( 4) 1 0.000697( 18) 2 0.000469( 31) 0 6 C 4 0.003469( 5) 1 0.020071( 19) 2 0.000407( 32) 0 7 H 6 0.000076( 6) 4 -0.000457( 20) 1 0.000402( 33) 0 8 H 6 -0.000173( 7) 4 0.000403( 21) 1 0.000178( 34) 0 9 C 6 0.016769( 8) 4 0.068384( 22) 1 0.028925( 35) 0 10 H 9 0.000076( 9) 6 -0.000302( 23) 4 -0.000569( 36) 0 11 H 9 -0.000173( 10) 6 0.000053( 24) 4 -0.000441( 37) 0 12 C 9 0.003469( 11) 6 0.069168( 25) 4 -0.015407( 38) 0 13 H 12 0.000055( 12) 9 -0.000475( 26) 6 -0.000650( 39) 0 14 C 12 -0.004857( 13) 9 0.019504( 27) 6 0.028407( 40) 0 15 H 14 -0.000112( 14) 12 -0.000151( 28) 9 0.001640( 41) 0 16 H 14 0.000015( 15) 12 -0.001827( 29) 9 -0.002511( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.069167905 RMS 0.017252514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71257 # 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 1.506547 -1.067408 0.197216 2 1 0 1.469133 -0.741550 1.217530 3 1 0 2.486583 -1.171585 -0.229863 4 6 0 0.414056 -1.323967 -0.491444 5 1 0 0.489107 -1.636860 -1.518194 6 6 0 -0.973542 -1.066144 0.034182 7 1 0 -1.024486 -1.278463 1.095670 8 1 0 -1.700010 -1.695038 -0.467958 9 6 0 -1.361497 0.439965 -0.195861 10 1 0 -1.374418 0.635157 -1.261771 11 1 0 -2.362304 0.605667 0.186681 12 6 0 -0.367640 1.336412 0.494657 13 1 0 -0.591198 1.609481 1.511125 14 6 0 0.785556 1.682074 -0.038510 15 1 0 1.047019 1.416299 -1.043310 16 1 0 1.519128 2.245785 0.507221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071738 0.000000 3 H 1.074113 1.820736 0.000000 4 C 1.316667 2.091169 2.094519 0.000000 5 H 2.074148 3.040759 2.422021 1.075988 0.000000 6 C 2.485442 2.733556 3.471786 1.506049 2.207924 7 H 2.694048 2.553676 3.754473 2.142523 3.041660 8 H 3.334424 3.713957 4.225903 2.146514 2.428706 9 C 3.263795 3.377294 4.172046 2.520201 3.080017 10 H 3.650662 4.015973 4.385941 2.762283 2.949668 11 H 4.215127 4.190173 5.181104 3.448407 4.008250 12 C 3.062581 2.866043 3.868019 2.942968 3.691332 13 H 3.645905 3.139825 4.498678 3.691332 4.569744 14 C 2.852201 2.814048 3.327684 3.062588 3.645912 15 H 2.814049 3.153710 3.071023 2.866052 3.139834 16 H 3.327689 3.071027 3.627352 3.868028 4.498687 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753511 0.000000 9 C 1.572194 2.175919 2.178731 0.000000 10 H 2.175919 3.056456 2.483134 1.083712 0.000000 11 H 2.178731 2.483136 2.482021 1.084163 1.753511 12 C 2.520204 2.762288 3.448410 1.506049 2.142523 13 H 3.080018 2.949671 4.008251 2.207924 3.041660 14 C 3.263803 3.650671 4.215134 2.485444 2.694048 15 H 3.377303 4.015982 4.190181 2.733559 2.553677 16 H 4.172055 4.385951 5.181111 3.471787 3.754473 11 12 13 14 15 11 H 0.000000 12 C 2.146513 0.000000 13 H 2.428705 1.075988 0.000000 14 C 3.334424 1.316667 2.074148 0.000000 15 H 3.713958 2.091169 3.040759 1.071738 0.000000 16 H 4.225901 2.094519 2.422020 1.074113 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362831 3.4713816 2.2624122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7610307445 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=4687208. SCF Done: E(RHF) = -231.680111113 A.U. after 10 cycles Convg = 0.6666D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.32D+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= 6.15D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 8.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 6.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.73D-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 0.002036050 -0.010207836 -0.000835765 2 1 0.000380341 -0.000769822 -0.000098019 3 1 -0.000015244 -0.001418229 -0.000052429 4 6 0.000250899 -0.002911649 -0.000293710 5 1 -0.000191371 -0.000321415 -0.000006884 6 6 0.001171483 0.000904111 0.001131122 7 1 0.000218578 0.000217466 0.000119145 8 1 0.000012938 0.000035029 0.000290478 9 6 0.001600225 -0.000160599 -0.000939252 10 1 0.000311066 -0.000075405 -0.000082475 11 1 0.000065887 -0.000013884 -0.000285021 12 6 -0.001273127 0.002637555 0.000223000 13 1 -0.000325089 0.000182898 -0.000028861 14 6 -0.003446435 0.009829392 0.000738082 15 1 -0.000069960 0.000853054 0.000119497 16 1 -0.000726242 0.001219335 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010207836 RMS 0.002275174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000098( 1) 3 H 1 0.000007( 2) 2 0.000110( 16) 4 C 1 -0.004432( 3) 2 -0.000114( 17) 3 -0.002489( 30) 0 5 H 4 0.000048( 4) 1 0.000627( 18) 2 0.000370( 31) 0 6 C 4 0.002986( 5) 1 0.017839( 19) 2 0.001009( 32) 0 7 H 6 0.000082( 6) 4 -0.000455( 20) 1 0.000406( 33) 0 8 H 6 -0.000175( 7) 4 0.000419( 21) 1 0.000200( 34) 0 9 C 6 0.014913( 8) 4 0.059851( 22) 1 0.025509( 35) 0 10 H 9 0.000082( 9) 6 -0.000307( 23) 4 -0.000569( 36) 0 11 H 9 -0.000175( 10) 6 0.000071( 24) 4 -0.000464( 37) 0 12 C 9 0.002986( 11) 6 0.060745( 25) 4 -0.014524( 38) 0 13 H 12 0.000048( 12) 9 -0.000447( 26) 6 -0.000536( 39) 0 14 C 12 -0.004432( 13) 9 0.017320( 27) 6 0.024701( 40) 0 15 H 14 -0.000098( 14) 12 -0.000171( 28) 9 0.001519( 41) 0 16 H 14 0.000007( 15) 12 -0.001620( 29) 9 -0.002088( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.060745303 RMS 0.015166184 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02687 # 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 1.511980 -1.094891 0.194960 2 1 0 1.481117 -0.766455 1.214911 3 1 0 2.489309 -1.216744 -0.233486 4 6 0 0.414380 -1.331999 -0.492310 5 1 0 0.482824 -1.646921 -1.518956 6 6 0 -0.970219 -1.063663 0.037551 7 1 0 -1.017039 -1.271059 1.100266 8 1 0 -1.699957 -1.694221 -0.458000 9 6 0 -1.356979 0.439588 -0.198687 10 1 0 -1.363754 0.632611 -1.265113 11 1 0 -2.360570 0.605329 0.176847 12 6 0 -0.371475 1.343503 0.495281 13 1 0 -0.601695 1.615041 1.510726 14 6 0 0.776235 1.708513 -0.036524 15 1 0 1.044552 1.443757 -1.040033 16 1 0 1.498506 2.286143 0.509605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071971 0.000000 3 H 1.074052 1.821281 0.000000 4 C 1.316543 2.091021 2.094183 0.000000 5 H 2.073984 3.040697 2.421460 1.076041 0.000000 6 C 2.487381 2.735609 3.473504 1.506609 2.207768 7 H 2.691942 2.551186 3.751843 2.142189 3.041577 8 H 3.331980 3.711955 4.222362 2.145414 2.427426 9 C 3.277271 3.392284 4.187908 2.522389 3.079206 10 H 3.658677 4.025071 4.396642 2.760195 2.944580 11 H 4.229388 4.209267 5.197081 3.449835 4.004157 12 C 3.095700 2.898601 3.907691 2.958245 3.705350 13 H 3.680026 3.177600 4.540439 3.705349 4.582091 14 C 2.907573 2.861541 3.395666 3.095706 3.680033 15 H 2.861543 3.187538 3.133066 2.898609 3.177609 16 H 3.395669 3.133068 3.715385 3.907699 4.540447 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753180 0.000000 9 C 1.570082 2.174661 2.176698 0.000000 10 H 2.174661 3.056009 2.485680 1.083775 0.000000 11 H 2.176698 2.485681 2.475352 1.084293 1.753179 12 C 2.522392 2.760198 3.449837 1.506609 2.142189 13 H 3.079206 2.944582 4.004158 2.207768 3.041577 14 C 3.277278 3.658685 4.229393 2.487382 2.691942 15 H 3.392291 4.025079 4.209274 2.735611 2.551187 16 H 4.187915 4.396650 5.197087 3.473505 3.751843 11 12 13 14 15 11 H 0.000000 12 C 2.145414 0.000000 13 H 2.427425 1.076041 0.000000 14 C 3.331980 1.316543 2.073984 0.000000 15 H 3.711955 2.091021 3.040697 1.071971 0.000000 16 H 4.222361 2.094183 2.421459 1.074052 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539099 3.4038715 2.2385124 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2292049447 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=4687208. SCF Done: E(RHF) = -231.681624578 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.32D+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= 6.07D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-10 5.94D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-15 1.71D-08. Inverted reduced A of dimension 316 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 0.001704268 -0.008933662 -0.000876662 2 1 0.000339595 -0.000716280 -0.000086980 3 1 -0.000031001 -0.001200782 -0.000078306 4 6 0.000193459 -0.002659550 -0.000212434 5 1 -0.000182920 -0.000258044 -0.000010254 6 6 0.001138349 0.000783714 0.001200527 7 1 0.000215124 0.000220341 0.000121795 8 1 0.000013689 0.000029021 0.000300467 9 6 0.001520804 -0.000070441 -0.001016439 10 1 0.000309881 -0.000079531 -0.000085446 11 1 0.000064827 -0.000007960 -0.000295031 12 6 -0.001186325 0.002393327 0.000143740 13 1 -0.000286710 0.000132091 -0.000022252 14 6 -0.003101470 0.008558801 0.000779899 15 1 -0.000076801 0.000786750 0.000105166 16 1 -0.000634770 0.001022205 0.000032211 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933662 RMS 0.002003902 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000087( 1) 3 H 1 0.000003( 2) 2 0.000171( 16) 4 C 1 -0.004032( 3) 2 -0.000221( 17) 3 -0.002072( 30) 0 5 H 4 0.000040( 4) 1 0.000557( 18) 2 0.000274( 31) 0 6 C 4 0.002544( 5) 1 0.015829( 19) 2 0.001498( 32) 0 7 H 6 0.000085( 6) 4 -0.000449( 20) 1 0.000411( 33) 0 8 H 6 -0.000178( 7) 4 0.000429( 21) 1 0.000217( 34) 0 9 C 6 0.013136( 8) 4 0.052109( 22) 1 0.022510( 35) 0 10 H 9 0.000085( 9) 6 -0.000315( 23) 4 -0.000565( 36) 0 11 H 9 -0.000178( 10) 6 0.000087( 24) 4 -0.000480( 37) 0 12 C 9 0.002544( 11) 6 0.053089( 25) 4 -0.013538( 38) 0 13 H 12 0.000040( 12) 9 -0.000419( 26) 6 -0.000425( 39) 0 14 C 12 -0.004032( 13) 9 0.015357( 27) 6 0.021459( 40) 0 15 H 14 -0.000087( 14) 12 -0.000184( 28) 9 0.001400( 41) 0 16 H 14 0.000003( 15) 12 -0.001438( 29) 9 -0.001732( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.053088534 RMS 0.013277638 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34119 # 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 1.517194 -1.122205 0.192308 2 1 0 1.493327 -0.792731 1.212350 3 1 0 2.491382 -1.260264 -0.238226 4 6 0 0.414561 -1.340227 -0.493050 5 1 0 0.475966 -1.655955 -1.519952 6 6 0 -0.966588 -1.061179 0.041568 7 1 0 -1.008778 -1.262565 1.105694 8 1 0 -1.699957 -1.693616 -0.446447 9 6 0 -1.352112 0.439383 -0.202115 10 1 0 -1.351742 0.629554 -1.269137 11 1 0 -2.358784 0.605203 0.165418 12 6 0 -0.375514 1.350696 0.495754 13 1 0 -0.612203 1.619417 1.510520 14 6 0 0.766759 1.734684 -0.034166 15 1 0 1.041603 1.472516 -1.036831 16 1 0 1.477995 2.324717 0.513067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072199 0.000000 3 H 1.073993 1.821777 0.000000 4 C 1.316453 2.090904 2.093923 0.000000 5 H 2.073856 3.040667 2.421011 1.076096 0.000000 6 C 2.489100 2.737513 3.474978 1.507068 2.207502 7 H 2.689705 2.548068 3.749299 2.141940 3.041914 8 H 3.329352 3.709484 4.218824 2.144351 2.426618 9 C 3.290448 3.408129 4.202684 2.524438 3.077175 10 H 3.665416 4.034240 4.404973 2.757204 2.937171 11 H 4.243568 4.229545 5.212198 3.451046 3.998639 12 C 3.128844 2.932637 3.946509 2.973722 3.718607 13 H 3.713288 3.215683 4.580711 3.718606 4.593031 14 C 2.962475 2.910246 3.462034 3.128849 3.713294 15 H 2.910248 3.224006 3.194951 2.932644 3.215692 16 H 3.462036 3.194951 3.800458 3.946515 4.580718 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752904 0.000000 9 C 1.568343 2.173677 2.174944 0.000000 10 H 2.173677 3.055742 2.489014 1.083836 0.000000 11 H 2.174944 2.489015 2.468401 1.084419 1.752904 12 C 2.524440 2.757206 3.451048 1.507069 2.141940 13 H 3.077175 2.937172 3.998639 2.207502 3.041914 14 C 3.290453 3.665422 4.243572 2.489101 2.689705 15 H 3.408136 4.034247 4.229550 2.737515 2.548068 16 H 4.202689 4.404980 5.212202 3.474979 3.749299 11 12 13 14 15 11 H 0.000000 12 C 2.144351 0.000000 13 H 2.426618 1.076096 0.000000 14 C 3.329351 1.316453 2.073856 0.000000 15 H 3.709483 2.090904 3.040667 1.072199 0.000000 16 H 4.218823 2.093923 2.421011 1.073993 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730935 3.3381255 2.2151557 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7144431994 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=4687208. SCF Done: E(RHF) = -231.682956317 A.U. after 10 cycles Convg = 0.6121D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.32D+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 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-10 5.54D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419645 -0.007811237 -0.000886987 2 1 0.000302429 -0.000664085 -0.000078377 3 1 -0.000041728 -0.001016250 -0.000097460 4 6 0.000138453 -0.002367746 -0.000136289 5 1 -0.000173798 -0.000198154 -0.000011322 6 6 0.001078480 0.000693625 0.001248086 7 1 0.000209793 0.000221795 0.000120221 8 1 0.000016090 0.000024349 0.000306840 9 6 0.001430740 -0.000020606 -0.001074370 10 1 0.000305833 -0.000083505 -0.000084520 11 1 0.000065382 -0.000002498 -0.000301199 12 6 -0.001078321 0.002115733 0.000071249 13 1 -0.000249194 0.000084713 -0.000017959 14 6 -0.002787730 0.007444226 0.000792245 15 1 -0.000081558 0.000723312 0.000093663 16 1 -0.000554517 0.000856329 0.000056178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007811237 RMS 0.001762069 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000078( 1) 3 H 1 0.000001( 2) 2 0.000216( 16) 4 C 1 -0.003660( 3) 2 -0.000307( 17) 3 -0.001721( 30) 0 5 H 4 0.000030( 4) 1 0.000490( 18) 2 0.000185( 31) 0 6 C 4 0.002148( 5) 1 0.014017( 19) 2 0.001877( 32) 0 7 H 6 0.000084( 6) 4 -0.000437( 20) 1 0.000414( 33) 0 8 H 6 -0.000181( 7) 4 0.000432( 21) 1 0.000231( 34) 0 9 C 6 0.011482( 8) 4 0.045166( 22) 1 0.019879( 35) 0 10 H 9 0.000084( 9) 6 -0.000320( 23) 4 -0.000555( 36) 0 11 H 9 -0.000181( 10) 6 0.000100( 24) 4 -0.000488( 37) 0 12 C 9 0.002148( 11) 6 0.046203( 25) 4 -0.012484( 38) 0 13 H 12 0.000030( 12) 9 -0.000389( 26) 6 -0.000321( 39) 0 14 C 12 -0.003660( 13) 9 0.013593( 27) 6 0.018634( 40) 0 15 H 14 -0.000078( 14) 12 -0.000192( 28) 9 0.001286( 41) 0 16 H 14 0.000001( 15) 12 -0.001277( 29) 9 -0.001433( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046203445 RMS 0.011583981 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65550 # 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 1.522189 -1.149338 0.189294 2 1 0 1.505745 -0.820351 1.209873 3 1 0 2.492842 -1.302203 -0.244074 4 6 0 0.414569 -1.348468 -0.493637 5 1 0 0.468535 -1.663709 -1.521168 6 6 0 -0.962702 -1.058646 0.046254 7 1 0 -0.999707 -1.252922 1.111953 8 1 0 -1.699982 -1.693253 -0.433247 9 6 0 -1.346916 0.439286 -0.206173 10 1 0 -1.338354 0.625933 -1.273841 11 1 0 -2.356927 0.605332 0.152344 12 6 0 -0.379688 1.357820 0.496052 13 1 0 -0.622595 1.622391 1.510502 14 6 0 0.757138 1.760577 -0.031473 15 1 0 1.038174 1.502546 -1.033732 16 1 0 1.457605 2.361579 0.517604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072420 0.000000 3 H 1.073938 1.822225 0.000000 4 C 1.316385 2.090817 2.093715 0.000000 5 H 2.073752 3.040665 2.420636 1.076155 0.000000 6 C 2.490657 2.739347 3.476262 1.507433 2.207114 7 H 2.687376 2.544404 3.746883 2.141780 3.042664 8 H 3.326528 3.706547 4.215268 2.143327 2.426296 9 C 3.303314 3.424842 4.216392 2.526169 3.073704 10 H 3.670840 4.043448 4.410918 2.753129 2.927197 11 H 4.257673 4.251020 5.226480 3.451929 3.991544 12 C 3.161816 2.967967 3.984337 2.989034 3.730724 13 H 3.745420 3.253797 4.619279 3.730722 4.602178 14 C 3.016894 2.960158 3.526824 3.161821 3.745426 15 H 2.960161 3.263163 3.256722 2.967974 3.253806 16 H 3.526825 3.256720 3.882675 3.984342 4.619285 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084541 1.752689 0.000000 9 C 1.566889 2.172919 2.173463 0.000000 10 H 2.172918 3.055616 2.493190 1.083894 0.000000 11 H 2.173463 2.493191 2.461297 1.084541 1.752689 12 C 2.526170 2.753131 3.451930 1.507433 2.141780 13 H 3.073704 2.927196 3.991544 2.207114 3.042664 14 C 3.303318 3.670845 4.257676 2.490657 2.687375 15 H 3.424847 4.043454 4.251025 2.739348 2.544404 16 H 4.216396 4.410923 5.226484 3.476262 3.746883 11 12 13 14 15 11 H 0.000000 12 C 2.143327 0.000000 13 H 2.426296 1.076155 0.000000 14 C 3.326528 1.316385 2.073752 0.000000 15 H 3.706546 2.090817 3.040665 1.072420 0.000000 16 H 4.215267 2.093715 2.420635 1.073938 1.822225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936941 3.2744624 2.1924748 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2201017339 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=4687208. SCF Done: E(RHF) = -231.684127772 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.32D+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= 5.93D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 5.13D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-15 1.71D-08. Inverted reduced A of dimension 314 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 0.001174561 -0.006824650 -0.000872594 2 1 0.000268174 -0.000613982 -0.000072151 3 1 -0.000048961 -0.000860060 -0.000110229 4 6 0.000092155 -0.002065541 -0.000067180 5 1 -0.000163385 -0.000143832 -0.000010073 6 6 0.001002685 0.000622127 0.001268931 7 1 0.000202423 0.000220514 0.000114037 8 1 0.000019889 0.000021585 0.000308456 9 6 0.001332838 0.000004273 -0.001107233 10 1 0.000298082 -0.000086284 -0.000079382 11 1 0.000067472 0.000001844 -0.000302406 12 6 -0.000958578 0.001833222 0.000007212 13 1 -0.000213046 0.000042882 -0.000015987 14 6 -0.002504576 0.006467883 0.000780493 15 1 -0.000085168 0.000663054 0.000084818 16 1 -0.000484564 0.000716967 0.000073290 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824650 RMS 0.001547211 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000072( 1) 3 H 1 0.000000( 2) 2 0.000245( 16) 4 C 1 -0.003317( 3) 2 -0.000371( 17) 3 -0.001427( 30) 0 5 H 4 0.000019( 4) 1 0.000424( 18) 2 0.000107( 31) 0 6 C 4 0.001797( 5) 1 0.012379( 19) 2 0.002146( 32) 0 7 H 6 0.000079( 6) 4 -0.000421( 20) 1 0.000410( 33) 0 8 H 6 -0.000184( 7) 4 0.000428( 21) 1 0.000238( 34) 0 9 C 6 0.009974( 8) 4 0.039007( 22) 1 0.017561( 35) 0 10 H 9 0.000079( 9) 6 -0.000322( 23) 4 -0.000538( 36) 0 11 H 9 -0.000184( 10) 6 0.000109( 24) 4 -0.000487( 37) 0 12 C 9 0.001797( 11) 6 0.040074( 25) 4 -0.011390( 38) 0 13 H 12 0.000019( 12) 9 -0.000358( 26) 6 -0.000228( 39) 0 14 C 12 -0.003317( 13) 9 0.012001( 27) 6 0.016178( 40) 0 15 H 14 -0.000072( 14) 12 -0.000197( 28) 9 0.001179( 41) 0 16 H 14 0.000000( 15) 12 -0.001134( 29) 9 -0.001184( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040073645 RMS 0.010077339 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96981 # 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 1.526959 -1.176284 0.185965 2 1 0 1.518327 -0.849282 1.207500 3 1 0 2.493726 -1.342639 -0.250979 4 6 0 0.414396 -1.356577 -0.494049 5 1 0 0.460575 -1.670005 -1.522579 6 6 0 -0.958605 -1.056032 0.051595 7 1 0 -0.989857 -1.242135 1.118991 8 1 0 -1.699997 -1.693127 -0.418437 9 6 0 -1.341413 0.439246 -0.210850 10 1 0 -1.323630 0.621738 -1.279178 11 1 0 -2.354972 0.605726 0.137669 12 6 0 -0.383929 1.364746 0.496159 13 1 0 -0.632739 1.623833 1.510659 14 6 0 0.747378 1.786184 -0.028490 15 1 0 1.034247 1.533798 -1.030760 16 1 0 1.437333 2.396814 0.523167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.073886 1.822626 0.000000 4 C 1.316329 2.090761 2.093536 0.000000 5 H 2.073659 3.040684 2.420297 1.076218 0.000000 6 C 2.492097 2.741177 3.477397 1.507709 2.206595 7 H 2.685002 2.540306 3.744632 2.141709 3.043799 8 H 3.323503 3.703154 4.211674 2.142344 2.426465 9 C 3.315865 3.442402 4.229068 2.527459 3.068670 10 H 3.674968 4.052676 4.414541 2.747889 2.914570 11 H 4.271684 4.273644 5.239947 3.452405 3.982798 12 C 3.194456 3.004414 4.021075 3.003902 3.741417 13 H 3.776211 3.291700 4.655975 3.741415 4.609256 14 C 3.070824 3.011265 3.590093 3.194460 3.776216 15 H 3.011267 3.305028 3.318437 3.004420 3.291708 16 H 3.590093 3.318435 3.962168 4.021079 4.655981 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.084658 1.752534 0.000000 9 C 1.565655 2.172352 2.172254 0.000000 10 H 2.172351 3.055592 2.498224 1.083949 0.000000 11 H 2.172254 2.498225 2.454174 1.084658 1.752534 12 C 2.527460 2.747890 3.452405 1.507709 2.141709 13 H 3.068669 2.914569 3.982797 2.206595 3.043800 14 C 3.315869 3.674972 4.271687 2.492097 2.685001 15 H 3.442407 4.052681 4.273648 2.741178 2.540305 16 H 4.229071 4.414545 5.239950 3.477397 3.744631 11 12 13 14 15 11 H 0.000000 12 C 2.142344 0.000000 13 H 2.426465 1.076218 0.000000 14 C 3.323503 1.316329 2.073659 0.000000 15 H 3.703154 2.090761 3.040684 1.072631 0.000000 16 H 4.211673 2.093536 2.420297 1.073886 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156055 3.2130647 2.1705547 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7483106153 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=4687208. SCF Done: E(RHF) = -231.685157930 A.U. after 10 cycles Convg = 0.4771D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.32D+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= 5.86D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 8.25D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 4.72D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.65D-08. Inverted reduced A of dimension 314 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 0.000962664 -0.005958765 -0.000837808 2 1 0.000236152 -0.000565892 -0.000068210 3 1 -0.000053834 -0.000728279 -0.000116797 4 6 0.000058495 -0.001773652 -0.000007389 5 1 -0.000151301 -0.000096772 -0.000006592 6 6 0.000919051 0.000562000 0.001259298 7 1 0.000192905 0.000215574 0.000103319 8 1 0.000024717 0.000021052 0.000304391 9 6 0.001229953 0.000014351 -0.001110508 10 1 0.000286084 -0.000087118 -0.000070154 11 1 0.000070826 0.000004570 -0.000297775 12 6 -0.000834337 0.001565620 -0.000046317 13 1 -0.000178796 0.000008250 -0.000016262 14 6 -0.002250471 0.005613344 0.000748634 15 1 -0.000088160 0.000605573 0.000078454 16 1 -0.000423948 0.000600141 0.000083717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958765 RMS 0.001356753 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000068( 1) 3 H 1 -0.000002( 2) 2 0.000261( 16) 4 C 1 -0.003002( 3) 2 -0.000414( 17) 3 -0.001183( 30) 0 5 H 4 0.000008( 4) 1 0.000362( 18) 2 0.000042( 31) 0 6 C 4 0.001490( 5) 1 0.010891( 19) 2 0.002302( 32) 0 7 H 6 0.000070( 6) 4 -0.000399( 20) 1 0.000400( 33) 0 8 H 6 -0.000185( 7) 4 0.000416( 21) 1 0.000236( 34) 0 9 C 6 0.008624( 8) 4 0.033602( 22) 1 0.015509( 35) 0 10 H 9 0.000070( 9) 6 -0.000317( 23) 4 -0.000514( 36) 0 11 H 9 -0.000185( 10) 6 0.000112( 24) 4 -0.000475( 37) 0 12 C 9 0.001490( 11) 6 0.034665( 25) 4 -0.010277( 38) 0 13 H 12 0.000008( 12) 9 -0.000324( 26) 6 -0.000148( 39) 0 14 C 12 -0.003002( 13) 9 0.010559( 27) 6 0.014048( 40) 0 15 H 14 -0.000068( 14) 12 -0.000201( 28) 9 0.001076( 41) 0 16 H 14 -0.000002( 15) 12 -0.001006( 29) 9 -0.000977( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034665371 RMS 0.008746150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28412 # 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 1.531494 -1.203047 0.182380 2 1 0 1.530999 -0.879467 1.205250 3 1 0 2.494069 -1.381687 -0.258834 4 6 0 0.414053 -1.364452 -0.494275 5 1 0 0.452177 -1.674766 -1.524148 6 6 0 -0.954331 -1.053317 0.057533 7 1 0 -0.979295 -1.230294 1.126697 8 1 0 -1.699959 -1.693196 -0.402157 9 6 0 -1.335633 0.439228 -0.216091 10 1 0 -1.307685 0.617005 -1.285048 11 1 0 -2.352881 0.606366 0.121536 12 6 0 -0.388175 1.371390 0.496067 13 1 0 -0.642513 1.623720 1.510970 14 6 0 0.737475 1.811507 -0.025276 15 1 0 1.029787 1.566185 -1.027941 16 1 0 1.417167 2.430545 0.529650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.073840 1.822984 0.000000 4 C 1.316278 2.090732 2.093370 0.000000 5 H 2.073568 3.040718 2.419967 1.076284 0.000000 6 C 2.493459 2.743054 3.478417 1.507903 2.205941 7 H 2.682637 2.535908 3.742576 2.141720 3.045266 8 H 3.320275 3.699325 4.208023 2.141403 2.427116 9 C 3.328102 3.460743 4.240775 2.528250 3.062065 10 H 3.677890 4.061913 4.416018 2.741510 2.899395 11 H 4.285563 4.297285 5.252615 3.452430 3.972429 12 C 3.226648 3.041797 4.056678 3.018142 3.750536 13 H 3.805531 3.329199 4.690717 3.750535 4.614140 14 C 3.124279 3.063530 3.651939 3.226651 3.805536 15 H 3.063532 3.349562 3.380177 3.041803 3.329207 16 H 3.651939 3.380174 4.039126 4.056682 4.690722 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 1.564593 2.171949 2.171310 0.000000 10 H 2.171948 3.055630 2.504078 1.084000 0.000000 11 H 2.171310 2.504079 2.447152 1.084768 1.752436 12 C 2.528250 2.741511 3.452430 1.507903 2.141720 13 H 3.062064 2.899394 3.972428 2.205941 3.045266 14 C 3.328105 3.677893 4.285565 2.493459 2.682637 15 H 3.460747 4.061918 4.297289 2.743054 2.535906 16 H 4.240778 4.416021 5.252617 3.478417 3.742576 11 12 13 14 15 11 H 0.000000 12 C 2.141403 0.000000 13 H 2.427116 1.076284 0.000000 14 C 3.320274 1.316279 2.073568 0.000000 15 H 3.699324 2.090732 3.040718 1.072831 0.000000 16 H 4.208022 2.093370 2.419967 1.073840 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387656 3.1539785 2.1494268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2998927378 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12398546 trying DSYEV. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686063215 A.U. after 9 cycles Convg = 0.8025D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.32D+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= 5.80D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 4.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778858 -0.005199097 -0.000786007 2 1 0.000205825 -0.000519391 -0.000066212 3 1 -0.000057123 -0.000617414 -0.000117437 4 6 0.000039438 -0.001505462 0.000041195 5 1 -0.000137384 -0.000058032 -0.000001234 6 6 0.000833332 0.000508372 0.001217347 7 1 0.000181212 0.000206404 0.000088721 8 1 0.000030073 0.000022644 0.000294036 9 6 0.001124356 0.000016653 -0.001081800 10 1 0.000269612 -0.000085504 -0.000057506 11 1 0.000074881 0.000005502 -0.000286767 12 6 -0.000710826 0.001325439 -0.000087677 13 1 -0.000146876 -0.000018195 -0.000018448 14 6 -0.002023005 0.004865406 0.000699858 15 1 -0.000090742 0.000550247 0.000074179 16 1 -0.000371630 0.000502429 0.000087750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199097 RMS 0.001187916 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000066( 1) 3 H 1 -0.000005( 2) 2 0.000265( 16) 4 C 1 -0.002713( 3) 2 -0.000435( 17) 3 -0.000982( 30) 0 5 H 4 -0.000004( 4) 1 0.000303( 18) 2 -0.000007( 31) 0 6 C 4 0.001226( 5) 1 0.009529( 19) 2 0.002346( 32) 0 7 H 6 0.000057( 6) 4 -0.000373( 20) 1 0.000383( 33) 0 8 H 6 -0.000184( 7) 4 0.000394( 21) 1 0.000227( 34) 0 9 C 6 0.007432( 8) 4 0.028901( 22) 1 0.013678( 35) 0 10 H 9 0.000057( 9) 6 -0.000306( 23) 4 -0.000483( 36) 0 11 H 9 -0.000184( 10) 6 0.000109( 24) 4 -0.000452( 37) 0 12 C 9 0.001227( 11) 6 0.029930( 25) 4 -0.009158( 38) 0 13 H 12 -0.000004( 12) 9 -0.000288( 26) 6 -0.000084( 39) 0 14 C 12 -0.002713( 13) 9 0.009243( 27) 6 0.012201( 40) 0 15 H 14 -0.000066( 14) 12 -0.000203( 28) 9 0.000977( 41) 0 16 H 14 -0.000005( 15) 12 -0.000890( 29) 9 -0.000808( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029929719 RMS 0.007575871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59843 # 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 1.535781 -1.229649 0.178610 2 1 0 1.543656 -0.910828 1.203137 3 1 0 2.493908 -1.419515 -0.267469 4 6 0 0.413573 -1.372037 -0.494317 5 1 0 0.443477 -1.678013 -1.525830 6 6 0 -0.949905 -1.050497 0.063963 7 1 0 -0.968124 -1.217567 1.134903 8 1 0 -1.699825 -1.693386 -0.384657 9 6 0 -1.329605 0.439211 -0.221797 10 1 0 -1.290710 0.611826 -1.291306 11 1 0 -2.350610 0.607201 0.104202 12 6 0 -0.392371 1.377722 0.495786 13 1 0 -0.651807 1.622142 1.511407 14 6 0 0.727415 1.836561 -0.021906 15 1 0 1.024747 1.599588 -1.025301 16 1 0 1.397076 2.462942 0.536883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073017 0.000000 3 H 1.073798 1.823301 0.000000 4 C 1.316228 2.090730 2.093205 0.000000 5 H 2.073470 3.040762 2.419620 1.076353 0.000000 6 C 2.494770 2.745008 3.479349 1.508024 2.205160 7 H 2.680333 2.531360 3.740735 2.141800 3.046987 8 H 3.316846 3.695085 4.204300 2.140500 2.428221 9 C 3.340039 3.479752 4.251612 2.528549 3.054007 10 H 3.679774 4.071161 4.415645 2.734133 2.881973 11 H 4.299255 4.321733 5.264511 3.452002 3.960572 12 C 3.258336 3.079936 4.091173 3.031670 3.758069 13 H 3.833354 3.366159 4.723516 3.758068 4.616869 14 C 3.177312 3.116910 3.712523 3.258339 3.833359 15 H 3.116912 3.396674 3.442052 3.079941 3.366166 16 H 3.712523 3.442049 4.113817 4.091175 4.723520 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752384 0.000000 9 C 1.563669 2.171685 2.170612 0.000000 10 H 2.171685 3.055688 2.510655 1.084047 0.000000 11 H 2.170612 2.510655 2.440329 1.084872 1.752384 12 C 2.528549 2.734134 3.452002 1.508024 2.141800 13 H 3.054006 2.881971 3.960571 2.205160 3.046987 14 C 3.340041 3.679777 4.299257 2.494770 2.680333 15 H 3.479755 4.071165 4.321736 2.745008 2.531359 16 H 4.251614 4.415648 5.264512 3.479349 3.740735 11 12 13 14 15 11 H 0.000000 12 C 2.140500 0.000000 13 H 2.428221 1.076353 0.000000 14 C 3.316846 1.316228 2.073470 0.000000 15 H 3.695084 2.090730 3.040762 1.073017 0.000000 16 H 4.204299 2.093205 2.419620 1.073798 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631596 3.0971152 2.1290646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8742507339 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=4687208. SCF Done: E(RHF) = -231.686857450 A.U. after 9 cycles Convg = 0.6163D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.32D+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= 5.74D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 7.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.22D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-15 1.49D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618990 -0.004531797 -0.000720096 2 1 0.000176832 -0.000474122 -0.000065500 3 1 -0.000059271 -0.000524183 -0.000112688 4 6 0.000035262 -0.001268026 0.000077537 5 1 -0.000121683 -0.000027845 0.000005325 6 6 0.000749377 0.000457800 0.001143776 7 1 0.000167417 0.000192834 0.000071448 8 1 0.000035321 0.000025832 0.000277201 9 6 0.001017722 0.000016099 -0.001021422 10 1 0.000248803 -0.000081215 -0.000042629 11 1 0.000078806 0.000004773 -0.000269297 12 6 -0.000591449 0.001118894 -0.000116048 13 1 -0.000117532 -0.000036302 -0.000021888 14 6 -0.001819211 0.004209900 0.000636991 15 1 -0.000092960 0.000496608 0.000071307 16 1 -0.000326423 0.000420748 0.000085983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531797 RMS 0.001037811 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000065( 1) 3 H 1 -0.000009( 2) 2 0.000258( 16) 4 C 1 -0.002447( 3) 2 -0.000437( 17) 3 -0.000819( 30) 0 5 H 4 -0.000014( 4) 1 0.000248( 18) 2 -0.000041( 31) 0 6 C 4 0.001002( 5) 1 0.008275( 19) 2 0.002283( 32) 0 7 H 6 0.000043( 6) 4 -0.000341( 20) 1 0.000356( 33) 0 8 H 6 -0.000181( 7) 4 0.000365( 21) 1 0.000209( 34) 0 9 C 6 0.006391( 8) 4 0.024842( 22) 1 0.012028( 35) 0 10 H 9 0.000043( 9) 6 -0.000287( 23) 4 -0.000445( 36) 0 11 H 9 -0.000181( 10) 6 0.000100( 24) 4 -0.000418( 37) 0 12 C 9 0.001002( 11) 6 0.025804( 25) 4 -0.008044( 38) 0 13 H 12 -0.000014( 12) 9 -0.000249( 26) 6 -0.000036( 39) 0 14 C 12 -0.002447( 13) 9 0.008035( 27) 6 0.010598( 40) 0 15 H 14 -0.000066( 14) 12 -0.000204( 28) 9 0.000882( 41) 0 16 H 14 -0.000009( 15) 12 -0.000784( 29) 9 -0.000671( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025803979 RMS 0.006549559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91275 # 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 1.539807 -1.256147 0.174743 2 1 0 1.556167 -0.943288 1.201185 3 1 0 2.493284 -1.456344 -0.276661 4 6 0 0.413010 -1.379319 -0.494194 5 1 0 0.434652 -1.679854 -1.527585 6 6 0 -0.945337 -1.047577 0.070741 7 1 0 -0.956472 -1.204195 1.143399 8 1 0 -1.699545 -1.693595 -0.366278 9 6 0 -1.323362 0.439190 -0.227827 10 1 0 -1.272965 0.606337 -1.297766 11 1 0 -2.348110 0.608156 0.086016 12 6 0 -0.396465 1.383755 0.495340 13 1 0 -0.660518 1.619281 1.511948 14 6 0 0.717171 1.861391 -0.018469 15 1 0 1.019056 1.633876 -1.022877 16 1 0 1.377012 2.494224 0.544641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.073761 1.823580 0.000000 4 C 1.316176 2.090752 2.093034 0.000000 5 H 2.073359 3.040808 2.419243 1.076423 0.000000 6 C 2.496049 2.747053 3.480215 1.508082 2.204267 7 H 2.678134 2.526809 3.739113 2.141929 3.048874 8 H 3.313226 3.690469 4.200492 2.139631 2.429737 9 C 3.351712 3.499287 4.261716 2.528422 3.044722 10 H 3.680872 4.080451 4.413835 2.725999 2.862768 11 H 4.312702 4.346718 5.275679 3.451157 3.947463 12 C 3.289531 3.118672 4.124657 3.044505 3.764131 13 H 3.859745 3.402502 4.754477 3.764129 4.617623 14 C 3.230032 3.171387 3.772083 3.289534 3.859749 15 H 3.171390 3.446261 3.504234 3.118677 3.402509 16 H 3.772083 3.504231 4.186596 4.124660 4.754481 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 1.562857 2.171539 2.170128 0.000000 10 H 2.171539 3.055728 2.517802 1.084088 0.000000 11 H 2.170128 2.517802 2.433775 1.084968 1.752368 12 C 2.528422 2.725999 3.451157 1.508082 2.141929 13 H 3.044721 2.862766 3.947462 2.204267 3.048875 14 C 3.351714 3.680874 4.312703 2.496049 2.678134 15 H 3.499290 4.080454 4.346720 2.747053 2.526808 16 H 4.261718 4.413837 5.275680 3.480215 3.739112 11 12 13 14 15 11 H 0.000000 12 C 2.139631 0.000000 13 H 2.429737 1.076423 0.000000 14 C 3.313225 1.316176 2.073359 0.000000 15 H 3.690468 2.090752 3.040808 1.073188 0.000000 16 H 4.200491 2.093034 2.419243 1.073761 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888228 3.0422570 2.1093833 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4693254068 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=4687208. SCF Done: E(RHF) = -231.687552164 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.32D+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= 5.69D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-03 1.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 7.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.22D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-15 1.44D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479508 -0.003943648 -0.000642873 2 1 0.000148959 -0.000429842 -0.000065260 3 1 -0.000060445 -0.000445604 -0.000103381 4 6 0.000044780 -0.001062919 0.000101611 5 1 -0.000104420 -0.000005701 0.000012243 6 6 0.000669393 0.000408136 0.001041945 7 1 0.000151785 0.000175139 0.000053069 8 1 0.000039831 0.000029769 0.000254245 9 6 0.000911308 0.000015767 -0.000932494 10 1 0.000224221 -0.000074306 -0.000027034 11 1 0.000081682 0.000002817 -0.000245830 12 6 -0.000478016 0.000946756 -0.000131611 13 1 -0.000090809 -0.000046649 -0.000025761 14 6 -0.001635912 0.003633513 0.000562803 15 1 -0.000094771 0.000444368 0.000069011 16 1 -0.000287092 0.000352404 0.000079317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943648 RMS 0.000903621 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000065( 1) 3 H 1 -0.000014( 2) 2 0.000242( 16) 4 C 1 -0.002202( 3) 2 -0.000420( 17) 3 -0.000688( 30) 0 5 H 4 -0.000023( 4) 1 0.000197( 18) 2 -0.000061( 31) 0 6 C 4 0.000814( 5) 1 0.007114( 19) 2 0.002125( 32) 0 7 H 6 0.000027( 6) 4 -0.000307( 20) 1 0.000323( 33) 0 8 H 6 -0.000174( 7) 4 0.000328( 21) 1 0.000185( 34) 0 9 C 6 0.005488( 8) 4 0.021348( 22) 1 0.010529( 35) 0 10 H 9 0.000027( 9) 6 -0.000261( 23) 4 -0.000400( 36) 0 11 H 9 -0.000174( 10) 6 0.000086( 24) 4 -0.000374( 37) 0 12 C 9 0.000814( 11) 6 0.022214( 25) 4 -0.006945( 38) 0 13 H 12 -0.000023( 12) 9 -0.000209( 26) 6 -0.000002( 39) 0 14 C 12 -0.002201( 13) 9 0.006918( 27) 6 0.009203( 40) 0 15 H 14 -0.000065( 14) 12 -0.000205( 28) 9 0.000789( 41) 0 16 H 14 -0.000014( 15) 12 -0.000685( 29) 9 -0.000560( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022214405 RMS 0.005648690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22709 # 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 1.543556 -1.282619 0.170885 2 1 0 1.568374 -0.976787 1.199435 3 1 0 2.492242 -1.492430 -0.286134 4 6 0 0.412436 -1.386314 -0.493939 5 1 0 0.425916 -1.680440 -1.529384 6 6 0 -0.940633 -1.044577 0.077693 7 1 0 -0.944490 -1.190481 1.151946 8 1 0 -1.699071 -1.693711 -0.347444 9 6 0 -1.316940 0.439174 -0.234009 10 1 0 -1.254760 0.600719 -1.304223 11 1 0 -2.345340 0.609141 0.067407 12 6 0 -0.400409 1.389538 0.494772 13 1 0 -0.668533 1.615376 1.512586 14 6 0 0.706703 1.886061 -0.015076 15 1 0 1.012612 1.668920 -1.020727 16 1 0 1.356925 2.524643 0.552651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823824 0.000000 4 C 1.316121 2.090794 2.092853 0.000000 5 H 2.073233 3.040854 2.418826 1.076494 0.000000 6 C 2.497307 2.749184 3.481030 1.508092 2.203287 7 H 2.676069 2.522381 3.737696 2.142087 3.050837 8 H 3.309425 3.685514 4.196591 2.138789 2.431610 9 C 3.363175 3.519196 4.271261 2.527986 3.034520 10 H 3.681505 4.089855 4.411100 2.717426 2.842368 11 H 4.325849 4.371934 5.286188 3.449968 3.933419 12 C 3.320290 3.157871 4.157280 3.056734 3.768924 13 H 3.884826 3.438186 4.783758 3.768923 4.616688 14 C 3.282597 3.226982 3.830904 3.320293 3.884830 15 H 3.226984 3.498251 3.566941 3.157875 3.438192 16 H 3.830903 3.566938 4.257860 4.157282 4.783762 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 1.562141 2.171490 2.169814 0.000000 10 H 2.171490 3.055722 2.525321 1.084123 0.000000 11 H 2.169814 2.525321 2.427528 1.085056 1.752371 12 C 2.527986 2.717426 3.449968 1.508092 2.142087 13 H 3.034519 2.842366 3.933418 2.203287 3.050837 14 C 3.363177 3.681507 4.325851 2.497307 2.676068 15 H 3.519198 4.089858 4.371936 2.749184 2.522380 16 H 4.271263 4.411101 5.286189 3.481030 3.737696 11 12 13 14 15 11 H 0.000000 12 C 2.138789 0.000000 13 H 2.431611 1.076494 0.000000 14 C 3.309424 1.316121 2.073233 0.000000 15 H 3.685513 2.090794 3.040854 1.073343 0.000000 16 H 4.196591 2.092853 2.418826 1.073727 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158275 2.9891082 2.0902589 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0820026417 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=4687208. SCF Done: E(RHF) = -231.688156763 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+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= 5.64D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 4.19D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357353 -0.003422637 -0.000557228 2 1 0.000122135 -0.000386676 -0.000064681 3 1 -0.000060607 -0.000378893 -0.000090625 4 6 0.000065680 -0.000887684 0.000114349 5 1 -0.000085997 0.000009643 0.000018666 6 6 0.000594420 0.000358275 0.000917805 7 1 0.000134742 0.000154061 0.000035289 8 1 0.000042997 0.000033460 0.000226102 9 6 0.000806219 0.000017336 -0.000820821 10 1 0.000196821 -0.000065146 -0.000012332 11 1 0.000082617 0.000000225 -0.000217404 12 6 -0.000371163 0.000805778 -0.000135504 13 1 -0.000066542 -0.000050544 -0.000029228 14 6 -0.001470117 0.003124212 0.000480180 15 1 -0.000096196 0.000393627 0.000066477 16 1 -0.000252361 0.000294964 0.000068955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422637 RMS 0.000782920 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000065( 1) 3 H 1 -0.000019( 2) 2 0.000218( 16) 4 C 1 -0.001972( 3) 2 -0.000388( 17) 3 -0.000583( 30) 0 5 H 4 -0.000031( 4) 1 0.000150( 18) 2 -0.000069( 31) 0 6 C 4 0.000656( 5) 1 0.006033( 19) 2 0.001890( 32) 0 7 H 6 0.000012( 6) 4 -0.000269( 20) 1 0.000283( 33) 0 8 H 6 -0.000163( 7) 4 0.000285( 21) 1 0.000156( 34) 0 9 C 6 0.004707( 8) 4 0.018333( 22) 1 0.009158( 35) 0 10 H 9 0.000012( 9) 6 -0.000229( 23) 4 -0.000351( 36) 0 11 H 9 -0.000163( 10) 6 0.000070( 24) 4 -0.000324( 37) 0 12 C 9 0.000656( 11) 6 0.019082( 25) 4 -0.005867( 38) 0 13 H 12 -0.000031( 12) 9 -0.000167( 26) 6 0.000020( 39) 0 14 C 12 -0.001972( 13) 9 0.005880( 27) 6 0.007983( 40) 0 15 H 14 -0.000065( 14) 12 -0.000205( 28) 9 0.000698( 41) 0 16 H 14 -0.000019( 15) 12 -0.000593( 29) 9 -0.000470( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019082080 RMS 0.004854746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54144 # 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 1.547008 -1.309168 0.167158 2 1 0 1.580088 -1.011317 1.197962 3 1 0 2.490831 -1.528029 -0.295577 4 6 0 0.411936 -1.393047 -0.493598 5 1 0 0.417515 -1.679909 -1.531224 6 6 0 -0.935790 -1.041528 0.084623 7 1 0 -0.932343 -1.176773 1.160300 8 1 0 -1.698357 -1.693627 -0.328632 9 6 0 -1.310377 0.439185 -0.240149 10 1 0 -1.236441 0.595181 -1.310468 11 1 0 -2.342265 0.610073 0.048858 12 6 0 -0.404147 1.395134 0.494138 13 1 0 -0.675709 1.610667 1.513347 14 6 0 0.695959 1.910654 -0.011854 15 1 0 1.005267 1.704623 -1.018951 16 1 0 1.336768 2.554458 0.560601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.073697 1.824034 0.000000 4 C 1.316064 2.090854 2.092663 0.000000 5 H 2.073091 3.040895 2.418374 1.076563 0.000000 6 C 2.498545 2.751377 3.481805 1.508068 2.202254 7 H 2.674143 2.518154 3.736452 2.142251 3.052796 8 H 3.305451 3.680249 4.192590 2.137966 2.433789 9 C 3.374505 3.539337 4.280442 2.527384 3.023746 10 H 3.682053 4.099499 4.408013 2.708777 2.821407 11 H 4.338655 4.397068 5.296125 3.448532 3.918809 12 C 3.350697 3.197431 4.189204 3.068479 3.772679 13 H 3.908725 3.473167 4.811506 3.772678 4.614373 14 C 3.335204 3.283787 3.889294 3.350699 3.908728 15 H 3.283789 3.552668 3.630455 3.197435 3.473172 16 H 3.889293 3.630453 4.328002 4.189206 4.811509 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 1.561507 2.171517 2.169618 0.000000 10 H 2.171517 3.055650 2.532984 1.084151 0.000000 11 H 2.169618 2.532984 2.421601 1.085136 1.752380 12 C 2.527384 2.708777 3.448532 1.508068 2.142251 13 H 3.023745 2.821405 3.918808 2.202254 3.052796 14 C 3.374507 3.682054 4.338656 2.498545 2.674142 15 H 3.539339 4.099501 4.397069 2.751377 2.518153 16 H 4.280443 4.408015 5.296125 3.481805 3.736452 11 12 13 14 15 11 H 0.000000 12 C 2.137965 0.000000 13 H 2.433789 1.076563 0.000000 14 C 3.305451 1.316064 2.073091 0.000000 15 H 3.680248 2.090854 3.040895 1.073483 0.000000 16 H 4.192589 2.092663 2.418374 1.073697 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442720 2.9373366 2.0715487 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7085506627 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=4687208. SCF Done: E(RHF) = -231.688679241 A.U. after 9 cycles Convg = 0.5306D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+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= 5.58D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 4.14D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-15 1.48D-08. Inverted reduced A of dimension 313 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 0.000249726 -0.002958305 -0.000466339 2 1 0.000096378 -0.000345082 -0.000063271 3 1 -0.000059628 -0.000321597 -0.000075710 4 6 0.000095079 -0.000737137 0.000117569 5 1 -0.000066915 0.000019932 0.000024028 6 6 0.000524569 0.000308121 0.000779234 7 1 0.000116851 0.000130725 0.000019634 8 1 0.000044394 0.000035975 0.000194223 9 6 0.000703519 0.000021214 -0.000694198 10 1 0.000167842 -0.000054380 0.000000078 11 1 0.000080967 -0.000002358 -0.000185542 12 6 -0.000270545 0.000690095 -0.000129722 13 1 -0.000044365 -0.000049769 -0.000031732 14 6 -0.001319425 0.002671433 0.000392273 15 1 -0.000097383 0.000344809 0.000063200 16 1 -0.000221063 0.000246324 0.000056274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958305 RMS 0.000673844 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000063( 1) 3 H 1 -0.000024( 2) 2 0.000190( 16) 4 C 1 -0.001758( 3) 2 -0.000344( 17) 3 -0.000497( 30) 0 5 H 4 -0.000035( 4) 1 0.000105( 18) 2 -0.000070( 31) 0 6 C 4 0.000525( 5) 1 0.005025( 19) 2 0.001601( 32) 0 7 H 6 0.000000( 6) 4 -0.000231( 20) 1 0.000240( 33) 0 8 H 6 -0.000149( 7) 4 0.000239( 21) 1 0.000125( 34) 0 9 C 6 0.004029( 8) 4 0.015713( 22) 1 0.007897( 35) 0 10 H 9 0.000000( 9) 6 -0.000193( 23) 4 -0.000300( 36) 0 11 H 9 -0.000149( 10) 6 0.000053( 24) 4 -0.000269( 37) 0 12 C 9 0.000525( 11) 6 0.016329( 25) 4 -0.004821( 38) 0 13 H 12 -0.000035( 12) 9 -0.000126( 26) 6 0.000034( 39) 0 14 C 12 -0.001758( 13) 9 0.004913( 27) 6 0.006911( 40) 0 15 H 14 -0.000063( 14) 12 -0.000204( 28) 9 0.000611( 41) 0 16 H 14 -0.000024( 15) 12 -0.000507( 29) 9 -0.000397( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016328919 RMS 0.004150533 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85575 # 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 1.550135 -1.335902 0.163712 2 1 0 1.591082 -1.046948 1.196893 3 1 0 2.489107 -1.563361 -0.304646 4 6 0 0.411606 -1.399525 -0.493229 5 1 0 0.409729 -1.678308 -1.533138 6 6 0 -0.930807 -1.038473 0.091325 7 1 0 -0.920208 -1.163447 1.168220 8 1 0 -1.697354 -1.693256 -0.310356 9 6 0 -1.303721 0.439251 -0.246045 10 1 0 -1.218378 0.589952 -1.316296 11 1 0 -2.338870 0.610882 0.030886 12 6 0 -0.407610 1.400596 0.493506 13 1 0 -0.681834 1.605336 1.514298 14 6 0 0.684881 1.935256 -0.008959 15 1 0 0.996809 1.740932 -1.017707 16 1 0 1.316524 2.583899 0.568150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316005 2.090930 2.092467 0.000000 5 H 2.072937 3.040934 2.417895 1.076631 0.000000 6 C 2.499756 2.753593 3.482544 1.508023 2.201205 7 H 2.672334 2.514154 3.735330 2.142398 3.054692 8 H 3.301307 3.674687 4.188479 2.137155 2.436230 9 C 3.385788 3.559598 4.289456 2.526765 3.012735 10 H 3.682934 4.109578 4.405183 2.700427 2.800492 11 H 4.351089 4.421821 5.305589 3.446963 3.904018 12 C 3.380821 3.237282 4.220552 3.079844 3.775576 13 H 3.931495 3.507350 4.837775 3.775575 4.610932 14 C 3.388060 3.341978 3.947529 3.380823 3.931498 15 H 3.341980 3.609693 3.695100 3.237285 3.507354 16 H 3.947528 3.695097 4.397327 4.220553 4.837777 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 1.560946 2.171604 2.169486 0.000000 10 H 2.171604 3.055509 2.540546 1.084174 0.000000 11 H 2.169486 2.540546 2.415998 1.085211 1.752381 12 C 2.526765 2.700427 3.446963 1.508023 2.142398 13 H 3.012734 2.800491 3.904018 2.201205 3.054693 14 C 3.385789 3.682936 4.351090 2.499756 2.672334 15 H 3.559600 4.109580 4.421822 2.753593 2.514153 16 H 4.289457 4.405185 5.305590 3.482544 3.735330 11 12 13 14 15 11 H 0.000000 12 C 2.137155 0.000000 13 H 2.436231 1.076631 0.000000 14 C 3.301307 1.316005 2.072937 0.000000 15 H 3.674686 2.090930 3.040934 1.073608 0.000000 16 H 4.188479 2.092467 2.417895 1.073669 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742535 2.8866436 2.0531239 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3453685383 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=4687208. SCF Done: E(RHF) = -231.689126703 A.U. after 9 cycles Convg = 0.6700D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+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= 5.53D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 4.08D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.50D-08. Inverted reduced A of dimension 313 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 0.000154120 -0.002542272 -0.000373725 2 1 0.000071776 -0.000305773 -0.000061015 3 1 -0.000057302 -0.000271713 -0.000060010 4 6 0.000129987 -0.000605102 0.000113731 5 1 -0.000047700 0.000027110 0.000028257 6 6 0.000459395 0.000258394 0.000635101 7 1 0.000098724 0.000106494 0.000007266 8 1 0.000043798 0.000036588 0.000160389 9 6 0.000604326 0.000026862 -0.000561446 10 1 0.000138637 -0.000042841 0.000009169 11 1 0.000076410 -0.000004353 -0.000152065 12 6 -0.000175333 0.000592952 -0.000116874 13 1 -0.000023768 -0.000046272 -0.000033205 14 6 -0.001182262 0.002266549 0.000302536 15 1 -0.000098608 0.000298574 0.000059156 16 1 -0.000192201 0.000204804 0.000042735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542272 RMS 0.000575207 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000061( 1) 3 H 1 -0.000028( 2) 2 0.000159( 16) 4 C 1 -0.001558( 3) 2 -0.000295( 17) 3 -0.000427( 30) 0 5 H 4 -0.000039( 4) 1 0.000064( 18) 2 -0.000065( 31) 0 6 C 4 0.000416( 5) 1 0.004088( 19) 2 0.001284( 32) 0 7 H 6 -0.000009( 6) 4 -0.000193( 20) 1 0.000195( 33) 0 8 H 6 -0.000131( 7) 4 0.000191( 21) 1 0.000095( 34) 0 9 C 6 0.003434( 8) 4 0.013411( 22) 1 0.006740( 35) 0 10 H 9 -0.000009( 9) 6 -0.000155( 23) 4 -0.000249( 36) 0 11 H 9 -0.000131( 10) 6 0.000037( 24) 4 -0.000213( 37) 0 12 C 9 0.000416( 11) 6 0.013886( 25) 4 -0.003818( 38) 0 13 H 12 -0.000039( 12) 9 -0.000085( 26) 6 0.000043( 39) 0 14 C 12 -0.001558( 13) 9 0.004016( 27) 6 0.005962( 40) 0 15 H 14 -0.000061( 14) 12 -0.000205( 28) 9 0.000529( 41) 0 16 H 14 -0.000028( 15) 12 -0.000427( 29) 9 -0.000336( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013885749 RMS 0.003521782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17009 # 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 1.552897 -1.362933 0.160720 2 1 0 1.601081 -1.083859 1.196420 3 1 0 2.487130 -1.598574 -0.312976 4 6 0 0.411550 -1.405714 -0.492896 5 1 0 0.402875 -1.675529 -1.535201 6 6 0 -0.925690 -1.035464 0.097591 7 1 0 -0.908276 -1.150889 1.175480 8 1 0 -1.696015 -1.692546 -0.293146 9 6 0 -1.297028 0.439408 -0.251493 10 1 0 -1.200958 0.585266 -1.321524 11 1 0 -2.335155 0.611527 0.014026 12 6 0 -0.410698 1.405942 0.492955 13 1 0 -0.686592 1.599443 1.515557 14 6 0 0.673400 1.959949 -0.006571 15 1 0 0.986937 1.777877 -1.017225 16 1 0 1.296218 2.613136 0.574937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073722 0.000000 3 H 1.073642 1.824361 0.000000 4 C 1.315948 2.091020 2.092272 0.000000 5 H 2.072779 3.040974 2.417411 1.076696 0.000000 6 C 2.500923 2.755783 3.483245 1.507968 2.200176 7 H 2.670594 2.510339 3.734261 2.142511 3.056493 8 H 3.296979 3.668808 4.184248 2.136353 2.438920 9 C 3.397120 3.579920 4.298489 2.526260 3.001755 10 H 3.684596 4.120369 4.403217 2.692732 2.780132 11 H 4.363137 4.445936 5.314689 3.445377 3.889414 12 C 3.410682 3.277381 4.251359 3.090858 3.777668 13 H 3.953045 3.540538 4.862444 3.777667 4.606463 14 C 3.441373 3.401844 4.005819 3.410684 3.953048 15 H 3.401846 3.669732 3.761246 3.277384 3.540542 16 H 4.005819 3.761244 4.466001 4.251360 4.862446 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 1.560448 2.171733 2.169368 0.000000 10 H 2.171733 3.055311 2.547758 1.084191 0.000000 11 H 2.169368 2.547758 2.410727 1.085281 1.752366 12 C 2.526260 2.692732 3.445377 1.507968 2.142510 13 H 3.001754 2.780130 3.889413 2.200176 3.056493 14 C 3.397121 3.684597 4.363138 2.500923 2.670594 15 H 3.579922 4.120371 4.445937 2.755783 2.510339 16 H 4.298489 4.403218 5.314689 3.483245 3.734261 11 12 13 14 15 11 H 0.000000 12 C 2.136352 0.000000 13 H 2.438920 1.076696 0.000000 14 C 3.296979 1.315948 2.072779 0.000000 15 H 3.668807 2.091020 3.040974 1.073722 0.000000 16 H 4.184248 2.092272 2.417411 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058497 2.8368053 2.0348931 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9895511689 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=4687208. SCF Done: E(RHF) = -231.689506083 A.U. after 9 cycles Convg = 0.7976D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+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= 5.47D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 4.00D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.52D-08. Inverted reduced A of dimension 313 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 0.000068135 -0.002168369 -0.000283198 2 1 0.000048396 -0.000269591 -0.000058683 3 1 -0.000053486 -0.000227764 -0.000044834 4 6 0.000168122 -0.000486027 0.000105829 5 1 -0.000028795 0.000032970 0.000031955 6 6 0.000398218 0.000210412 0.000494029 7 1 0.000080934 0.000082760 -0.000001194 8 1 0.000041207 0.000034914 0.000126444 9 6 0.000509822 0.000033095 -0.000431153 10 1 0.000110472 -0.000031432 0.000014447 11 1 0.000068989 -0.000005364 -0.000118813 12 6 -0.000084332 0.000508504 -0.000100030 13 1 -0.000004161 -0.000041805 -0.000034236 14 6 -0.001058103 0.001902885 0.000214653 15 1 -0.000100334 0.000255660 0.000055085 16 1 -0.000165085 0.000169151 0.000029699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168369 RMS 0.000486471 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000059( 1) 3 H 1 -0.000031( 2) 2 0.000127( 16) 4 C 1 -0.001374( 3) 2 -0.000246( 17) 3 -0.000367( 30) 0 5 H 4 -0.000041( 4) 1 0.000023( 18) 2 -0.000060( 31) 0 6 C 4 0.000324( 5) 1 0.003224( 19) 2 0.000964( 32) 0 7 H 6 -0.000014( 6) 4 -0.000157( 20) 1 0.000151( 33) 0 8 H 6 -0.000111( 7) 4 0.000145( 21) 1 0.000068( 34) 0 9 C 6 0.002906( 8) 4 0.011361( 22) 1 0.005685( 35) 0 10 H 9 -0.000014( 9) 6 -0.000118( 23) 4 -0.000200( 36) 0 11 H 9 -0.000111( 10) 6 0.000023( 24) 4 -0.000160( 37) 0 12 C 9 0.000325( 11) 6 0.011698( 25) 4 -0.002872( 38) 0 13 H 12 -0.000041( 12) 9 -0.000045( 26) 6 0.000049( 39) 0 14 C 12 -0.001374( 13) 9 0.003191( 27) 6 0.005118( 40) 0 15 H 14 -0.000059( 14) 12 -0.000206( 28) 9 0.000452( 41) 0 16 H 14 -0.000031( 15) 12 -0.000353( 29) 9 -0.000285( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011698086 RMS 0.002957988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48436 # 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 1.555235 -1.390337 0.158389 2 1 0 1.609743 -1.122331 1.196804 3 1 0 2.484971 -1.633679 -0.320176 4 6 0 0.411880 -1.411504 -0.492662 5 1 0 0.397322 -1.671248 -1.537523 6 6 0 -0.920463 -1.032562 0.103210 7 1 0 -0.896773 -1.139507 1.181869 8 1 0 -1.694293 -1.691483 -0.277567 9 6 0 -1.290377 0.439691 -0.256289 10 1 0 -1.184603 0.581355 -1.325984 11 1 0 -2.331145 0.612001 -0.001156 12 6 0 -0.413270 1.411131 0.492566 13 1 0 -0.689521 1.592889 1.517292 14 6 0 0.661454 1.984776 -0.004905 15 1 0 0.975250 1.815538 -1.017819 16 1 0 1.275953 2.642228 0.580583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315894 2.091123 2.092085 0.000000 5 H 2.072629 3.041023 2.416945 1.076760 0.000000 6 C 2.502024 2.757888 3.483902 1.507912 2.199200 7 H 2.668852 2.506619 3.733167 2.142571 3.058189 8 H 3.292442 3.662561 4.179880 2.135560 2.441875 9 C 3.408588 3.600290 4.307691 2.525961 2.990979 10 H 3.687498 4.132236 4.402703 2.686014 2.760699 11 H 4.374787 4.469185 5.323516 3.443884 3.875330 12 C 3.440190 3.317674 4.281497 3.101422 3.778807 13 H 3.973057 3.572359 4.885123 3.778807 4.600838 14 C 3.495267 3.463736 4.064213 3.440191 3.973059 15 H 3.463738 3.733391 3.829237 3.317677 3.572362 16 H 4.064212 3.829236 4.533924 4.281498 4.885125 6 7 8 9 10 6 C 0.000000 7 H 1.084207 0.000000 8 H 1.085348 1.752332 0.000000 9 C 1.560002 2.171887 2.169217 0.000000 10 H 2.171887 3.055084 2.554360 1.084207 0.000000 11 H 2.169217 2.554360 2.405831 1.085348 1.752332 12 C 2.525961 2.686014 3.443884 1.507912 2.142571 13 H 2.990978 2.760698 3.875329 2.199200 3.058190 14 C 3.408588 3.687499 4.374787 2.502024 2.668851 15 H 3.600292 4.132238 4.469186 2.757888 2.506619 16 H 4.307691 4.402704 5.323516 3.483902 3.733166 11 12 13 14 15 11 H 0.000000 12 C 2.135560 0.000000 13 H 2.441875 1.076760 0.000000 14 C 3.292442 1.315894 2.072629 0.000000 15 H 3.662560 2.091123 3.041023 1.073827 0.000000 16 H 4.179880 2.092085 2.416945 1.073615 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): 4.9390604 2.7877621 2.0168424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6398081480 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=4687208. SCF Done: E(RHF) = -231.689824271 A.U. after 9 cycles Convg = 0.9691D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.32D+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= 5.41D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 3.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-15 1.53D-08. Inverted reduced A of dimension 313 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 -0.000010267 -0.001832967 -0.000198595 2 1 0.000026270 -0.000237327 -0.000057796 3 1 -0.000047963 -0.000188921 -0.000031327 4 6 0.000207964 -0.000376539 0.000096738 5 1 -0.000010481 0.000038837 0.000036460 6 6 0.000340555 0.000165770 0.000363390 7 1 0.000063969 0.000060756 -0.000005593 8 1 0.000036744 0.000030894 0.000094048 9 6 0.000421337 0.000038545 -0.000310634 10 1 0.000084398 -0.000020969 0.000015865 11 1 0.000058994 -0.000005221 -0.000087418 12 6 0.000003203 0.000433173 -0.000082119 13 1 0.000015045 -0.000037610 -0.000036143 14 6 -0.000947382 0.001576152 0.000132287 15 1 -0.000103123 0.000216715 0.000052473 16 1 -0.000139264 0.000138713 0.000018363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832967 RMS 0.000407760 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000058( 1) 3 H 1 -0.000031( 2) 2 0.000098( 16) 4 C 1 -0.001209( 3) 2 -0.000202( 17) 3 -0.000316( 30) 0 5 H 4 -0.000045( 4) 1 -0.000016( 18) 2 -0.000054( 31) 0 6 C 4 0.000248( 5) 1 0.002440( 19) 2 0.000666( 32) 0 7 H 6 -0.000016( 6) 4 -0.000123( 20) 1 0.000111( 33) 0 8 H 6 -0.000089( 7) 4 0.000102( 21) 1 0.000045( 34) 0 9 C 6 0.002435( 8) 4 0.009523( 22) 1 0.004734( 35) 0 10 H 9 -0.000016( 9) 6 -0.000084( 23) 4 -0.000154( 36) 0 11 H 9 -0.000089( 10) 6 0.000013( 24) 4 -0.000112( 37) 0 12 C 9 0.000248( 11) 6 0.009733( 25) 4 -0.002002( 38) 0 13 H 12 -0.000045( 12) 9 -0.000006( 26) 6 0.000055( 39) 0 14 C 12 -0.001209( 13) 9 0.002444( 27) 6 0.004365( 40) 0 15 H 14 -0.000058( 14) 12 -0.000210( 28) 9 0.000383( 41) 0 16 H 14 -0.000031( 15) 12 -0.000286( 29) 9 -0.000240( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009733036 RMS 0.002453546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79864 # 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 1.557072 -1.418151 0.156952 2 1 0 1.616658 -1.162753 1.198366 3 1 0 2.482709 -1.668545 -0.325839 4 6 0 0.412717 -1.416702 -0.492587 5 1 0 0.393496 -1.664906 -1.540240 6 6 0 -0.915176 -1.029837 0.107973 7 1 0 -0.885970 -1.129717 1.187189 8 1 0 -1.692136 -1.690097 -0.264207 9 6 0 -1.283874 0.440129 -0.260236 10 1 0 -1.169779 0.578437 -1.329530 11 1 0 -2.326887 0.612336 -0.014072 12 6 0 -0.415131 1.416054 0.492420 13 1 0 -0.689992 1.585395 1.519711 14 6 0 0.648989 2.009740 -0.004203 15 1 0 0.961246 1.854059 -1.019871 16 1 0 1.255917 2.671114 0.584703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091241 2.091912 0.000000 5 H 2.072500 3.041093 2.416524 1.076825 0.000000 6 C 2.503037 2.759856 3.484502 1.507858 2.198304 7 H 2.667028 2.502872 3.731968 2.142568 3.059793 8 H 3.287655 3.655862 4.175355 2.134785 2.445149 9 C 3.420266 3.620751 4.317170 2.525911 2.980462 10 H 3.692114 4.145628 4.404201 2.680549 2.742411 11 H 4.386030 4.491380 5.332150 3.442586 3.862060 12 C 3.469126 3.358091 4.310658 3.111282 3.778611 13 H 3.990952 3.602252 4.905121 3.778610 4.593659 14 C 3.549791 3.528068 4.122591 3.469127 3.990953 15 H 3.528070 3.801486 3.899393 3.358092 3.602255 16 H 4.122591 3.899392 4.600733 4.310659 4.905122 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 1.559589 2.172046 2.168999 0.000000 10 H 2.172046 3.054868 2.560082 1.084222 0.000000 11 H 2.168999 2.560082 2.401390 1.085416 1.752278 12 C 2.525911 2.680549 3.442586 1.507858 2.142568 13 H 2.980462 2.742410 3.862059 2.198304 3.059793 14 C 3.420267 3.692114 4.386030 2.503037 2.667027 15 H 3.620752 4.145629 4.491381 2.759856 2.502871 16 H 4.317170 4.404202 5.332151 3.484502 3.731968 11 12 13 14 15 11 H 0.000000 12 C 2.134785 0.000000 13 H 2.445149 1.076825 0.000000 14 C 3.287655 1.315846 2.072500 0.000000 15 H 3.655862 2.091240 3.041093 1.073928 0.000000 16 H 4.175354 2.091912 2.416524 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737899 2.7396158 1.9990373 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2965679285 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=4687208. SCF Done: E(RHF) = -231.690088728 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.32D+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= 5.34D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 6.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.82D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083211 -0.001534412 -0.000123529 2 1 0.000005279 -0.000209627 -0.000060962 3 1 -0.000040683 -0.000154886 -0.000020247 4 6 0.000249414 -0.000276186 0.000089026 5 1 0.000007182 0.000045429 0.000044080 6 6 0.000286306 0.000125942 0.000248477 7 1 0.000048239 0.000041402 -0.000006434 8 1 0.000030758 0.000024920 0.000064547 9 6 0.000340201 0.000042066 -0.000205095 10 1 0.000061161 -0.000012064 0.000014009 11 1 0.000047090 -0.000004044 -0.000059157 12 6 0.000087745 0.000366605 -0.000065683 13 1 0.000034455 -0.000034261 -0.000041196 14 6 -0.000851562 0.001283733 0.000058805 15 1 -0.000107731 0.000182150 0.000053867 16 1 -0.000114643 0.000113233 0.000009492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534412 RMS 0.000339742 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000061( 1) 3 H 1 -0.000029( 2) 2 0.000071( 16) 4 C 1 -0.001066( 3) 2 -0.000169( 17) 3 -0.000270( 30) 0 5 H 4 -0.000051( 4) 1 -0.000054( 18) 2 -0.000049( 31) 0 6 C 4 0.000185( 5) 1 0.001743( 19) 2 0.000411( 32) 0 7 H 6 -0.000014( 6) 4 -0.000092( 20) 1 0.000076( 33) 0 8 H 6 -0.000067( 7) 4 0.000065( 21) 1 0.000027( 34) 0 9 C 6 0.002015( 8) 4 0.007875( 22) 1 0.003893( 35) 0 10 H 9 -0.000014( 9) 6 -0.000055( 23) 4 -0.000113( 36) 0 11 H 9 -0.000067( 10) 6 0.000007( 24) 4 -0.000070( 37) 0 12 C 9 0.000185( 11) 6 0.007978( 25) 4 -0.001225( 38) 0 13 H 12 -0.000051( 12) 9 0.000032( 26) 6 0.000062( 39) 0 14 C 12 -0.001066( 13) 9 0.001785( 27) 6 0.003693( 40) 0 15 H 14 -0.000061( 14) 12 -0.000216( 28) 9 0.000321( 41) 0 16 H 14 -0.000029( 15) 12 -0.000227( 29) 9 -0.000201( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007978039 RMS 0.002006996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11286 # 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 1.558314 -1.446311 0.156653 2 1 0 1.621352 -1.205501 1.201440 3 1 0 2.480441 -1.702840 -0.329556 4 6 0 0.414185 -1.421026 -0.492711 5 1 0 0.391881 -1.655764 -1.543472 6 6 0 -0.909916 -1.027372 0.111668 7 1 0 -0.876210 -1.121954 1.191250 8 1 0 -1.689499 -1.688461 -0.253700 9 6 0 -1.277661 0.440741 -0.263137 10 1 0 -1.157020 0.576713 -1.332031 11 1 0 -2.322460 0.612594 -0.024090 12 6 0 -0.416042 1.420527 0.492583 13 1 0 -0.687240 1.576558 1.523021 14 6 0 0.635989 2.034747 -0.004719 15 1 0 0.944372 1.893540 -1.023789 16 1 0 1.236411 2.699571 0.586912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824645 0.000000 4 C 1.315806 2.091376 2.091759 0.000000 5 H 2.072405 3.041197 2.416173 1.076892 0.000000 6 C 2.503935 2.761639 3.485033 1.507806 2.197507 7 H 2.665052 2.498979 3.730601 2.142495 3.061324 8 H 3.282577 3.648618 4.170654 2.134041 2.448820 9 C 3.432192 3.641342 4.326971 2.526107 2.970178 10 H 3.698898 4.161023 4.408224 2.676584 2.725390 11 H 4.396836 4.512321 5.340637 3.441575 3.849885 12 C 3.497098 3.398452 4.338312 3.120017 3.776483 13 H 4.005897 3.629443 4.921453 3.776482 4.584297 14 C 3.604788 3.595131 4.180560 3.497099 4.005898 15 H 3.595132 3.874790 3.971828 3.398454 3.629446 16 H 4.180560 3.971827 4.665699 4.338313 4.921454 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085487 1.752212 0.000000 9 C 1.559189 2.172192 2.168686 0.000000 10 H 2.172192 3.054713 2.564634 1.084241 0.000000 11 H 2.168686 2.564634 2.397544 1.085487 1.752212 12 C 2.526107 2.676584 3.441575 1.507806 2.142495 13 H 2.970177 2.725390 3.849884 2.197507 3.061325 14 C 3.432192 3.698899 4.396836 2.503935 2.665052 15 H 3.641343 4.161024 4.512322 2.761639 2.498979 16 H 4.326971 4.408225 5.340637 3.485033 3.730601 11 12 13 14 15 11 H 0.000000 12 C 2.134041 0.000000 13 H 2.448821 1.076892 0.000000 14 C 3.282577 1.315806 2.072405 0.000000 15 H 3.648618 2.091376 3.041197 1.074031 0.000000 16 H 4.170654 2.091759 2.416173 1.073557 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): 5.0097718 2.6927041 1.9816483 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9625494682 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=4687208. SCF Done: E(RHF) = -231.690307307 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+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= 5.27D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 3.72D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-15 1.52D-08. Inverted reduced A of dimension 314 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 -0.000151830 -0.001272824 -0.000060694 2 1 -0.000014693 -0.000186888 -0.000071448 3 1 -0.000031783 -0.000125731 -0.000011810 4 6 0.000292452 -0.000187371 0.000084104 5 1 0.000024169 0.000052871 0.000057805 6 6 0.000235918 0.000092063 0.000152419 7 1 0.000034151 0.000025272 -0.000004797 8 1 0.000023825 0.000017818 0.000038981 9 6 0.000267763 0.000043008 -0.000117542 10 1 0.000041256 -0.000005050 0.000010018 11 1 0.000034319 -0.000002226 -0.000034955 12 6 0.000168260 0.000310920 -0.000052205 13 1 0.000054495 -0.000031775 -0.000052356 14 6 -0.000772019 0.001025076 -0.000003273 15 1 -0.000114880 0.000152139 0.000062474 16 1 -0.000091402 0.000092697 0.000003281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272824 RMS 0.000283581 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000071( 1) 3 H 1 -0.000024( 2) 2 0.000048( 16) 4 C 1 -0.000951( 3) 2 -0.000154( 17) 3 -0.000229( 30) 0 5 H 4 -0.000064( 4) 1 -0.000093( 18) 2 -0.000042( 31) 0 6 C 4 0.000136( 5) 1 0.001143( 19) 2 0.000212( 32) 0 7 H 6 -0.000010( 6) 4 -0.000066( 20) 1 0.000046( 33) 0 8 H 6 -0.000046( 7) 4 0.000034( 21) 1 0.000014( 34) 0 9 C 6 0.001648( 8) 4 0.006415( 22) 1 0.003172( 35) 0 10 H 9 -0.000010( 9) 6 -0.000031( 23) 4 -0.000078( 36) 0 11 H 9 -0.000046( 10) 6 0.000003( 24) 4 -0.000036( 37) 0 12 C 9 0.000136( 11) 6 0.006440( 25) 4 -0.000560( 38) 0 13 H 12 -0.000064( 12) 9 0.000071( 26) 6 0.000068( 39) 0 14 C 12 -0.000951( 13) 9 0.001222( 27) 6 0.003095( 40) 0 15 H 14 -0.000071( 14) 12 -0.000226( 28) 9 0.000268( 41) 0 16 H 14 -0.000024( 15) 12 -0.000176( 29) 9 -0.000167( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006439531 RMS 0.001620617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42700 # 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 1.558867 -1.474631 0.157702 2 1 0 1.623343 -1.250804 1.206282 3 1 0 2.478277 -1.736061 -0.330971 4 6 0 0.416396 -1.424158 -0.493049 5 1 0 0.392956 -1.643060 -1.547274 6 6 0 -0.904804 -1.025250 0.114104 7 1 0 -0.867882 -1.116625 1.193883 8 1 0 -1.686354 -1.686676 -0.246656 9 6 0 -1.271907 0.441532 -0.264821 10 1 0 -1.146886 0.576335 -1.333386 11 1 0 -2.317967 0.612856 -0.030605 12 6 0 -0.415750 1.424331 0.493094 13 1 0 -0.680478 1.565955 1.527366 14 6 0 0.622492 2.059596 -0.006664 15 1 0 0.924137 1.933950 -1.029894 16 1 0 1.217826 2.727227 0.586890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074140 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315775 2.091530 2.091627 0.000000 5 H 2.072356 3.041346 2.415907 1.076967 0.000000 6 C 2.504700 2.763197 3.485482 1.507758 2.196827 7 H 2.662884 2.494867 3.729029 2.142355 3.062807 8 H 3.277183 3.640757 4.165777 2.133350 2.452966 9 C 3.444342 3.662051 4.337069 2.526511 2.960064 10 H 3.708221 4.178818 4.415180 2.674320 2.709718 11 H 4.407143 4.531782 5.348981 3.440934 3.839082 12 C 3.523575 3.438442 4.363778 3.127113 3.771736 13 H 4.016941 3.653056 4.932998 3.771735 4.572029 14 C 3.659860 3.664927 4.237467 3.523576 4.016942 15 H 3.664927 3.953736 4.046335 3.438443 3.653058 16 H 4.237467 4.046334 4.727806 4.363778 4.932999 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 1.558781 2.172304 2.168263 0.000000 10 H 2.172304 3.054676 2.567728 1.084267 0.000000 11 H 2.168263 2.567728 2.394465 1.085565 1.752143 12 C 2.526511 2.674320 3.440934 1.507758 2.142355 13 H 2.960064 2.709718 3.839081 2.196827 3.062807 14 C 3.444342 3.708222 4.407144 2.504700 2.662884 15 H 3.662052 4.178818 4.531783 2.763197 2.494867 16 H 4.337070 4.415181 5.348981 3.485482 3.729029 11 12 13 14 15 11 H 0.000000 12 C 2.133350 0.000000 13 H 2.452966 1.076967 0.000000 14 C 3.277183 1.315775 2.072356 0.000000 15 H 3.640756 2.091530 3.041346 1.074140 0.000000 16 H 4.165777 2.091627 2.415907 1.073527 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): 5.0465623 2.6475622 1.9649258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6423215356 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=4687208. SCF Done: E(RHF) = -231.690488351 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.30D+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= 5.19D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-07 6.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-10 3.62D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-15 1.50D-08. Inverted reduced A of dimension 314 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 -0.000215923 -0.001049099 -0.000011467 2 1 -0.000033561 -0.000169105 -0.000092523 3 1 -0.000021990 -0.000101578 -0.000005474 4 6 0.000336402 -0.000113963 0.000082137 5 1 0.000040253 0.000060766 0.000080720 6 6 0.000190093 0.000064588 0.000076435 7 1 0.000022167 0.000012602 -0.000002599 8 1 0.000017028 0.000010986 0.000018238 9 6 0.000205009 0.000041365 -0.000049077 10 1 0.000024951 0.000000033 0.000005862 11 1 0.000022420 -0.000000408 -0.000015507 12 6 0.000242261 0.000269142 -0.000042071 13 1 0.000075167 -0.000029814 -0.000072726 14 6 -0.000709207 0.000801009 -0.000052589 15 1 -0.000124912 0.000126607 0.000081547 16 1 -0.000070159 0.000076867 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049099 RMS 0.000240551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000093( 1) 3 H 1 -0.000018( 2) 2 0.000028( 16) 4 C 1 -0.000866( 3) 2 -0.000159( 17) 3 -0.000192( 30) 0 5 H 4 -0.000086( 4) 1 -0.000130( 18) 2 -0.000034( 31) 0 6 C 4 0.000098( 5) 1 0.000648( 19) 2 0.000081( 32) 0 7 H 6 -0.000006( 6) 4 -0.000043( 20) 1 0.000023( 33) 0 8 H 6 -0.000027( 7) 4 0.000009( 21) 1 0.000004( 34) 0 9 C 6 0.001336( 8) 4 0.005155( 22) 1 0.002577( 35) 0 10 H 9 -0.000006( 9) 6 -0.000013( 23) 4 -0.000049( 36) 0 11 H 9 -0.000027( 10) 6 0.000001( 24) 4 -0.000010( 37) 0 12 C 9 0.000098( 11) 6 0.005133( 25) 4 -0.000021( 38) 0 13 H 12 -0.000086( 12) 9 0.000110( 26) 6 0.000071( 39) 0 14 C 12 -0.000866( 13) 9 0.000764( 27) 6 0.002570( 40) 0 15 H 14 -0.000093( 14) 12 -0.000239( 28) 9 0.000224( 41) 0 16 H 14 -0.000018( 15) 12 -0.000133( 29) 9 -0.000140( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005154888 RMS 0.001297966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74106 # 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 1.558665 -1.502792 0.160191 2 1 0 1.622274 -1.298557 1.212933 3 1 0 2.476319 -1.767626 -0.329884 4 6 0 0.419419 -1.425832 -0.493570 5 1 0 0.397073 -1.626288 -1.551564 6 6 0 -0.899976 -1.023538 0.115160 7 1 0 -0.861344 -1.114002 1.194994 8 1 0 -1.682707 -1.684848 -0.243509 9 6 0 -1.266778 0.442490 -0.265187 10 1 0 -1.139830 0.577357 -1.333556 11 1 0 -2.313525 0.613198 -0.033192 12 6 0 -0.414058 1.427270 0.493941 13 1 0 -0.669146 1.553327 1.532726 14 6 0 0.608611 2.083980 -0.010128 15 1 0 0.900289 1.975021 -1.038270 16 1 0 1.200563 2.753637 0.584473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.073499 1.824748 0.000000 4 C 1.315753 2.091701 2.091519 0.000000 5 H 2.072354 3.041541 2.415728 1.077048 0.000000 6 C 2.505320 2.764505 3.485843 1.507713 2.196273 7 H 2.660529 2.490530 3.727260 2.142158 3.064250 8 H 3.271485 3.632265 4.160747 2.132735 2.457626 9 C 3.456616 3.682758 4.347364 2.527063 2.950086 10 H 3.720238 4.199152 4.425249 2.673874 2.695487 11 H 4.416861 4.549522 5.357140 3.440723 3.829895 12 C 3.547998 3.477604 4.386380 3.132101 3.763807 13 H 4.023289 3.672344 4.938825 3.763806 4.556272 14 C 3.714370 3.736970 4.292487 3.547998 4.023290 15 H 3.736971 4.038006 4.122267 3.477605 3.672346 16 H 4.292487 4.122266 4.785961 4.386380 4.938826 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 1.558346 2.172365 2.167725 0.000000 10 H 2.172365 3.054801 2.569142 1.084304 0.000000 11 H 2.167725 2.569142 2.392316 1.085653 1.752082 12 C 2.527063 2.673874 3.440723 1.507713 2.142158 13 H 2.950086 2.695487 3.829894 2.196273 3.064250 14 C 3.456617 3.720239 4.416862 2.505320 2.660529 15 H 3.682758 4.199152 4.549522 2.764505 2.490530 16 H 4.347364 4.425250 5.357140 3.485843 3.727260 11 12 13 14 15 11 H 0.000000 12 C 2.132735 0.000000 13 H 2.457626 1.077048 0.000000 14 C 3.271485 1.315753 2.072354 0.000000 15 H 3.632264 2.091701 3.041541 1.074255 0.000000 16 H 4.160746 2.091519 2.415728 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836038 2.6048241 1.9491465 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3413714495 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=4687208. SCF Done: E(RHF) = -231.690640207 A.U. after 10 cycles Convg = 0.2177D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.29D+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= 5.10D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 1.16D-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= 7.68D-10 3.52D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-15 1.46D-08. Inverted reduced A of dimension 314 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 -0.000272771 -0.000863806 0.000024491 2 1 -0.000050651 -0.000155587 -0.000125092 3 1 -0.000012716 -0.000082225 -0.000000113 4 6 0.000378081 -0.000059100 0.000082082 5 1 0.000054648 0.000068237 0.000113870 6 6 0.000149558 0.000043135 0.000020177 7 1 0.000012755 0.000003322 -0.000002249 8 1 0.000011899 0.000006187 0.000003036 9 6 0.000152329 0.000037821 0.000000727 10 1 0.000012303 0.000003398 0.000003984 11 1 0.000013676 0.000000672 -0.000001265 12 6 0.000305324 0.000242366 -0.000034763 13 1 0.000095496 -0.000027973 -0.000103472 14 6 -0.000661033 0.000613391 -0.000089148 15 1 -0.000137022 0.000105259 0.000112095 16 1 -0.000051877 0.000064903 -0.000004360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863806 RMS 0.000211078 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000125( 1) 3 H 1 -0.000012( 2) 2 0.000011( 16) 4 C 1 -0.000809( 3) 2 -0.000186( 17) 3 -0.000159( 30) 0 5 H 4 -0.000118( 4) 1 -0.000165( 18) 2 -0.000021( 31) 0 6 C 4 0.000071( 5) 1 0.000262( 19) 2 0.000018( 32) 0 7 H 6 -0.000004( 6) 4 -0.000025( 20) 1 0.000006( 33) 0 8 H 6 -0.000013( 7) 4 -0.000008( 21) 1 -0.000003( 34) 0 9 C 6 0.001081( 8) 4 0.004104( 22) 1 0.002110( 35) 0 10 H 9 -0.000004( 9) 6 0.000000( 23) 4 -0.000026( 36) 0 11 H 9 -0.000013( 10) 6 -0.000001( 24) 4 0.000009( 37) 0 12 C 9 0.000071( 11) 6 0.004070( 25) 4 0.000386( 38) 0 13 H 12 -0.000118( 12) 9 0.000147( 26) 6 0.000070( 39) 0 14 C 12 -0.000809( 13) 9 0.000413( 27) 6 0.002116( 40) 0 15 H 14 -0.000125( 14) 12 -0.000254( 28) 9 0.000187( 41) 0 16 H 14 -0.000012( 15) 12 -0.000098( 29) 9 -0.000119( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004104319 RMS 0.001040935 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05505 # 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 1.557699 -1.530436 0.164028 2 1 0 1.618062 -1.348283 1.221125 3 1 0 2.474629 -1.797074 -0.326368 4 6 0 0.423245 -1.425943 -0.494195 5 1 0 0.404297 -1.605437 -1.556097 6 6 0 -0.895536 -1.022256 0.114854 7 1 0 -0.856783 -1.114085 1.194618 8 1 0 -1.678607 -1.683059 -0.244307 9 6 0 -1.262371 0.443580 -0.264269 10 1 0 -1.136009 0.579688 -1.332600 11 1 0 -2.309221 0.613663 -0.031811 12 6 0 -0.410914 1.429249 0.495049 13 1 0 -0.653148 1.538704 1.538867 14 6 0 0.594506 2.107583 -0.015009 15 1 0 0.872961 2.016289 -1.048645 16 1 0 1.184898 2.778432 0.579755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091875 2.091431 0.000000 5 H 2.072388 3.041762 2.415623 1.077132 0.000000 6 C 2.505798 2.765556 3.486120 1.507676 2.195847 7 H 2.658042 2.486044 3.725343 2.141919 3.065646 8 H 3.265533 3.623202 4.155611 2.132213 2.462784 9 C 3.468858 3.703250 4.357701 2.527703 2.940251 10 H 3.734780 4.221787 4.438266 2.675210 2.682772 11 H 4.425899 4.565373 5.365038 3.440953 3.822438 12 C 3.569979 3.515482 4.405706 3.134733 3.752478 13 H 4.024630 3.687011 4.938573 3.752478 4.536806 14 C 3.767622 3.810341 4.344900 3.569979 4.024630 15 H 3.810342 4.126424 4.198662 3.515483 3.687012 16 H 4.344900 4.198662 4.839393 4.405707 4.938574 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 C 1.557876 2.172366 2.167083 0.000000 10 H 2.172366 3.055105 2.568817 1.084354 0.000000 11 H 2.167083 2.568816 2.391185 1.085752 1.752036 12 C 2.527703 2.675210 3.440953 1.507676 2.141919 13 H 2.940251 2.682771 3.822438 2.195847 3.065646 14 C 3.468858 3.734780 4.425899 2.505798 2.658042 15 H 3.703251 4.221788 4.565374 2.765557 2.486043 16 H 4.357701 4.438266 5.365039 3.486120 3.725343 11 12 13 14 15 11 H 0.000000 12 C 2.132213 0.000000 13 H 2.462784 1.077132 0.000000 14 C 3.265532 1.315737 2.072388 0.000000 15 H 3.623202 2.091875 3.041762 1.074373 0.000000 16 H 4.155610 2.091431 2.415623 1.073474 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): 5.1204236 2.5649947 1.9345109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0642342728 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=4687208. SCF Done: E(RHF) = -231.690770470 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.28D+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= 5.00D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 3.43D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-15 1.39D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318185 -0.000715887 0.000048837 2 1 -0.000064727 -0.000144804 -0.000165665 3 1 -0.000005566 -0.000067106 0.000005324 4 6 0.000412456 -0.000023064 0.000082557 5 1 0.000066127 0.000073962 0.000154234 6 6 0.000114977 0.000026700 -0.000018265 7 1 0.000006143 -0.000002946 -0.000005440 8 1 0.000009718 0.000004688 -0.000006471 9 6 0.000109545 0.000033509 0.000033811 10 1 0.000003101 0.000005425 0.000006081 11 1 0.000009836 0.000000556 0.000007825 12 6 0.000352813 0.000228283 -0.000029570 13 1 0.000113382 -0.000025823 -0.000141802 14 6 -0.000623163 0.000463449 -0.000114016 15 1 -0.000148940 0.000087505 0.000150868 16 1 -0.000037515 0.000055553 -0.000008308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715887 RMS 0.000193529 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000166( 1) 3 H 1 -0.000007( 2) 2 -0.000005( 16) 4 C 1 -0.000772( 3) 2 -0.000227( 17) 3 -0.000128( 30) 0 5 H 4 -0.000157( 4) 1 -0.000193( 18) 2 -0.000005( 31) 0 6 C 4 0.000050( 5) 1 -0.000018( 19) 2 0.000013( 32) 0 7 H 6 -0.000006( 6) 4 -0.000011( 20) 1 -0.000005( 33) 0 8 H 6 -0.000006( 7) 4 -0.000020( 21) 1 -0.000010( 34) 0 9 C 6 0.000882( 8) 4 0.003264( 22) 1 0.001764( 35) 0 10 H 9 -0.000006( 9) 6 0.000009( 23) 4 -0.000009( 36) 0 11 H 9 -0.000006( 10) 6 -0.000004( 24) 4 0.000022( 37) 0 12 C 9 0.000050( 11) 6 0.003246( 25) 4 0.000666( 38) 0 13 H 12 -0.000157( 12) 9 0.000180( 26) 6 0.000063( 39) 0 14 C 12 -0.000772( 13) 9 0.000163( 27) 6 0.001733( 40) 0 15 H 14 -0.000166( 14) 12 -0.000267( 28) 9 0.000158( 41) 0 16 H 14 -0.000007( 15) 12 -0.000068( 29) 9 -0.000104( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003263577 RMS 0.000846653 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 10.36900 # 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 1.556028 -1.557315 0.168944 2 1 0 1.610951 -1.399320 1.230329 3 1 0 2.473205 -1.824269 -0.320773 4 6 0 0.427782 -1.424593 -0.494810 5 1 0 0.414361 -1.581006 -1.560519 6 6 0 -0.891514 -1.021366 0.113358 7 1 0 -0.854130 -1.116559 1.192939 8 1 0 -1.674124 -1.681344 -0.248642 9 6 0 -1.258671 0.444761 -0.262238 10 1 0 -1.135182 0.583095 -1.330680 11 1 0 -2.305080 0.614260 -0.026880 12 6 0 -0.406430 1.430319 0.496289 13 1 0 -0.632917 1.522397 1.545386 14 6 0 0.580317 2.130208 -0.021023 15 1 0 0.842624 2.057283 -1.060442 16 1 0 1.170850 2.801477 0.573089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315722 2.092040 2.091360 0.000000 5 H 2.072440 3.041984 2.415571 1.077209 0.000000 6 C 2.506151 2.766370 3.486324 1.507648 2.195534 7 H 2.655503 2.481527 3.723351 2.141654 3.066971 8 H 3.259394 3.613670 4.150418 2.131790 2.468372 9 C 3.480913 3.723321 4.367931 2.528378 2.930581 10 H 3.751378 4.246172 4.453736 2.678123 2.671562 11 H 4.434212 4.579342 5.372598 3.441571 3.816622 12 C 3.589477 3.551829 4.421790 3.135077 3.737945 13 H 4.021280 3.697381 4.932617 3.737945 4.513817 14 C 3.819152 3.884025 4.394401 3.589478 4.021281 15 H 3.884025 4.217352 4.274617 3.551830 3.697382 16 H 4.394401 4.274616 4.888010 4.421790 4.932618 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 1.557371 2.172306 2.166358 0.000000 10 H 2.172306 3.055563 2.566895 1.084414 0.000000 11 H 2.166358 2.566895 2.391042 1.085861 1.752007 12 C 2.528378 2.678123 3.441571 1.507648 2.141654 13 H 2.930581 2.671562 3.816622 2.195534 3.066971 14 C 3.480913 3.751378 4.434213 2.506151 2.655503 15 H 3.723321 4.246172 4.579342 2.766370 2.481527 16 H 4.367931 4.453736 5.372598 3.486324 3.723351 11 12 13 14 15 11 H 0.000000 12 C 2.131790 0.000000 13 H 2.468372 1.077209 0.000000 14 C 3.259394 1.315722 2.072440 0.000000 15 H 3.613670 2.092040 3.041984 1.074484 0.000000 16 H 4.150418 2.091360 2.415571 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568665 2.5282191 1.9210515 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8126178174 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=4687208. SCF Done: E(RHF) = -231.690885259 A.U. after 10 cycles Convg = 0.2634D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+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= 4.89D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 6.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 3.84D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-15 1.32D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349646 -0.000601711 0.000063602 2 1 -0.000074722 -0.000134890 -0.000207398 3 1 -0.000001352 -0.000055525 0.000011053 4 6 0.000435807 -0.000002944 0.000082940 5 1 0.000073769 0.000076656 0.000195517 6 6 0.000086902 0.000014259 -0.000042199 7 1 0.000002079 -0.000006798 -0.000011857 8 1 0.000010542 0.000006323 -0.000011100 9 6 0.000076195 0.000029478 0.000053492 10 1 -0.000003129 0.000006516 0.000011784 11 1 0.000010762 -0.000000610 0.000012576 12 6 0.000382910 0.000222495 -0.000026252 13 1 0.000126588 -0.000022927 -0.000181642 14 6 -0.000591370 0.000349363 -0.000128758 15 1 -0.000157940 0.000072498 0.000191286 16 1 -0.000027396 0.000047815 -0.000013043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601711 RMS 0.000184245 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000207( 1) 3 H 1 -0.000006( 2) 2 -0.000019( 16) 4 C 1 -0.000747( 3) 2 -0.000274( 17) 3 -0.000101( 30) 0 5 H 4 -0.000197( 4) 1 -0.000212( 18) 2 0.000013( 31) 0 6 C 4 0.000035( 5) 1 -0.000203( 19) 2 0.000052( 32) 0 7 H 6 -0.000012( 6) 4 -0.000002( 20) 1 -0.000013( 33) 0 8 H 6 -0.000005( 7) 4 -0.000027( 21) 1 -0.000016( 34) 0 9 C 6 0.000733( 8) 4 0.002614( 22) 1 0.001522( 35) 0 10 H 9 -0.000012( 9) 6 0.000014( 23) 4 0.000003( 36) 0 11 H 9 -0.000005( 10) 6 -0.000008( 24) 4 0.000031( 37) 0 12 C 9 0.000035( 11) 6 0.002635( 25) 4 0.000835( 38) 0 13 H 12 -0.000197( 12) 9 0.000204( 26) 6 0.000051( 39) 0 14 C 12 -0.000747( 13) 9 -0.000001( 27) 6 0.001418( 40) 0 15 H 14 -0.000207( 14) 12 -0.000274( 28) 9 0.000133( 41) 0 16 H 14 -0.000006( 15) 12 -0.000043( 29) 9 -0.000093( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002635048 RMS 0.000706205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68313 # 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 1.553752 -1.583383 0.174595 2 1 0 1.601386 -1.451110 1.239940 3 1 0 2.471986 -1.849432 -0.313594 4 6 0 0.432902 -1.422034 -0.495297 5 1 0 0.426804 -1.553754 -1.564470 6 6 0 -0.887865 -1.020784 0.110937 7 1 0 -0.853104 -1.120912 1.190225 8 1 0 -1.669330 -1.679686 -0.255806 9 6 0 -1.255564 0.445991 -0.259349 10 1 0 -1.136819 0.587284 -1.328008 11 1 0 -2.301064 0.614965 -0.019105 12 6 0 -0.400827 1.430636 0.497517 13 1 0 -0.609180 1.504847 1.551843 14 6 0 0.566106 2.151856 -0.027815 15 1 0 0.809861 2.097722 -1.072985 16 1 0 1.158194 2.822920 0.564949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092187 2.091303 0.000000 5 H 2.072496 3.042187 2.415552 1.077274 0.000000 6 C 2.506404 2.766984 3.486472 1.507629 2.195314 7 H 2.652987 2.477100 3.721349 2.141370 3.068202 8 H 3.253118 3.603761 4.145197 2.131459 2.474316 9 C 3.492696 3.742863 4.377961 2.529053 2.921076 10 H 3.769454 4.271671 4.471029 2.682311 2.661743 11 H 4.441831 4.591621 5.379776 3.442484 3.812186 12 C 3.606795 3.586713 4.435065 3.133450 3.720665 13 H 4.014007 3.704263 4.921852 3.720665 4.487729 14 C 3.868905 3.957318 4.441210 3.606795 4.014008 15 H 3.957318 4.309332 4.349639 3.586713 3.704264 16 H 4.441210 4.349639 4.932419 4.435065 4.921852 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 1.556837 2.172193 2.165576 0.000000 10 H 2.172193 3.056129 2.563657 1.084479 0.000000 11 H 2.165576 2.563657 2.391765 1.085975 1.751987 12 C 2.529053 2.682311 3.442484 1.507629 2.141370 13 H 2.921075 2.661743 3.812186 2.195314 3.068202 14 C 3.492696 3.769454 4.441831 2.506404 2.652987 15 H 3.742863 4.271671 4.591621 2.766984 2.477100 16 H 4.377961 4.471029 5.379776 3.486472 3.721349 11 12 13 14 15 11 H 0.000000 12 C 2.131459 0.000000 13 H 2.474316 1.077274 0.000000 14 C 3.253118 1.315710 2.072496 0.000000 15 H 3.603760 2.092187 3.042187 1.074582 0.000000 16 H 4.145197 2.091303 2.415552 1.073436 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): 5.1931809 2.4942298 1.9086224 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5848432248 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=4687208. SCF Done: E(RHF) = -231.690988991 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D+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= 4.78D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 6.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 3.81D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-15 1.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368776 -0.000515135 0.000070566 2 1 -0.000080571 -0.000124509 -0.000244589 3 1 0.000000308 -0.000046845 0.000016517 4 6 0.000448605 0.000005646 0.000083645 5 1 0.000077663 0.000075768 0.000232327 6 6 0.000065365 0.000005094 -0.000055564 7 1 -0.000000084 -0.000008889 -0.000019603 8 1 0.000013249 0.000009727 -0.000012373 9 6 0.000051442 0.000026230 0.000063652 10 1 -0.000007021 0.000006983 0.000019112 11 1 0.000014615 -0.000002255 0.000014303 12 6 0.000398254 0.000221452 -0.000025008 13 1 0.000134218 -0.000018948 -0.000217654 14 6 -0.000563753 0.000265063 -0.000135134 15 1 -0.000162568 0.000059308 0.000227752 16 1 -0.000020946 0.000041310 -0.000017946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563753 RMS 0.000179457 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000245( 1) 3 H 1 -0.000006( 2) 2 -0.000031( 16) 4 C 1 -0.000728( 3) 2 -0.000321( 17) 3 -0.000077( 30) 0 5 H 4 -0.000232( 4) 1 -0.000220( 18) 2 0.000033( 31) 0 6 C 4 0.000022( 5) 1 -0.000313( 19) 2 0.000121( 32) 0 7 H 6 -0.000019( 6) 4 0.000005( 20) 1 -0.000017( 33) 0 8 H 6 -0.000008( 7) 4 -0.000030( 21) 1 -0.000021( 34) 0 9 C 6 0.000623( 8) 4 0.002120( 22) 1 0.001360( 35) 0 10 H 9 -0.000019( 9) 6 0.000017( 23) 4 0.000010( 36) 0 11 H 9 -0.000008( 10) 6 -0.000012( 24) 4 0.000036( 37) 0 12 C 9 0.000022( 11) 6 0.002194( 25) 4 0.000917( 38) 0 13 H 12 -0.000232( 12) 9 0.000220( 26) 6 0.000035( 39) 0 14 C 12 -0.000728( 13) 9 -0.000100( 27) 6 0.001160( 40) 0 15 H 14 -0.000245( 14) 12 -0.000273( 28) 9 0.000112( 41) 0 16 H 14 -0.000006( 15) 12 -0.000024( 29) 9 -0.000085( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002194318 RMS 0.000606600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99731 # 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 1.550974 -1.608725 0.180651 2 1 0 1.589858 -1.503243 1.249418 3 1 0 2.470888 -1.872959 -0.305323 4 6 0 0.438477 -1.418565 -0.495556 5 1 0 0.441123 -1.524474 -1.567658 6 6 0 -0.884504 -1.020416 0.107867 7 1 0 -0.853345 -1.126603 1.186751 8 1 0 -1.664277 -1.678050 -0.265041 9 6 0 -1.252894 0.447241 -0.255861 10 1 0 -1.140308 0.591975 -1.324792 11 1 0 -2.297104 0.615746 -0.009247 12 6 0 -0.394352 1.430398 0.498612 13 1 0 -0.582727 1.486500 1.557854 14 6 0 0.551880 2.172637 -0.035049 15 1 0 0.775226 2.137476 -1.085659 16 1 0 1.146597 2.843042 0.555799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824863 0.000000 4 C 1.315700 2.092316 2.091257 0.000000 5 H 2.072548 3.042362 2.415549 1.077324 0.000000 6 C 2.506583 2.767441 3.486576 1.507621 2.195164 7 H 2.650553 2.472858 3.719389 2.141075 3.069319 8 H 3.246735 3.593541 4.139952 2.131207 2.480545 9 C 3.504171 3.761847 4.387747 2.529708 2.911728 10 H 3.788461 4.297709 4.489538 2.687465 2.653161 11 H 4.448824 4.602480 5.386563 3.443591 3.808815 12 C 3.622384 3.620366 4.446131 3.130266 3.701183 13 H 4.003722 3.708614 4.907337 3.701183 4.459042 14 C 3.917067 4.029807 4.485810 3.622384 4.003722 15 H 4.029807 4.401255 4.423549 3.620366 3.708614 16 H 4.485810 4.423548 4.973525 4.446131 4.907338 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 1.556286 2.172039 2.164759 0.000000 10 H 2.172039 3.056748 2.559420 1.084544 0.000000 11 H 2.164759 2.559420 2.393199 1.086088 1.751971 12 C 2.529708 2.687465 3.443591 1.507621 2.141075 13 H 2.911728 2.653161 3.808815 2.195164 3.069319 14 C 3.504171 3.788461 4.448824 2.506583 2.650553 15 H 3.761847 4.297709 4.602480 2.767441 2.472858 16 H 4.387747 4.489538 5.386563 3.486576 3.719389 11 12 13 14 15 11 H 0.000000 12 C 2.131207 0.000000 13 H 2.480545 1.077324 0.000000 14 C 3.246735 1.315700 2.072548 0.000000 15 H 3.593541 2.092316 3.042362 1.074664 0.000000 16 H 4.139952 2.091257 2.415549 1.073421 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): 5.2298269 2.4625732 1.8970000 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3775203729 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=4687208. SCF Done: E(RHF) = -231.691084422 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.22D+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= 4.66D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 6.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.67D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.14D-15 1.29D-08. Inverted reduced A of dimension 311 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 -0.000378538 -0.000449200 0.000071566 2 1 -0.000082857 -0.000113076 -0.000274176 3 1 0.000000372 -0.000040471 0.000021102 4 6 0.000452958 0.000006852 0.000084971 5 1 0.000078452 0.000071520 0.000261735 6 6 0.000049655 -0.000001340 -0.000061915 7 1 -0.000001037 -0.000009781 -0.000026800 8 1 0.000016508 0.000013450 -0.000011771 9 6 0.000033949 0.000023760 0.000067704 10 1 -0.000009208 0.000007034 0.000026091 11 1 0.000019342 -0.000003837 0.000014253 12 6 0.000402759 0.000222621 -0.000025721 13 1 0.000136562 -0.000013861 -0.000246846 14 6 -0.000539153 0.000203107 -0.000135106 15 1 -0.000162639 0.000047242 0.000257177 16 1 -0.000017127 0.000035977 -0.000022262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539153 RMS 0.000176425 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000274( 1) 3 H 1 -0.000008( 2) 2 -0.000040( 16) 4 C 1 -0.000709( 3) 2 -0.000362( 17) 3 -0.000056( 30) 0 5 H 4 -0.000259( 4) 1 -0.000220( 18) 2 0.000052( 31) 0 6 C 4 0.000012( 5) 1 -0.000369( 19) 2 0.000207( 32) 0 7 H 6 -0.000026( 6) 4 0.000008( 20) 1 -0.000019( 33) 0 8 H 6 -0.000012( 7) 4 -0.000032( 21) 1 -0.000025( 34) 0 9 C 6 0.000543( 8) 4 0.001742( 22) 1 0.001255( 35) 0 10 H 9 -0.000026( 9) 6 0.000019( 23) 4 0.000014( 36) 0 11 H 9 -0.000012( 10) 6 -0.000016( 24) 4 0.000039( 37) 0 12 C 9 0.000012( 11) 6 0.001878( 25) 4 0.000937( 38) 0 13 H 12 -0.000259( 12) 9 0.000227( 26) 6 0.000016( 39) 0 14 C 12 -0.000709( 13) 9 -0.000153( 27) 6 0.000948( 40) 0 15 H 14 -0.000274( 14) 12 -0.000264( 28) 9 0.000093( 41) 0 16 H 14 -0.000008( 15) 12 -0.000010( 29) 9 -0.000079( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001877899 RMS 0.000535166 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 11.31148 # 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 1.547780 -1.633492 0.186857 2 1 0 1.576779 -1.555495 1.258362 3 1 0 2.469827 -1.895285 -0.296357 4 6 0 0.444404 -1.414453 -0.495520 5 1 0 0.456899 -1.493812 -1.569879 6 6 0 -0.881341 -1.020181 0.104377 7 1 0 -0.854522 -1.133181 1.182748 8 1 0 -1.658998 -1.676396 -0.275699 9 6 0 -1.250513 0.448492 -0.251987 10 1 0 -1.145108 0.596950 -1.321203 11 1 0 -2.293125 0.616575 0.002053 12 6 0 -0.387216 1.429789 0.499480 13 1 0 -0.554211 1.467716 1.563141 14 6 0 0.537603 2.192719 -0.042465 15 1 0 0.739132 2.176542 -1.098008 16 1 0 1.135719 2.862167 0.546006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 H 1.073407 1.824868 0.000000 4 C 1.315696 2.092431 2.091220 0.000000 5 H 2.072596 3.042513 2.415558 1.077358 0.000000 6 C 2.506708 2.767778 3.486649 1.507623 2.195073 7 H 2.648238 2.468864 3.717506 2.140772 3.070315 8 H 3.240251 3.583045 4.134675 2.131018 2.487018 9 C 3.515350 3.780304 4.397293 2.530339 2.902523 10 H 3.807986 4.323869 4.508802 2.693333 2.645666 11 H 4.455278 4.612196 5.392977 3.444810 3.806223 12 C 3.636706 3.653094 4.455577 3.125912 3.679975 13 H 3.991243 3.711309 4.890023 3.679975 4.428184 14 C 3.963954 4.101359 4.528767 3.636706 3.991243 15 H 4.101359 4.492464 4.496412 3.653094 3.711309 16 H 4.528767 4.496412 5.012262 4.455577 4.890023 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086199 1.751951 0.000000 9 C 1.555726 2.171857 2.163925 0.000000 10 H 2.171857 3.057378 2.554459 1.084606 0.000000 11 H 2.163925 2.554459 2.395199 1.086199 1.751951 12 C 2.530339 2.693333 3.444810 1.507623 2.140772 13 H 2.902523 2.645666 3.806223 2.195073 3.070315 14 C 3.515350 3.807986 4.455278 2.506708 2.648238 15 H 3.780304 4.323869 4.612196 2.767778 2.468864 16 H 4.397293 4.508802 5.392977 3.486649 3.717506 11 12 13 14 15 11 H 0.000000 12 C 2.131018 0.000000 13 H 2.487018 1.077358 0.000000 14 C 3.240251 1.315696 2.072596 0.000000 15 H 3.583045 2.092431 3.042513 1.074731 0.000000 16 H 4.134675 2.091220 2.415558 1.073407 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): 5.2673343 2.4327545 1.8859496 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1866772808 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=4687208. SCF Done: E(RHF) = -231.691173197 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.20D+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= 4.55D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 6.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.73D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-15 1.35D-08. Inverted reduced A of dimension 311 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 -0.000382637 -0.000397076 0.000068094 2 1 -0.000082562 -0.000100571 -0.000296554 3 1 -0.000000320 -0.000035803 0.000024542 4 6 0.000452093 0.000003448 0.000087146 5 1 0.000077057 0.000064606 0.000284078 6 6 0.000038475 -0.000005631 -0.000063853 7 1 -0.000001300 -0.000009889 -0.000032536 8 1 0.000019490 0.000016669 -0.000010283 9 6 0.000021976 0.000021842 0.000068038 10 1 -0.000010225 0.000006798 0.000031738 11 1 0.000023694 -0.000005088 0.000013273 12 6 0.000400602 0.000225215 -0.000028105 13 1 0.000134796 -0.000007794 -0.000269409 14 6 -0.000517150 0.000155784 -0.000130396 15 1 -0.000159036 0.000035783 0.000279825 16 1 -0.000014952 0.000031708 -0.000025600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517150 RMS 0.000173900 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000297( 1) 3 H 1 -0.000010( 2) 2 -0.000045( 16) 4 C 1 -0.000691( 3) 2 -0.000399( 17) 3 -0.000038( 30) 0 5 H 4 -0.000280( 4) 1 -0.000213( 18) 2 0.000072( 31) 0 6 C 4 0.000004( 5) 1 -0.000389( 19) 2 0.000303( 32) 0 7 H 6 -0.000032( 6) 4 0.000010( 20) 1 -0.000020( 33) 0 8 H 6 -0.000016( 7) 4 -0.000032( 21) 1 -0.000028( 34) 0 9 C 6 0.000483( 8) 4 0.001440( 22) 1 0.001185( 35) 0 10 H 9 -0.000032( 9) 6 0.000019( 23) 4 0.000017( 36) 0 11 H 9 -0.000016( 10) 6 -0.000019( 24) 4 0.000040( 37) 0 12 C 9 0.000005( 11) 6 0.001644( 25) 4 0.000913( 38) 0 13 H 12 -0.000280( 12) 9 0.000228( 26) 6 -0.000004( 39) 0 14 C 12 -0.000691( 13) 9 -0.000176( 27) 6 0.000765( 40) 0 15 H 14 -0.000297( 14) 12 -0.000250( 28) 9 0.000074( 41) 0 16 H 14 -0.000010( 15) 12 0.000000( 29) 9 -0.000075( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001644036 RMS 0.000481685 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.62563 # 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 1.544233 -1.657836 0.193035 2 1 0 1.562453 -1.607755 1.266500 3 1 0 2.468737 -1.916784 -0.286977 4 6 0 0.450614 -1.409904 -0.495143 5 1 0 0.473824 -1.462248 -1.571001 6 6 0 -0.878296 -1.020015 0.100636 7 1 0 -0.856372 -1.140309 1.178386 8 1 0 -1.653511 -1.674694 -0.287303 9 6 0 -1.248301 0.449736 -0.247882 10 1 0 -1.150807 0.602054 -1.317363 11 1 0 -2.289064 0.617434 0.014318 12 6 0 -0.379577 1.428953 0.500061 13 1 0 -0.524119 1.448761 1.567518 14 6 0 0.523229 2.212257 -0.049883 15 1 0 0.701863 2.214965 -1.109718 16 1 0 1.125281 2.880574 0.535828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315698 2.092538 2.091191 0.000000 5 H 2.072644 3.042646 2.415573 1.077380 0.000000 6 C 2.506791 2.768020 3.486698 1.507636 2.195032 7 H 2.646064 2.465154 3.715717 2.140465 3.071187 8 H 3.233663 3.572283 4.129350 2.130881 2.493705 9 C 3.526260 3.798284 4.406621 2.530950 2.893448 10 H 3.827746 4.349871 4.528502 2.699734 2.639147 11 H 4.461273 4.620996 5.399046 3.446082 3.804189 12 C 3.650147 3.685173 4.463886 3.120698 3.657408 13 H 3.977213 3.713042 4.870649 3.657408 4.395470 14 C 4.009872 4.171971 4.570578 3.650147 3.977213 15 H 4.171971 4.582599 4.568380 3.685173 3.713042 16 H 4.570578 4.568380 5.049408 4.463886 4.870649 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 C 1.555165 2.171656 2.163089 0.000000 10 H 2.171656 3.057987 2.548984 1.084664 0.000000 11 H 2.163089 2.548984 2.397656 1.086305 1.751925 12 C 2.530950 2.699734 3.446082 1.507636 2.140465 13 H 2.893448 2.639147 3.804189 2.195032 3.071187 14 C 3.526260 3.827746 4.461273 2.506791 2.646064 15 H 3.798284 4.349871 4.620996 2.768020 2.465154 16 H 4.406621 4.528502 5.399046 3.486698 3.715717 11 12 13 14 15 11 H 0.000000 12 C 2.130881 0.000000 13 H 2.493705 1.077380 0.000000 14 C 3.233663 1.315698 2.072644 0.000000 15 H 3.572283 2.092538 3.042646 1.074787 0.000000 16 H 4.129350 2.091191 2.415573 1.073393 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): 5.3061856 2.4043540 1.8752743 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0088094151 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=4687208. SCF Done: E(RHF) = -231.691256172 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+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= 4.43D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 6.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 3.74D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-15 1.41D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383462 -0.000353010 0.000061354 2 1 -0.000080480 -0.000087096 -0.000313222 3 1 -0.000001273 -0.000032276 0.000026889 4 6 0.000448114 -0.000002992 0.000090008 5 1 0.000074163 0.000055700 0.000300776 6 6 0.000030427 -0.000008359 -0.000062976 7 1 -0.000001180 -0.000009475 -0.000036699 8 1 0.000021886 0.000019138 -0.000008402 9 6 0.000013829 0.000020227 0.000066041 10 1 -0.000010451 0.000006356 0.000035893 11 1 0.000027220 -0.000005969 0.000011802 12 6 0.000394351 0.000228912 -0.000031676 13 1 0.000130025 -0.000000944 -0.000286637 14 6 -0.000496775 0.000116961 -0.000122302 15 1 -0.000152682 0.000024570 0.000297077 16 1 -0.000013711 0.000028258 -0.000027927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496775 RMS 0.000171350 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000313( 1) 3 H 1 -0.000012( 2) 2 -0.000049( 16) 4 C 1 -0.000673( 3) 2 -0.000431( 17) 3 -0.000021( 30) 0 5 H 4 -0.000295( 4) 1 -0.000201( 18) 2 0.000091( 31) 0 6 C 4 -0.000002( 5) 1 -0.000386( 19) 2 0.000406( 32) 0 7 H 6 -0.000036( 6) 4 0.000011( 20) 1 -0.000019( 33) 0 8 H 6 -0.000020( 7) 4 -0.000031( 21) 1 -0.000030( 34) 0 9 C 6 0.000436( 8) 4 0.001185( 22) 1 0.001137( 35) 0 10 H 9 -0.000036( 9) 6 0.000018( 23) 4 0.000017( 36) 0 11 H 9 -0.000020( 10) 6 -0.000021( 24) 4 0.000040( 37) 0 12 C 9 -0.000002( 11) 6 0.001460( 25) 4 0.000861( 38) 0 13 H 12 -0.000295( 12) 9 0.000224( 26) 6 -0.000025( 39) 0 14 C 12 -0.000673( 13) 9 -0.000181( 27) 6 0.000600( 40) 0 15 H 14 -0.000313( 14) 12 -0.000232( 28) 9 0.000056( 41) 0 16 H 14 -0.000012( 15) 12 0.000007( 29) 9 -0.000071( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001459882 RMS 0.000439147 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.93995 # 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 1.540373 -1.681895 0.199070 2 1 0 1.547084 -1.659990 1.273659 3 1 0 2.467567 -1.937754 -0.277367 4 6 0 0.457061 -1.405067 -0.494395 5 1 0 0.491694 -1.430103 -1.570940 6 6 0 -0.875308 -1.019876 0.096757 7 1 0 -0.858707 -1.147759 1.173782 8 1 0 -1.647820 -1.672921 -0.299520 9 6 0 -1.246168 0.450971 -0.243649 10 1 0 -1.157112 0.607186 -1.313358 11 1 0 -2.284872 0.618311 0.027220 12 6 0 -0.371543 1.428000 0.500316 13 1 0 -0.492776 1.429813 1.570865 14 6 0 0.508710 2.231388 -0.057190 15 1 0 0.663586 2.252814 -1.120592 16 1 0 1.115069 2.898492 0.525430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074834 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092642 2.091169 0.000000 5 H 2.072694 3.042769 2.415598 1.077393 0.000000 6 C 2.506840 2.768181 3.486729 1.507661 2.195039 7 H 2.644041 2.461745 3.714031 2.140157 3.071938 8 H 3.226956 3.561246 4.123959 2.130786 2.500598 9 C 3.536937 3.815840 4.415764 2.531549 2.884494 10 H 3.847565 4.375548 4.548439 2.706552 2.633526 11 H 4.466875 4.629056 5.404805 3.447367 3.802556 12 C 3.663007 3.716836 4.471424 3.114853 3.633736 13 H 3.962101 3.714329 4.849752 3.633736 4.361106 14 C 4.055093 4.241721 4.611652 3.663007 3.962101 15 H 4.241721 4.671514 4.639638 3.716836 3.714330 16 H 4.611652 4.639638 5.085568 4.471424 4.849753 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086406 1.751889 0.000000 9 C 1.554608 2.171445 2.162259 0.000000 10 H 2.171445 3.058553 2.543138 1.084718 0.000000 11 H 2.162259 2.543138 2.400487 1.086406 1.751889 12 C 2.531549 2.706552 3.447367 1.507661 2.140157 13 H 2.884494 2.633526 3.802556 2.195039 3.071938 14 C 3.536937 3.847565 4.466875 2.506840 2.644041 15 H 3.815840 4.375548 4.629056 2.768181 2.461745 16 H 4.415764 4.548439 5.404805 3.486729 3.714031 11 12 13 14 15 11 H 0.000000 12 C 2.130786 0.000000 13 H 2.500598 1.077393 0.000000 14 C 3.226956 1.315709 2.072694 0.000000 15 H 3.561246 2.092642 3.042769 1.074834 0.000000 16 H 4.123959 2.091169 2.415598 1.073380 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): 5.3468025 2.3770387 1.8648189 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8410506204 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=4687208. SCF Done: E(RHF) = -231.691333659 A.U. after 10 cycles Convg = 0.2415D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.15D+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= 4.31D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 7.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-15 1.46D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382544 -0.000312368 0.000052105 2 1 -0.000077167 -0.000072671 -0.000326069 3 1 -0.000002260 -0.000029413 0.000028323 4 6 0.000442375 -0.000011843 0.000093279 5 1 0.000070213 0.000045259 0.000313612 6 6 0.000024295 -0.000010023 -0.000060127 7 1 -0.000000826 -0.000008690 -0.000039551 8 1 0.000023677 0.000020914 -0.000006298 9 6 0.000008108 0.000018712 0.000062371 10 1 -0.000010123 0.000005754 0.000038793 11 1 0.000029911 -0.000006544 0.000010008 12 6 0.000385441 0.000233834 -0.000035960 13 1 0.000123088 0.000006578 -0.000300227 14 6 -0.000476933 0.000081887 -0.000111616 15 1 -0.000144308 0.000013279 0.000310734 16 1 -0.000012947 0.000025335 -0.000029376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476933 RMS 0.000168660 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000326( 1) 3 H 1 -0.000014( 2) 2 -0.000051( 16) 4 C 1 -0.000654( 3) 2 -0.000461( 17) 3 -0.000004( 30) 0 5 H 4 -0.000305( 4) 1 -0.000185( 18) 2 0.000110( 31) 0 6 C 4 -0.000007( 5) 1 -0.000369( 19) 2 0.000516( 32) 0 7 H 6 -0.000039( 6) 4 0.000011( 20) 1 -0.000018( 33) 0 8 H 6 -0.000023( 7) 4 -0.000030( 21) 1 -0.000030( 34) 0 9 C 6 0.000395( 8) 4 0.000951( 22) 1 0.001098( 35) 0 10 H 9 -0.000039( 9) 6 0.000016( 23) 4 0.000017( 36) 0 11 H 9 -0.000023( 10) 6 -0.000022( 24) 4 0.000039( 37) 0 12 C 9 -0.000007( 11) 6 0.001301( 25) 4 0.000786( 38) 0 13 H 12 -0.000305( 12) 9 0.000217( 26) 6 -0.000048( 39) 0 14 C 12 -0.000654( 13) 9 -0.000174( 27) 6 0.000441( 40) 0 15 H 14 -0.000326( 14) 12 -0.000211( 28) 9 0.000037( 41) 0 16 H 14 -0.000014( 15) 12 0.000011( 29) 9 -0.000068( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001300881 RMS 0.000403197 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 = 0.31307 NET REACTION COORDINATE UP TO THIS POINT = 12.25302 # 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 1.536247 -1.705650 0.204851 2 1 0 1.530893 -1.711915 1.279688 3 1 0 2.466288 -1.958310 -0.267701 4 6 0 0.463684 -1.400078 -0.493264 5 1 0 0.510273 -1.397778 -1.569647 6 6 0 -0.872344 -1.019735 0.092841 7 1 0 -0.861378 -1.155333 1.169043 8 1 0 -1.641957 -1.671072 -0.312058 9 6 0 -1.244060 0.452189 -0.239381 10 1 0 -1.163784 0.612255 -1.309266 11 1 0 -2.280535 0.619196 0.040464 12 6 0 -0.363233 1.427016 0.500219 13 1 0 -0.460575 1.411105 1.573088 14 6 0 0.494083 2.250114 -0.064270 15 1 0 0.624612 2.289946 -1.130440 16 1 0 1.104976 2.915998 0.514977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074869 0.000000 3 H 1.073367 1.824853 0.000000 4 C 1.315724 2.092735 2.091153 0.000000 5 H 2.072740 3.042871 2.415627 1.077393 0.000000 6 C 2.506858 2.768261 3.486743 1.507697 2.195088 7 H 2.642181 2.458655 3.712460 2.139849 3.072561 8 H 3.220151 3.549972 4.118513 2.130727 2.507651 9 C 3.547354 3.832921 4.424702 2.532141 2.875703 10 H 3.867222 4.400652 4.568379 2.713669 2.628783 11 H 4.472109 4.636458 5.410252 3.448634 3.801217 12 C 3.675440 3.748089 4.478428 3.108578 3.609268 13 H 3.946332 3.715546 4.827835 3.609268 4.325408 14 C 4.099585 4.310321 4.652075 3.675440 3.946332 15 H 4.310322 4.758672 4.709965 3.748089 3.715546 16 H 4.652075 4.709965 5.120999 4.478428 4.827835 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.086502 1.751842 0.000000 9 C 1.554061 2.171229 2.161444 0.000000 10 H 2.171229 3.059058 2.537056 1.084766 0.000000 11 H 2.161444 2.537056 2.403618 1.086502 1.751842 12 C 2.532141 2.713669 3.448634 1.507697 2.139849 13 H 2.875703 2.628783 3.801217 2.195088 3.072561 14 C 3.547354 3.867222 4.472109 2.506858 2.642181 15 H 3.832921 4.400652 4.636458 2.768261 2.458655 16 H 4.424702 4.568379 5.410252 3.486743 3.712460 11 12 13 14 15 11 H 0.000000 12 C 2.130727 0.000000 13 H 2.507651 1.077393 0.000000 14 C 3.220151 1.315724 2.072740 0.000000 15 H 3.549972 2.092735 3.042871 1.074869 0.000000 16 H 4.118513 2.091153 2.415627 1.073367 1.824853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893181 2.3507050 1.8545256 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6823079815 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=4687208. SCF Done: E(RHF) = -231.691405152 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.13D+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= 4.19D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 7.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.87D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-15 1.49D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376934 -0.000272909 0.000041462 2 1 -0.000072363 -0.000057432 -0.000332632 3 1 -0.000003177 -0.000026855 0.000028839 4 6 0.000431634 -0.000021806 0.000095628 5 1 0.000064985 0.000033694 0.000320292 6 6 0.000019482 -0.000010839 -0.000055731 7 1 -0.000000336 -0.000007632 -0.000040998 8 1 0.000024735 0.000021909 -0.000004132 9 6 0.000004139 0.000017173 0.000057367 10 1 -0.000009363 0.000005031 0.000040327 11 1 0.000031593 -0.000006804 0.000008032 12 6 0.000371571 0.000237197 -0.000040014 13 1 0.000113704 0.000014224 -0.000307920 14 6 -0.000453836 0.000050126 -0.000098985 15 1 -0.000133442 0.000002242 0.000318382 16 1 -0.000012392 0.000022680 -0.000029917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453836 RMS 0.000164487 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000333( 1) 3 H 1 -0.000015( 2) 2 -0.000051( 16) 4 C 1 -0.000628( 3) 2 -0.000483( 17) 3 0.000011( 30) 0 5 H 4 -0.000310( 4) 1 -0.000166( 18) 2 0.000127( 31) 0 6 C 4 -0.000010( 5) 1 -0.000339( 19) 2 0.000621( 32) 0 7 H 6 -0.000040( 6) 4 0.000011( 20) 1 -0.000016( 33) 0 8 H 6 -0.000026( 7) 4 -0.000027( 21) 1 -0.000029( 34) 0 9 C 6 0.000357( 8) 4 0.000732( 22) 1 0.001058( 35) 0 10 H 9 -0.000040( 9) 6 0.000015( 23) 4 0.000016( 36) 0 11 H 9 -0.000026( 10) 6 -0.000022( 24) 4 0.000037( 37) 0 12 C 9 -0.000010( 11) 6 0.001154( 25) 4 0.000695( 38) 0 13 H 12 -0.000310( 12) 9 0.000205( 26) 6 -0.000070( 39) 0 14 C 12 -0.000628( 13) 9 -0.000160( 27) 6 0.000288( 40) 0 15 H 14 -0.000333( 14) 12 -0.000186( 28) 9 0.000019( 41) 0 16 H 14 -0.000015( 15) 12 0.000014( 29) 9 -0.000064( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001153902 RMS 0.000371140 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.56728 # 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 1.531850 -1.729360 0.210372 2 1 0 1.513878 -1.763891 1.284573 3 1 0 2.464862 -1.978784 -0.257996 4 6 0 0.470506 -1.394991 -0.491733 5 1 0 0.529578 -1.365234 -1.567093 6 6 0 -0.869345 -1.019568 0.088921 7 1 0 -0.864292 -1.162963 1.164201 8 1 0 -1.635881 -1.669123 -0.324825 9 6 0 -1.241909 0.453403 -0.235104 10 1 0 -1.170706 0.617248 -1.305104 11 1 0 -2.275997 0.620094 0.053966 12 6 0 -0.354653 1.426059 0.499755 13 1 0 -0.427482 1.392612 1.574163 14 6 0 0.479213 2.268656 -0.071125 15 1 0 0.584759 2.326672 -1.139263 16 1 0 1.094803 2.933361 0.504469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092839 2.091149 0.000000 5 H 2.072805 3.042988 2.415678 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507747 2.195189 7 H 2.640471 2.455869 3.710993 2.139542 3.073069 8 H 3.213189 3.538378 4.112960 2.130697 2.514913 9 C 3.557617 3.849697 4.433532 2.532742 2.867019 10 H 3.886778 4.425295 4.588373 2.721076 2.624850 11 H 4.477063 4.643374 5.415462 3.449874 3.800080 12 C 3.687723 3.779302 4.485176 3.101977 3.583998 13 H 3.930091 3.717021 4.805077 3.583998 4.288259 14 C 4.143841 4.378343 4.692384 3.687723 3.930091 15 H 4.378343 4.844681 4.779996 3.779302 3.717021 16 H 4.692384 4.779996 5.156315 4.485176 4.805077 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086593 1.751784 0.000000 9 C 1.553524 2.171011 2.160644 0.000000 10 H 2.171011 3.059495 2.530776 1.084811 0.000000 11 H 2.160644 2.530776 2.407021 1.086593 1.751784 12 C 2.532742 2.721076 3.449874 1.507747 2.139542 13 H 2.867019 2.624850 3.800080 2.195189 3.073069 14 C 3.557617 3.886778 4.477063 2.506849 2.640471 15 H 3.849697 4.425295 4.643374 2.768276 2.455869 16 H 4.433532 4.588373 5.415462 3.486744 3.710993 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.514913 1.077392 0.000000 14 C 3.213189 1.315753 2.072805 0.000000 15 H 3.538378 2.092839 3.042988 1.074906 0.000000 16 H 4.112960 2.091149 2.415678 1.073356 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): 5.4343105 2.3249632 1.8442265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5291154382 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=4687208. SCF Done: E(RHF) = -231.691470578 A.U. after 10 cycles Convg = 0.2512D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.10D+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= 4.07D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 7.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 3.90D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 1.51D-08. Inverted reduced A of dimension 311 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 -0.000374346 -0.000229472 0.000028276 2 1 -0.000067352 -0.000040803 -0.000341695 3 1 -0.000003997 -0.000024316 0.000028859 4 6 0.000423849 -0.000035288 0.000098651 5 1 0.000059476 0.000020744 0.000328984 6 6 0.000014701 -0.000011359 -0.000049839 7 1 0.000000321 -0.000006288 -0.000042017 8 1 0.000025473 0.000022644 -0.000001624 9 6 0.000000539 0.000015446 0.000050894 10 1 -0.000008261 0.000004159 0.000041468 11 1 0.000032914 -0.000006987 0.000005667 12 6 0.000358567 0.000245105 -0.000044477 13 1 0.000103647 0.000023000 -0.000317689 14 6 -0.000431676 0.000013325 -0.000084085 15 1 -0.000122028 -0.000009982 0.000328582 16 1 -0.000011828 0.000020073 -0.000029955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431676 RMS 0.000161582 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000342( 1) 3 H 1 -0.000015( 2) 2 -0.000050( 16) 4 C 1 -0.000605( 3) 2 -0.000511( 17) 3 0.000028( 30) 0 5 H 4 -0.000317( 4) 1 -0.000145( 18) 2 0.000148( 31) 0 6 C 4 -0.000013( 5) 1 -0.000306( 19) 2 0.000745( 32) 0 7 H 6 -0.000041( 6) 4 0.000010( 20) 1 -0.000014( 33) 0 8 H 6 -0.000028( 7) 4 -0.000024( 21) 1 -0.000028( 34) 0 9 C 6 0.000318( 8) 4 0.000492( 22) 1 0.001016( 35) 0 10 H 9 -0.000041( 9) 6 0.000012( 23) 4 0.000014( 36) 0 11 H 9 -0.000028( 10) 6 -0.000022( 24) 4 0.000033( 37) 0 12 C 9 -0.000013( 11) 6 0.000998( 25) 4 0.000585( 38) 0 13 H 12 -0.000317( 12) 9 0.000194( 26) 6 -0.000095( 39) 0 14 C 12 -0.000605( 13) 9 -0.000142( 27) 6 0.000116( 40) 0 15 H 14 -0.000342( 14) 12 -0.000160( 28) 9 -0.000002( 41) 0 16 H 14 -0.000015( 15) 12 0.000017( 29) 9 -0.000060( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001016475 RMS 0.000343470 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 12.88150 # 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 1.527214 -1.752994 0.215555 2 1 0 1.496197 -1.815664 1.288212 3 1 0 2.463265 -1.999252 -0.248379 4 6 0 0.477481 -1.389913 -0.489800 5 1 0 0.549436 -1.332798 -1.563256 6 6 0 -0.866287 -1.019355 0.085066 7 1 0 -0.867341 -1.170509 1.159334 8 1 0 -1.629616 -1.667077 -0.337612 9 6 0 -1.239676 0.454609 -0.230883 10 1 0 -1.177706 0.622099 -1.300934 11 1 0 -2.271249 0.621001 0.067514 12 6 0 -0.345893 1.425200 0.498911 13 1 0 -0.393802 1.374534 1.574032 14 6 0 0.464131 2.287003 -0.077674 15 1 0 0.544275 2.362848 -1.146929 16 1 0 1.084475 2.950632 0.494025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074934 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315786 2.092934 2.091152 0.000000 5 H 2.072868 3.043088 2.415741 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195332 7 H 2.638921 2.453395 3.709637 2.139236 3.073450 8 H 3.206080 3.526483 4.107307 2.130689 2.522343 9 C 3.567703 3.866108 4.442242 2.533363 2.858490 10 H 3.906072 4.449284 4.608256 2.728694 2.621728 11 H 4.481751 4.649849 5.420437 3.451071 3.799080 12 C 3.699965 3.810445 4.491846 3.095215 3.558188 13 H 3.913719 3.719026 4.781887 3.558188 4.249932 14 C 4.187805 4.445524 4.732616 3.699965 3.913719 15 H 4.445524 4.929101 4.849518 3.810445 3.719026 16 H 4.732616 4.849518 5.191683 4.491846 4.781887 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086678 1.751710 0.000000 9 C 1.553002 2.170794 2.159860 0.000000 10 H 2.170794 3.059851 2.524389 1.084851 0.000000 11 H 2.159860 2.524389 2.410627 1.086678 1.751710 12 C 2.533363 2.728694 3.451071 1.507812 2.139236 13 H 2.858490 2.621728 3.799080 2.195332 3.073450 14 C 3.567703 3.906072 4.481751 2.506811 2.638921 15 H 3.866108 4.449284 4.649849 2.768212 2.453395 16 H 4.442242 4.608256 5.420437 3.486732 3.709637 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 H 2.522343 1.077380 0.000000 14 C 3.206080 1.315786 2.072868 0.000000 15 H 3.526483 2.092934 3.043088 1.074934 0.000000 16 H 4.107307 2.091152 2.415741 1.073344 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): 5.4819135 2.2997648 1.8338898 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3810237311 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=4687208. SCF Done: E(RHF) = -231.691528782 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.08D+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= 3.95D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-10 3.87D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-15 1.50D-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 -0.000367155 -0.000182120 0.000013850 2 1 -0.000061100 -0.000023231 -0.000345394 3 1 -0.000004639 -0.000021563 0.000028009 4 6 0.000410902 -0.000050171 0.000100160 5 1 0.000052863 0.000006950 0.000332302 6 6 0.000010118 -0.000011423 -0.000042361 7 1 0.000001055 -0.000004708 -0.000041858 8 1 0.000025472 0.000022699 0.000000988 9 6 -0.000002462 0.000013476 0.000042891 10 1 -0.000006824 0.000003161 0.000041458 11 1 0.000033277 -0.000006944 0.000003080 12 6 0.000340246 0.000251603 -0.000048150 13 1 0.000091531 0.000031772 -0.000322304 14 6 -0.000403778 -0.000024617 -0.000067230 15 1 -0.000108389 -0.000022220 0.000333658 16 1 -0.000011117 0.000017337 -0.000029100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410902 RMS 0.000157140 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000345( 1) 3 H 1 -0.000016( 2) 2 -0.000048( 16) 4 C 1 -0.000573( 3) 2 -0.000532( 17) 3 0.000045( 30) 0 5 H 4 -0.000318( 4) 1 -0.000122( 18) 2 0.000166( 31) 0 6 C 4 -0.000015( 5) 1 -0.000265( 19) 2 0.000864( 32) 0 7 H 6 -0.000041( 6) 4 0.000008( 20) 1 -0.000011( 33) 0 8 H 6 -0.000029( 7) 4 -0.000021( 21) 1 -0.000026( 34) 0 9 C 6 0.000275( 8) 4 0.000244( 22) 1 0.000962( 35) 0 10 H 9 -0.000041( 9) 6 0.000010( 23) 4 0.000012( 36) 0 11 H 9 -0.000029( 10) 6 -0.000021( 24) 4 0.000029( 37) 0 12 C 9 -0.000015( 11) 6 0.000830( 25) 4 0.000458( 38) 0 13 H 12 -0.000318( 12) 9 0.000178( 26) 6 -0.000120( 39) 0 14 C 12 -0.000573( 13) 9 -0.000120( 27) 6 -0.000062( 40) 0 15 H 14 -0.000345( 14) 12 -0.000130( 28) 9 -0.000022( 41) 0 16 H 14 -0.000016( 15) 12 0.000018( 29) 9 -0.000055( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000961845 RMS 0.000319910 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 13.19568 # 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 1.522361 -1.776615 0.220357 2 1 0 1.477955 -1.867188 1.290571 3 1 0 2.461470 -2.019864 -0.238935 4 6 0 0.484588 -1.384931 -0.487464 5 1 0 0.569740 -1.300674 -1.558143 6 6 0 -0.863135 -1.019079 0.081335 7 1 0 -0.870426 -1.177855 1.154515 8 1 0 -1.623169 -1.664934 -0.350247 9 6 0 -1.237316 0.455811 -0.226771 10 1 0 -1.184630 0.626761 -1.296808 11 1 0 -2.266279 0.621920 0.080940 12 6 0 -0.337016 1.424504 0.497681 13 1 0 -0.359732 1.356991 1.572684 14 6 0 0.448820 2.305217 -0.083872 15 1 0 0.503271 2.398483 -1.153391 16 1 0 1.073883 2.967922 0.483724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315826 2.093026 2.091165 0.000000 5 H 2.072937 3.043183 2.415820 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195521 7 H 2.637535 2.451241 3.708397 2.138933 3.073707 8 H 3.198815 3.514279 4.101541 2.130697 2.529930 9 C 3.577634 3.882183 4.450857 2.534017 2.850130 10 H 3.925023 4.472546 4.627933 2.736463 2.619373 11 H 4.486223 4.655980 5.425214 3.452216 3.798152 12 C 3.712325 3.841618 4.498644 3.088441 3.532027 13 H 3.897506 3.721828 4.758602 3.532027 4.210603 14 C 4.231596 4.511892 4.772958 3.712325 3.897506 15 H 4.511892 5.011876 4.918593 3.841618 3.721828 16 H 4.772958 4.918593 5.227393 4.498644 4.758602 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 1.552495 2.170582 2.159095 0.000000 10 H 2.170582 3.060122 2.517967 1.084887 0.000000 11 H 2.159095 2.517967 2.414376 1.086758 1.751621 12 C 2.534017 2.736463 3.452216 1.507891 2.138933 13 H 2.850130 2.619373 3.798152 2.195521 3.073707 14 C 3.577634 3.925023 4.486223 2.506746 2.637535 15 H 3.882183 4.472546 4.655980 2.768075 2.451241 16 H 4.450857 4.627933 5.425214 3.486709 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.529930 1.077360 0.000000 14 C 3.198815 1.315826 2.072937 0.000000 15 H 3.514279 2.093026 3.043183 1.074958 0.000000 16 H 4.101541 2.091165 2.415820 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323864 2.2749621 1.8234461 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2363436080 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=4687208. SCF Done: E(RHF) = -231.691578574 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.05D+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= 3.83D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 7.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.81D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-15 1.49D-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 -0.000357552 -0.000128795 -0.000001932 2 1 -0.000053970 -0.000004508 -0.000346227 3 1 -0.000005048 -0.000018429 0.000026384 4 6 0.000395099 -0.000067003 0.000100286 5 1 0.000045452 -0.000007732 0.000332514 6 6 0.000005191 -0.000011262 -0.000033518 7 1 0.000001841 -0.000002934 -0.000040729 8 1 0.000024776 0.000022168 0.000003705 9 6 -0.000005469 0.000011187 0.000033499 10 1 -0.000005121 0.000002054 0.000040502 11 1 0.000032765 -0.000006738 0.000000279 12 6 0.000318327 0.000258319 -0.000050888 13 1 0.000077891 0.000040808 -0.000323974 14 6 -0.000371010 -0.000066580 -0.000048513 15 1 -0.000093056 -0.000034919 0.000336046 16 1 -0.000010116 0.000014363 -0.000027434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395099 RMS 0.000152166 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000346( 1) 3 H 1 -0.000015( 2) 2 -0.000045( 16) 4 C 1 -0.000535( 3) 2 -0.000549( 17) 3 0.000062( 30) 0 5 H 4 -0.000316( 4) 1 -0.000096( 18) 2 0.000184( 31) 0 6 C 4 -0.000015( 5) 1 -0.000221( 19) 2 0.000982( 32) 0 7 H 6 -0.000041( 6) 4 0.000007( 20) 1 -0.000008( 33) 0 8 H 6 -0.000030( 7) 4 -0.000016( 21) 1 -0.000023( 34) 0 9 C 6 0.000229( 8) 4 -0.000024( 22) 1 0.000891( 35) 0 10 H 9 -0.000041( 9) 6 0.000007( 23) 4 0.000009( 36) 0 11 H 9 -0.000030( 10) 6 -0.000019( 24) 4 0.000024( 37) 0 12 C 9 -0.000015( 11) 6 0.000641( 25) 4 0.000316( 38) 0 13 H 12 -0.000316( 12) 9 0.000161( 26) 6 -0.000145( 39) 0 14 C 12 -0.000535( 13) 9 -0.000097( 27) 6 -0.000254( 40) 0 15 H 14 -0.000346( 14) 12 -0.000098( 28) 9 -0.000044( 41) 0 16 H 14 -0.000015( 15) 12 0.000018( 29) 9 -0.000049( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000982338 RMS 0.000303828 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 13.50991 # 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 1.517310 -1.800314 0.224726 2 1 0 1.459273 -1.918414 1.291618 3 1 0 2.459437 -2.040826 -0.229778 4 6 0 0.491803 -1.380157 -0.484728 5 1 0 0.590365 -1.269116 -1.551779 6 6 0 -0.859842 -1.018715 0.077800 7 1 0 -0.873418 -1.184857 1.149835 8 1 0 -1.616550 -1.662696 -0.362523 9 6 0 -1.234765 0.457015 -0.222831 10 1 0 -1.191286 0.631176 -1.292796 11 1 0 -2.261067 0.622855 0.094036 12 6 0 -0.328099 1.424057 0.496063 13 1 0 -0.325508 1.340142 1.570118 14 6 0 0.433246 2.323385 -0.089669 15 1 0 0.461869 2.433597 -1.158597 16 1 0 1.062876 2.985388 0.473664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074976 0.000000 3 H 1.073323 1.824817 0.000000 4 C 1.315873 2.093113 2.091188 0.000000 5 H 2.073010 3.043270 2.415917 1.077331 0.000000 6 C 2.506658 2.767870 3.486679 1.507986 2.195752 7 H 2.636322 2.449419 3.707282 2.138637 3.073838 8 H 3.191375 3.501751 4.095641 2.130707 2.537658 9 C 3.587445 3.897956 4.459416 2.534725 2.841959 10 H 3.943540 4.495004 4.647298 2.744307 2.617721 11 H 4.490541 4.661886 5.429844 3.453305 3.797226 12 C 3.725014 3.872947 4.505843 3.081852 3.505769 13 H 3.881819 3.725747 4.735661 3.505769 4.170527 14 C 4.275387 4.577504 4.813670 3.725014 3.881819 15 H 4.577504 5.092972 4.987329 3.872947 3.725747 16 H 4.813670 4.987329 5.263843 4.505843 4.735661 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.086831 1.751514 0.000000 9 C 1.552007 2.170375 2.158344 0.000000 10 H 2.170375 3.060304 2.511594 1.084918 0.000000 11 H 2.158344 2.511594 2.418179 1.086831 1.751514 12 C 2.534725 2.744307 3.453305 1.507986 2.138637 13 H 2.841959 2.617721 3.797226 2.195752 3.073838 14 C 3.587445 3.943540 4.490541 2.506658 2.636322 15 H 3.897956 4.495004 4.661886 2.767870 2.449419 16 H 4.459416 4.647298 5.429844 3.486679 3.707282 11 12 13 14 15 11 H 0.000000 12 C 2.130707 0.000000 13 H 2.537658 1.077331 0.000000 14 C 3.191375 1.315873 2.073010 0.000000 15 H 3.501751 2.093113 3.043270 1.074976 0.000000 16 H 4.095641 2.091188 2.415917 1.073323 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): 5.5860850 2.2503629 1.8128045 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0930575824 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=4687208. SCF Done: E(RHF) = -231.691618599 A.U. after 10 cycles Convg = 0.2640D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D+01 2.02D+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= 3.72D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 3.74D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-15 1.50D-08. Inverted reduced A of dimension 310 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 -0.000345475 -0.000067911 -0.000019102 2 1 -0.000046110 0.000015167 -0.000343394 3 1 -0.000005111 -0.000014710 0.000023838 4 6 0.000376329 -0.000085608 0.000099037 5 1 0.000037414 -0.000022962 0.000328806 6 6 -0.000000385 -0.000010993 -0.000023425 7 1 0.000002588 -0.000001031 -0.000038473 8 1 0.000023230 0.000020942 0.000006392 9 6 -0.000008819 0.000008525 0.000022788 10 1 -0.000003243 0.000000855 0.000038428 11 1 0.000031174 -0.000006353 -0.000002625 12 6 0.000292803 0.000265046 -0.000052706 13 1 0.000062935 0.000049872 -0.000321858 14 6 -0.000332535 -0.000113908 -0.000027844 15 1 -0.000076151 -0.000047953 0.000334929 16 1 -0.000008645 0.000011021 -0.000024791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376329 RMS 0.000146827 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000343( 1) 3 H 1 -0.000014( 2) 2 -0.000040( 16) 4 C 1 -0.000490( 3) 2 -0.000561( 17) 3 0.000081( 30) 0 5 H 4 -0.000310( 4) 1 -0.000068( 18) 2 0.000201( 31) 0 6 C 4 -0.000014( 5) 1 -0.000176( 19) 2 0.001097( 32) 0 7 H 6 -0.000038( 6) 4 0.000005( 20) 1 -0.000004( 33) 0 8 H 6 -0.000030( 7) 4 -0.000011( 21) 1 -0.000019( 34) 0 9 C 6 0.000175( 8) 4 -0.000320( 22) 1 0.000798( 35) 0 10 H 9 -0.000038( 9) 6 0.000003( 23) 4 0.000006( 36) 0 11 H 9 -0.000030( 10) 6 -0.000017( 24) 4 0.000017( 37) 0 12 C 9 -0.000014( 11) 6 0.000422( 25) 4 0.000160( 38) 0 13 H 12 -0.000310( 12) 9 0.000141( 26) 6 -0.000169( 39) 0 14 C 12 -0.000490( 13) 9 -0.000076( 27) 6 -0.000462( 40) 0 15 H 14 -0.000343( 14) 12 -0.000063( 28) 9 -0.000066( 41) 0 16 H 14 -0.000014( 15) 12 0.000018( 29) 9 -0.000041( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001097310 RMS 0.000299551 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 13.82431 # 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 1.512091 -1.824205 0.228594 2 1 0 1.440318 -1.969268 1.291329 3 1 0 2.457111 -2.062408 -0.221070 4 6 0 0.499096 -1.375744 -0.481604 5 1 0 0.611144 -1.238475 -1.544225 6 6 0 -0.856345 -1.018231 0.074564 7 1 0 -0.876145 -1.191311 1.145430 8 1 0 -1.609777 -1.660374 -0.374147 9 6 0 -1.231942 0.458225 -0.219157 10 1 0 -1.197406 0.635257 -1.289004 11 1 0 -2.255598 0.623815 0.106507 12 6 0 -0.319246 1.423974 0.494057 13 1 0 -0.291454 1.324204 1.566360 14 6 0 0.417368 2.341619 -0.094998 15 1 0 0.420246 2.468207 -1.162503 16 1 0 1.051250 3.003228 0.463991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074988 0.000000 3 H 1.073313 1.824800 0.000000 4 C 1.315924 2.093194 2.091221 0.000000 5 H 2.073083 3.043345 2.416029 1.077293 0.000000 6 C 2.506553 2.767608 3.486645 1.508098 2.196021 7 H 2.635302 2.447960 3.706309 2.138351 3.073841 8 H 3.183740 3.488883 4.089577 2.130706 2.545501 9 C 3.597178 3.913473 4.467965 2.535511 2.834001 10 H 3.961493 4.516554 4.666194 2.752115 2.616651 11 H 4.494796 4.667728 5.434402 3.454338 3.796215 12 C 3.738306 3.904587 4.513804 3.075715 3.479777 13 H 3.867153 3.731172 4.713668 3.479777 4.130102 14 C 4.319400 4.642421 4.855090 3.738306 3.867153 15 H 4.642421 5.172332 5.055847 3.904587 3.731172 16 H 4.855090 5.055847 5.301550 4.513804 4.713668 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086899 1.751385 0.000000 9 C 1.551538 2.170175 2.157601 0.000000 10 H 2.170175 3.060397 2.505381 1.084944 0.000000 11 H 2.157601 2.505381 2.421907 1.086899 1.751385 12 C 2.535511 2.752115 3.454338 1.508098 2.138351 13 H 2.834001 2.616651 3.796215 2.196021 3.073841 14 C 3.597178 3.961493 4.494796 2.506553 2.635302 15 H 3.913473 4.516554 4.667728 2.767608 2.447960 16 H 4.467965 4.666194 5.434402 3.486645 3.706309 11 12 13 14 15 11 H 0.000000 12 C 2.130706 0.000000 13 H 2.545501 1.077293 0.000000 14 C 3.183740 1.315924 2.073083 0.000000 15 H 3.488883 2.093194 3.043345 1.074988 0.000000 16 H 4.089577 2.091221 2.416029 1.073313 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): 5.6434631 2.2257269 1.8018513 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9486028874 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=4687208. SCF Done: E(RHF) = -231.691647361 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.99D+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= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.65D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 1.48D-08. Inverted reduced A of dimension 310 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 -0.000330614 0.000001798 -0.000037346 2 1 -0.000037730 0.000035340 -0.000335381 3 1 -0.000004688 -0.000010144 0.000020212 4 6 0.000354271 -0.000105055 0.000096418 5 1 0.000029025 -0.000038117 0.000319694 6 6 -0.000006934 -0.000010781 -0.000012647 7 1 0.000003127 0.000000845 -0.000034798 8 1 0.000020592 0.000018818 0.000008733 9 6 -0.000012943 0.000005451 0.000011271 10 1 -0.000001373 -0.000000375 0.000034920 11 1 0.000028155 -0.000005746 -0.000005357 12 6 0.000263864 0.000270817 -0.000053618 13 1 0.000047020 0.000058510 -0.000314428 14 6 -0.000287414 -0.000167532 -0.000005446 15 1 -0.000057885 -0.000060981 0.000328761 16 1 -0.000006473 0.000007151 -0.000020985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354271 RMS 0.000141293 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000335( 1) 3 H 1 -0.000012( 2) 2 -0.000034( 16) 4 C 1 -0.000435( 3) 2 -0.000565( 17) 3 0.000099( 30) 0 5 H 4 -0.000299( 4) 1 -0.000039( 18) 2 0.000215( 31) 0 6 C 4 -0.000012( 5) 1 -0.000136( 19) 2 0.001201( 32) 0 7 H 6 -0.000035( 6) 4 0.000003( 20) 1 -0.000001( 33) 0 8 H 6 -0.000028( 7) 4 -0.000005( 21) 1 -0.000015( 34) 0 9 C 6 0.000113( 8) 4 -0.000646( 22) 1 0.000675( 35) 0 10 H 9 -0.000035( 9) 6 0.000000( 23) 4 0.000003( 36) 0 11 H 9 -0.000028( 10) 6 -0.000014( 24) 4 0.000010( 37) 0 12 C 9 -0.000012( 11) 6 0.000164( 25) 4 -0.000004( 38) 0 13 H 12 -0.000299( 12) 9 0.000119( 26) 6 -0.000191( 39) 0 14 C 12 -0.000435( 13) 9 -0.000059( 27) 6 -0.000685( 40) 0 15 H 14 -0.000335( 14) 12 -0.000027( 28) 9 -0.000089( 41) 0 16 H 14 -0.000012( 15) 12 0.000018( 29) 9 -0.000031( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001200521 RMS 0.000311346 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 14.13865 # 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 1.506750 -1.848423 0.231866 2 1 0 1.421361 -2.019568 1.289703 3 1 0 2.454407 -2.084977 -0.213071 4 6 0 0.506410 -1.371924 -0.478111 5 1 0 0.631802 -1.209315 -1.535601 6 6 0 -0.852557 -1.017576 0.071795 7 1 0 -0.878341 -1.196885 1.141530 8 1 0 -1.602898 -1.657992 -0.384646 9 6 0 -1.228724 0.459450 -0.215903 10 1 0 -1.202567 0.638858 -1.285612 11 1 0 -2.249862 0.624816 0.117880 12 6 0 -0.310622 1.424428 0.491667 13 1 0 -0.258106 1.309528 1.561476 14 6 0 0.401146 2.360055 -0.099763 15 1 0 0.378726 2.502289 -1.165065 16 1 0 1.038719 3.021711 0.454937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 H 1.073304 1.824772 0.000000 4 C 1.315978 2.093262 2.091264 0.000000 5 H 2.073146 3.043396 2.416145 1.077242 0.000000 6 C 2.506444 2.767308 3.486618 1.508227 2.196316 7 H 2.634511 2.446915 3.705518 2.138085 3.073713 8 H 3.175888 3.475676 4.083317 2.130669 2.553408 9 C 3.606881 3.928782 4.476558 2.536409 2.826294 10 H 3.978657 4.537013 4.684345 2.759694 2.615942 11 H 4.499116 4.673737 5.438994 3.455316 3.795000 12 C 3.752585 3.936717 4.523048 3.070439 3.454647 13 H 3.854249 3.738629 4.693550 3.454647 4.090035 14 C 4.363900 4.706650 4.897655 3.752585 3.854249 15 H 4.706650 5.249778 5.124232 3.936717 3.738629 16 H 4.897655 5.124232 5.341224 4.523048 4.693550 6 7 8 9 10 6 C 0.000000 7 H 1.084965 0.000000 8 H 1.086959 1.751232 0.000000 9 C 1.551089 2.169985 2.156858 0.000000 10 H 2.169985 3.060408 2.499505 1.084965 0.000000 11 H 2.156858 2.499505 2.425346 1.086959 1.751232 12 C 2.536409 2.759694 3.455316 1.508227 2.138085 13 H 2.826294 2.615942 3.795000 2.196316 3.073713 14 C 3.606881 3.978657 4.499116 2.506444 2.634511 15 H 3.928782 4.537013 4.673737 2.767308 2.446915 16 H 4.476558 4.684345 5.438994 3.486618 3.705518 11 12 13 14 15 11 H 0.000000 12 C 2.130669 0.000000 13 H 2.553408 1.077242 0.000000 14 C 3.175888 1.315978 2.073146 0.000000 15 H 3.475676 2.093262 3.043396 1.074989 0.000000 16 H 4.083317 2.091264 2.416145 1.073304 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): 5.7050855 2.2007448 1.7904391 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7995574220 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=4687208. SCF Done: E(RHF) = -231.691663310 A.U. after 10 cycles Convg = 0.2977D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D+01 1.96D+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= 3.49D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 8.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.58D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-15 1.44D-08. Inverted reduced A of dimension 309 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 -0.000312056 0.000081321 -0.000056060 2 1 -0.000029233 0.000054895 -0.000318832 3 1 -0.000003618 -0.000004324 0.000015272 4 6 0.000328039 -0.000123087 0.000092754 5 1 0.000020812 -0.000051856 0.000301985 6 6 -0.000014841 -0.000010905 -0.000002417 7 1 0.000003143 0.000002387 -0.000029237 8 1 0.000016495 0.000015470 0.000010113 9 6 -0.000018469 0.000001972 0.000000110 10 1 0.000000123 -0.000001511 0.000029464 11 1 0.000023151 -0.000004839 -0.000007368 12 6 0.000231916 0.000273248 -0.000053983 13 1 0.000030856 0.000065711 -0.000298407 14 6 -0.000234296 -0.000227834 0.000018230 15 1 -0.000038730 -0.000073120 0.000314127 16 1 -0.000003292 0.000002471 -0.000015751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328039 RMS 0.000135467 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000319( 1) 3 H 1 -0.000009( 2) 2 -0.000025( 16) 4 C 1 -0.000369( 3) 2 -0.000555( 17) 3 0.000117( 30) 0 5 H 4 -0.000281( 4) 1 -0.000011( 18) 2 0.000224( 31) 0 6 C 4 -0.000009( 5) 1 -0.000108( 19) 2 0.001275( 32) 0 7 H 6 -0.000029( 6) 4 0.000001( 20) 1 0.000002( 33) 0 8 H 6 -0.000024( 7) 4 0.000001( 21) 1 -0.000010( 34) 0 9 C 6 0.000038( 8) 4 -0.001004( 22) 1 0.000510( 35) 0 10 H 9 -0.000029( 9) 6 -0.000003( 23) 4 0.000001( 36) 0 11 H 9 -0.000024( 10) 6 -0.000011( 24) 4 0.000003( 37) 0 12 C 9 -0.000009( 11) 6 -0.000146( 25) 4 -0.000160( 38) 0 13 H 12 -0.000281( 12) 9 0.000096( 26) 6 -0.000207( 39) 0 14 C 12 -0.000369( 13) 9 -0.000056( 27) 6 -0.000917( 40) 0 15 H 14 -0.000319( 14) 12 0.000009( 28) 9 -0.000110( 41) 0 16 H 14 -0.000009( 15) 12 0.000017( 29) 9 -0.000018( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001274574 RMS 0.000340574 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 1.506541 -1.847964 0.231931 2 1 0 1.420470 -2.019846 1.289171 3 1 0 2.454533 -2.083905 -0.212595 4 6 0 0.506562 -1.371408 -0.477853 5 1 0 0.632610 -1.208021 -1.534744 6 6 0 -0.852745 -1.017664 0.071567 7 1 0 -0.878921 -1.197383 1.141187 8 1 0 -1.602759 -1.658006 -0.385420 9 6 0 -1.228958 0.459425 -0.215705 10 1 0 -1.203356 0.638989 -1.285365 11 1 0 -2.249850 0.624871 0.118664 12 6 0 -0.310201 1.424065 0.491450 13 1 0 -0.256658 1.308838 1.560775 14 6 0 0.401204 2.359555 -0.099837 15 1 0 0.377755 2.502068 -1.164663 16 1 0 1.039420 3.020861 0.454516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074574 0.000000 3 H 1.073294 1.824471 0.000000 4 C 1.315620 2.092385 2.091078 0.000000 5 H 2.072299 3.042085 2.415503 1.076848 0.000000 6 C 2.506261 2.766664 3.486504 1.508215 2.196077 7 H 2.634470 2.446537 3.705478 2.138023 3.073345 8 H 3.175682 3.474924 4.083244 2.130709 2.553490 9 C 3.606574 3.928219 4.476231 2.536276 2.825894 10 H 3.978777 4.536750 4.684564 2.759998 2.616182 11 H 4.498691 4.672886 5.438605 3.455253 3.794974 12 C 3.751543 3.936001 4.521647 3.069417 3.452859 13 H 3.852285 3.737200 4.691067 3.452858 4.087495 14 C 4.362918 4.706102 4.896245 3.751543 3.852285 15 H 4.706103 5.249406 5.123533 3.936002 3.737200 16 H 4.896243 5.123531 5.339121 4.521645 4.691065 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751184 0.000000 9 C 1.551081 2.169953 2.156860 0.000000 10 H 2.169953 3.060339 2.499122 1.084929 0.000000 11 H 2.156860 2.499122 2.425769 1.086921 1.751184 12 C 2.536276 2.759998 3.455253 1.508215 2.138023 13 H 2.825893 2.616182 3.794974 2.196076 3.073345 14 C 3.606574 3.978777 4.498691 2.506261 2.634470 15 H 3.928220 4.536751 4.672887 2.766665 2.446537 16 H 4.476229 4.684563 5.438603 3.486501 3.705475 11 12 13 14 15 11 H 0.000000 12 C 2.130709 0.000000 13 H 2.553490 1.076847 0.000000 14 C 3.175682 1.315621 2.072298 0.000000 15 H 3.474925 2.092387 3.042086 1.074576 0.000000 16 H 4.083242 2.091076 2.415502 1.073291 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): 5.7052335 2.2018204 1.7909845 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8297538494 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=4687208. SCF Done: E(RHF) = -231.691664271 A.U. after 8 cycles Convg = 0.2420D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D+01 1.95D+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= 3.49D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-05 8.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.58D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 1.44D-08. Inverted reduced A of dimension 309 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 -0.000007385 -0.000049903 0.000002069 2 1 -0.000003602 -0.000009167 0.000001826 3 1 -0.000004001 -0.000003041 0.000003025 4 6 0.000014968 0.000007420 0.000006578 5 1 0.000003597 0.000004920 0.000002849 6 6 0.000007891 0.000001389 -0.000005445 7 1 -0.000000343 -0.000000912 -0.000000700 8 1 0.000001355 0.000000542 -0.000001656 9 6 0.000006799 0.000002561 0.000006394 10 1 -0.000000833 0.000000589 0.000000690 11 1 0.000001191 0.000000149 0.000001843 12 6 0.000017377 0.000001338 -0.000004859 13 1 0.000005919 -0.000002426 -0.000001748 14 6 -0.000032184 0.000038543 -0.000007187 15 1 -0.000007407 0.000005990 -0.000001096 16 1 -0.000003341 0.000002009 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049903 RMS 0.000011465 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 H 1 -0.000005( 2) 2 -0.000002( 16) 4 C 1 -0.000037( 3) 2 -0.000006( 17) 3 -0.000009( 30) 0 5 H 4 -0.000003( 4) 1 -0.000011( 18) 2 -0.000004( 31) 0 6 C 4 -0.000002( 5) 1 -0.000008( 19) 2 -0.000023( 32) 0 7 H 6 -0.000001( 6) 4 0.000001( 20) 1 -0.000002( 33) 0 8 H 6 0.000000( 7) 4 -0.000004( 21) 1 -0.000002( 34) 0 9 C 6 0.000051( 8) 4 0.000219( 22) 1 0.000115( 35) 0 10 H 9 -0.000001( 9) 6 0.000002( 23) 4 0.000001( 36) 0 11 H 9 0.000000( 10) 6 -0.000001( 24) 4 0.000004( 37) 0 12 C 9 -0.000002( 11) 6 0.000204( 25) 4 0.000080( 38) 0 13 H 12 -0.000003( 12) 9 0.000009( 26) 6 0.000007( 39) 0 14 C 12 -0.000037( 13) 9 0.000002( 27) 6 0.000136( 40) 0 15 H 14 0.000000( 14) 12 -0.000016( 28) 9 0.000010( 41) 0 16 H 14 -0.000003( 15) 12 -0.000002( 29) 9 -0.000006( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000219290 RMS 0.000056556 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 = 0.0000798403 Magnitude of analytic gradient = 0.0000794343 Magnitude of difference = 0.0000020016 Angle between gradients (degrees)= 1.4102 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 = 0.31496 NET REACTION COORDINATE UP TO THIS POINT = 14.45361 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000798 Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412530 -0.636665 0.193958 2 1 0 1.420157 -0.669640 1.269320 3 1 0 2.398391 -0.660508 -0.238693 4 6 0 0.375838 -1.305018 -0.477664 5 1 0 0.510386 -1.520949 -1.523014 6 6 0 -0.900459 -1.304558 0.032701 7 1 0 -1.048461 -1.309283 1.096152 8 1 0 -1.699033 -1.758388 -0.526878 9 6 0 -1.417747 0.682864 -0.193215 10 1 0 -1.410253 0.649883 -1.266393 11 1 0 -2.400574 0.658978 0.243015 12 6 0 -0.389191 1.301450 0.476737 13 1 0 -0.515835 1.519519 1.522631 14 6 0 0.919094 1.261947 -0.032512 15 1 0 1.047486 1.331393 -1.098456 16 1 0 1.696961 1.758760 0.522260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 H 1.076883 1.797534 0.000000 4 C 1.404458 2.132196 2.136169 0.000000 5 H 2.131623 3.057702 2.440164 1.075865 0.000000 6 C 2.412883 2.705108 3.372072 1.374558 2.111294 7 H 2.706075 2.556013 3.752800 2.122627 3.055297 8 H 3.385216 3.760458 4.251738 2.124396 2.435200 9 C 3.146669 3.467272 4.045939 2.692496 3.216031 10 H 3.428692 4.022711 4.156809 2.762943 2.909849 11 H 4.027513 4.173310 5.000316 3.476367 4.042850 12 C 2.661287 2.790542 3.483064 2.879206 3.574099 13 H 3.183252 2.933368 4.043204 3.574111 4.424198 14 C 1.974713 2.382616 2.434474 2.661314 3.183260 15 H 2.382612 3.122400 2.555740 2.790547 2.933356 16 H 2.434490 2.555748 2.631333 3.483095 4.043216 6 7 8 9 10 6 C 0.000000 7 H 1.073710 0.000000 8 H 1.075551 1.805316 0.000000 9 C 2.066028 2.401560 2.479952 0.000000 10 H 2.401536 3.090444 2.535754 1.073710 0.000000 11 H 2.479930 2.535765 2.632214 1.075555 1.805307 12 C 2.692553 2.763012 3.476426 1.374559 2.122642 13 H 3.216090 2.909930 4.042909 2.111295 3.055307 14 C 3.146740 3.428757 4.027581 2.412879 2.706093 15 H 3.467311 4.022743 4.173345 2.705073 2.556000 16 H 4.046008 4.156871 5.000379 3.372071 3.752820 11 12 13 14 15 11 H 0.000000 12 C 2.124396 0.000000 13 H 2.435198 1.075866 0.000000 14 C 3.385216 1.404459 2.131627 0.000000 15 H 3.760427 2.132175 3.057689 1.075892 0.000000 16 H 4.251740 2.136173 2.440173 1.076881 1.797549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903208 4.0328320 2.4712276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7533410353 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=4687208. SCF Done: E(RHF) = -231.620547034 A.U. after 13 cycles Convg = 0.8045D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D+01 3.24D+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= 7.85D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-07 9.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 5.88D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.17D-08. Inverted reduced A of dimension 317 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 -0.001154094 0.012901406 0.000490579 2 1 0.000173593 -0.000336163 -0.000321787 3 1 -0.000173093 -0.000063617 0.000118483 4 6 -0.003423000 -0.000873700 -0.000538395 5 1 -0.000115256 -0.000091114 0.000007428 6 6 0.004545305 -0.011970958 0.000490946 7 1 0.000050908 0.000575947 -0.000428569 8 1 0.000088738 -0.000034004 -0.000047489 9 6 -0.002013132 0.012653930 -0.000312277 10 1 0.000277594 -0.000486125 0.000451104 11 1 0.000055210 0.000073316 0.000056671 12 6 -0.003440807 -0.000970180 0.000063457 13 1 -0.000143342 0.000021599 -0.000025597 14 6 0.005490068 -0.011741320 -0.000190215 15 1 -0.000055465 0.000367711 0.000328414 16 1 -0.000163228 -0.000026726 -0.000142754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012901406 RMS 0.003796313 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000322( 1) 3 H 1 -0.000206( 2) 2 -0.000078( 16) 4 C 1 0.005071( 3) 2 -0.000096( 17) 3 -0.000119( 30) 0 5 H 4 -0.000003( 4) 1 0.000290( 18) 2 0.000065( 31) 0 6 C 4 -0.004441( 5) 1 -0.011550( 19) 2 0.000459( 32) 0 7 H 6 -0.000451( 6) 4 0.000050( 20) 1 0.000996( 33) 0 8 H 6 -0.000025( 7) 4 -0.000205( 21) 1 0.000039( 34) 0 9 C 6 -0.000131( 8) 4 -0.047634( 22) 1 -0.024423( 35) 0 10 H 9 -0.000451( 9) 6 -0.001097( 23) 4 -0.000295( 36) 0 11 H 9 -0.000028( 10) 6 0.000115( 24) 4 0.000175( 37) 0 12 C 9 -0.004449( 11) 6 -0.048116( 25) 4 0.001567( 38) 0 13 H 12 -0.000003( 12) 9 -0.000248( 26) 6 -0.000148( 39) 0 14 C 12 0.005069( 13) 9 -0.011820( 27) 6 -0.023232( 40) 0 15 H 14 -0.000320( 14) 12 -0.000053( 28) 9 0.000672( 41) 0 16 H 14 -0.000205( 15) 12 0.000001( 29) 9 -0.000133( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.048116098 RMS 0.012042384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410207 -0.613309 0.194198 2 1 0 1.424192 -0.676966 1.269267 3 1 0 2.397036 -0.661602 -0.236478 4 6 0 0.369549 -1.306566 -0.478485 5 1 0 0.508235 -1.523230 -1.523100 6 6 0 -0.891860 -1.326119 0.032950 7 1 0 -1.048732 -1.297275 1.093849 8 1 0 -1.699142 -1.760673 -0.528523 9 6 0 -1.421091 0.705842 -0.193098 10 1 0 -1.404791 0.639289 -1.263730 11 1 0 -2.402025 0.660860 0.244551 12 6 0 -0.395465 1.299625 0.476689 13 1 0 -0.518825 1.520416 1.522362 14 6 0 0.928760 1.240555 -0.032246 15 1 0 1.047316 1.339753 -1.098137 16 1 0 1.695536 1.759099 0.519852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077043 0.000000 3 H 1.077796 1.792744 0.000000 4 C 1.419887 2.136189 2.141320 0.000000 5 H 2.142574 3.058178 2.442411 1.075825 0.000000 6 C 2.415287 2.704436 3.366157 1.361286 2.102477 7 H 2.706209 2.555564 3.747956 2.117509 3.053462 8 H 3.392170 3.763201 4.251108 2.118536 2.432710 9 C 3.147444 3.485155 4.055845 2.708805 3.234187 10 H 3.408632 4.018924 4.147464 2.747953 2.898868 11 H 4.019846 4.180880 5.001128 3.474934 4.045301 12 C 2.645670 2.801115 3.486127 2.879208 3.575520 13 H 3.168275 2.944123 4.044374 3.575531 4.426452 14 C 1.928699 2.369868 2.411586 2.645690 3.168280 15 H 2.369868 3.132698 2.563128 2.801133 2.944126 16 H 2.411594 2.563136 2.631337 3.486148 4.044382 6 7 8 9 10 6 C 0.000000 7 H 1.072823 0.000000 8 H 1.075078 1.808275 0.000000 9 C 2.111882 2.409847 2.504699 0.000000 10 H 2.409835 3.071683 2.527249 1.072822 0.000000 11 H 2.504687 2.527252 2.637330 1.075078 1.808273 12 C 2.708845 2.748006 3.474974 1.361286 2.117508 13 H 3.234233 2.898932 4.045345 2.102479 3.053462 14 C 3.147495 3.408688 4.019892 2.415283 2.706204 15 H 3.485202 4.018973 4.180925 2.704436 2.555563 16 H 4.055892 4.147518 5.001172 3.366157 3.747956 11 12 13 14 15 11 H 0.000000 12 C 2.118535 0.000000 13 H 2.432711 1.075824 0.000000 14 C 3.392167 1.419886 2.142575 0.000000 15 H 3.763199 2.136190 3.058178 1.077043 0.000000 16 H 4.251109 2.141324 2.442415 1.077796 1.792744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883532 4.0305912 2.4695420 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7436159965 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=4687208. SCF Done: E(RHF) = -231.623967167 A.U. after 10 cycles Convg = 0.7408D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.05D+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= 7.70D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-07 9.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-09 7.88D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-12 4.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323055 0.023324846 0.000243070 2 1 0.000278812 -0.000436920 -0.000289622 3 1 -0.000272790 -0.000018495 0.000237231 4 6 -0.005397911 -0.001347738 -0.001055317 5 1 -0.000163716 -0.000214685 -0.000002689 6 6 0.007726151 -0.021764025 0.000758811 7 1 0.000042443 0.000959958 -0.000527169 8 1 0.000114275 -0.000327942 -0.000046557 9 6 -0.004121562 0.022733991 -0.000508882 10 1 0.000446567 -0.000828341 0.000560784 11 1 -0.000071718 0.000339593 0.000049526 12 6 -0.005437282 -0.001559012 0.000305384 13 1 -0.000247616 0.000104124 -0.000025749 14 6 0.009655913 -0.021360718 0.000264010 15 1 -0.000015742 0.000507428 0.000307823 16 1 -0.000212767 -0.000112065 -0.000270655 ------------------------------------------------------------------- Cartesian Forces: Max 0.023324846 RMS 0.006823715 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000290( 1) 3 H 1 -0.000345( 2) 2 -0.000217( 16) 4 C 1 0.008961( 3) 2 -0.000125( 17) 3 -0.000044( 30) 0 5 H 4 0.000026( 4) 1 0.000485( 18) 2 0.000222( 31) 0 6 C 4 -0.007316( 5) 1 -0.021082( 19) 2 0.000450( 32) 0 7 H 6 -0.000561( 6) 4 0.000120( 20) 1 0.001670( 33) 0 8 H 6 0.000085( 7) 4 -0.000394( 21) 1 0.000496( 34) 0 9 C 6 -0.000244( 8) 4 -0.088160( 22) 1 -0.045933( 35) 0 10 H 9 -0.000561( 9) 6 -0.001856( 23) 4 -0.000451( 36) 0 11 H 9 0.000086( 10) 6 0.000669( 24) 4 0.000172( 37) 0 12 C 9 -0.007322( 11) 6 -0.088770( 25) 4 0.002343( 38) 0 13 H 12 0.000026( 12) 9 -0.000370( 26) 6 -0.000354( 39) 0 14 C 12 0.008960( 13) 9 -0.021504( 27) 6 -0.043296( 40) 0 15 H 14 -0.000290( 14) 12 0.000011( 28) 9 0.000921( 41) 0 16 H 14 -0.000346( 15) 12 0.000164( 29) 9 -0.000128( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.088769794 RMS 0.022268331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62863 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407709 -0.589785 0.194152 2 1 0 1.427229 -0.681531 1.268329 3 1 0 2.395177 -0.661252 -0.234141 4 6 0 0.364175 -1.307835 -0.479521 5 1 0 0.506802 -1.526201 -1.523200 6 6 0 -0.884001 -1.348073 0.033430 7 1 0 -1.048839 -1.286120 1.090975 8 1 0 -1.698385 -1.766466 -0.529328 9 6 0 -1.425229 0.728796 -0.193321 10 1 0 -1.399698 0.629476 -1.260510 11 1 0 -2.404368 0.666229 0.245247 12 6 0 -0.400840 1.298010 0.476981 13 1 0 -0.521546 1.522270 1.522174 14 6 0 0.938329 1.218925 -0.031711 15 1 0 1.047526 1.345188 -1.096975 16 1 0 1.694415 1.757947 0.517311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078265 0.000000 3 H 1.078720 1.787387 0.000000 4 C 1.434711 2.139468 2.145519 0.000000 5 H 2.153557 3.058315 2.444539 1.075775 0.000000 6 C 2.419250 2.703894 3.361001 1.350067 2.095032 7 H 2.706252 2.554975 3.742678 2.112708 3.051486 8 H 3.399385 3.765384 4.250398 2.113522 2.430711 9 C 3.148703 3.501708 4.065637 2.726123 3.253665 10 H 3.388831 4.013139 4.137692 2.733928 2.889757 11 H 4.013990 4.188590 5.002765 3.476643 4.050811 12 C 2.629565 2.808318 3.487422 2.879335 3.577808 13 H 3.153798 2.952778 4.044711 3.577818 4.430009 14 C 1.882223 2.353903 2.387143 2.629582 3.153803 15 H 2.353903 3.137902 2.566408 2.808336 2.952783 16 H 2.387148 2.566412 2.628359 3.487439 4.044718 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.074695 1.810531 0.000000 9 C 2.158178 2.418879 2.532558 0.000000 10 H 2.418868 3.053210 2.522772 1.072106 0.000000 11 H 2.532547 2.522773 2.648846 1.074695 1.810530 12 C 2.726158 2.733975 3.476679 1.350067 2.112707 13 H 3.253706 2.889814 4.050851 2.095034 3.051486 14 C 3.148747 3.388880 4.014030 2.419246 2.706246 15 H 3.501753 4.013185 4.188632 2.703895 2.554974 16 H 4.065678 4.137739 5.002803 3.361001 3.742677 11 12 13 14 15 11 H 0.000000 12 C 2.113521 0.000000 13 H 2.430713 1.075775 0.000000 14 C 3.399382 1.434710 2.153558 0.000000 15 H 3.765384 2.139469 3.058315 1.078265 0.000000 16 H 4.250399 2.145522 2.444541 1.078720 1.787388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850151 4.0265479 2.4666637 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7213967010 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=4687208. SCF Done: E(RHF) = -231.628959339 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D+01 2.81D+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= 7.50D-01 2.01D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-09 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 4.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-14 2.38D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003343875 0.029894828 -0.000182400 2 1 0.000248892 -0.000253436 -0.000338080 3 1 -0.000346325 0.000164103 0.000279666 4 6 -0.005784667 -0.001274399 -0.001537292 5 1 -0.000113579 -0.000360259 -0.000000197 6 6 0.009151446 -0.028302643 0.001171993 7 1 0.000056375 0.001072454 -0.000615432 8 1 0.000200018 -0.000866008 -0.000007039 9 6 -0.006102664 0.029122986 -0.000960987 10 1 0.000503177 -0.000922010 0.000654153 11 1 -0.000260943 0.000849753 0.000002867 12 6 -0.005794096 -0.001831280 0.000735871 13 1 -0.000276859 0.000255342 -0.000026785 14 6 0.011998824 -0.027575930 0.000781271 15 1 0.000043640 0.000331876 0.000358350 16 1 -0.000179364 -0.000305378 -0.000315961 ------------------------------------------------------------------- Cartesian Forces: Max 0.029894828 RMS 0.008735920 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000338( 1) 3 H 1 -0.000430( 2) 2 -0.000236( 16) 4 C 1 0.011130( 3) 2 -0.000001( 17) 3 0.000279( 30) 0 5 H 4 0.000059( 4) 1 0.000515( 18) 2 0.000490( 31) 0 6 C 4 -0.008440( 5) 1 -0.027662( 19) 2 -0.000076( 32) 0 7 H 6 -0.000654( 6) 4 0.000123( 20) 1 0.001865( 33) 0 8 H 6 0.000240( 7) 4 -0.000738( 21) 1 0.001378( 34) 0 9 C 6 -0.000192( 8) 4 -0.117007( 22) 1 -0.061946( 35) 0 10 H 9 -0.000654( 9) 6 -0.002069( 23) 4 -0.000514( 36) 0 11 H 9 0.000240( 10) 6 0.001734( 24) 4 0.000151( 37) 0 12 C 9 -0.008445( 11) 6 -0.117260( 25) 4 0.002361( 38) 0 13 H 12 0.000059( 12) 9 -0.000296( 26) 6 -0.000615( 39) 0 14 C 12 0.011128( 13) 9 -0.028063( 27) 6 -0.057752( 40) 0 15 H 14 -0.000338( 14) 12 0.000157( 28) 9 0.000616( 41) 0 16 H 14 -0.000430( 15) 12 0.000377( 29) 9 0.000139( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.117259816 RMS 0.029511239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94288 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404891 -0.566315 0.193765 2 1 0 1.429096 -0.682891 1.266605 3 1 0 2.392759 -0.658837 -0.231919 4 6 0 0.359848 -1.308697 -0.480726 5 1 0 0.506365 -1.529938 -1.523210 6 6 0 -0.876845 -1.370458 0.034180 7 1 0 -1.048753 -1.276728 1.087673 8 1 0 -1.696445 -1.776827 -0.529306 9 6 0 -1.430149 0.751783 -0.193916 10 1 0 -1.395372 0.621270 -1.256903 11 1 0 -2.407864 0.676173 0.245118 12 6 0 -0.405135 1.296560 0.477589 13 1 0 -0.523783 1.525287 1.522000 14 6 0 0.947552 1.197171 -0.030881 15 1 0 1.048227 1.347237 -1.095073 16 1 0 1.693830 1.754724 0.514881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079426 0.000000 3 H 1.079653 1.781797 0.000000 4 C 1.448511 2.141982 2.148709 0.000000 5 H 2.164238 3.058103 2.446372 1.075727 0.000000 6 C 2.424549 2.703514 3.356714 1.341027 2.089059 7 H 2.706312 2.554289 3.737260 2.108329 3.049461 8 H 3.406825 3.767094 4.249698 2.109466 2.429232 9 C 3.150417 3.516631 4.075036 2.744436 3.274654 10 H 3.369907 4.005814 4.127857 2.721769 2.883612 11 H 4.010426 4.196755 5.005577 3.482354 4.060374 12 C 2.612863 2.811614 3.486429 2.879398 3.580938 13 H 3.139871 2.958888 4.043866 3.580947 4.434964 14 C 1.835622 2.334521 2.360891 2.612878 3.139875 15 H 2.334522 3.137515 2.564592 2.811632 2.958893 16 H 2.360894 2.564593 2.621352 3.486443 4.043871 6 7 8 9 10 6 C 0.000000 7 H 1.071534 0.000000 8 H 1.074428 1.812243 0.000000 9 C 2.205013 2.429566 2.564619 0.000000 10 H 2.429557 3.036376 2.524067 1.071533 0.000000 11 H 2.564608 2.524066 2.668906 1.074428 1.812242 12 C 2.744469 2.721812 3.482388 1.341027 2.108328 13 H 3.274691 2.883665 4.060412 2.089061 3.049461 14 C 3.150457 3.369952 4.010463 2.424544 2.706305 15 H 3.516672 4.005858 4.196795 2.703516 2.554290 16 H 4.075072 4.127899 5.005611 3.356714 3.737259 11 12 13 14 15 11 H 0.000000 12 C 2.109466 0.000000 13 H 2.429235 1.075727 0.000000 14 C 3.406822 1.448510 2.164238 0.000000 15 H 3.767095 2.141984 3.058103 1.079426 0.000000 16 H 4.249699 2.148711 2.446372 1.079653 1.781797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808046 4.0203593 2.4626478 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6883685692 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=4687208. SCF Done: E(RHF) = -231.634825172 A.U. after 11 cycles Convg = 0.3006D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.60D+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= 7.32D-01 1.91D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-05 1.73D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 8.46D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-12 4.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-14 2.41D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004166363 0.032534941 -0.000718182 2 1 0.000133594 0.000092230 -0.000386914 3 1 -0.000410434 0.000443600 0.000279965 4 6 -0.004981644 -0.000815673 -0.001875681 5 1 0.000012277 -0.000482451 0.000012528 6 6 0.009270135 -0.031682500 0.001586173 7 1 0.000063872 0.000926286 -0.000657723 8 1 0.000342282 -0.001554805 0.000075419 9 6 -0.007630768 0.032124441 -0.001472830 10 1 0.000431370 -0.000793154 0.000691994 11 1 -0.000471405 0.001520204 -0.000084301 12 6 -0.004920307 -0.001840088 0.001190340 13 1 -0.000228181 0.000424370 -0.000027427 14 6 0.012539968 -0.030291248 0.001297703 15 1 0.000110648 -0.000026752 0.000403842 16 1 -0.000095046 -0.000579403 -0.000314906 ------------------------------------------------------------------- Cartesian Forces: Max 0.032534941 RMS 0.009579588 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000387( 1) 3 H 1 -0.000489( 2) 2 -0.000184( 16) 4 C 1 0.011615( 3) 2 0.000198( 17) 3 0.000775( 30) 0 5 H 4 0.000087( 4) 1 0.000386( 18) 2 0.000780( 31) 0 6 C 4 -0.008226( 5) 1 -0.031247( 19) 2 -0.000861( 32) 0 7 H 6 -0.000692( 6) 4 0.000108( 20) 1 0.001603( 33) 0 8 H 6 0.000397( 7) 4 -0.001176( 21) 1 0.002545( 34) 0 9 C 6 0.000395( 8) 4 -0.132746( 22) 1 -0.071317( 35) 0 10 H 9 -0.000692( 9) 6 -0.001779( 23) 4 -0.000439( 36) 0 11 H 9 0.000397( 10) 6 0.003137( 24) 4 0.000106( 37) 0 12 C 9 -0.008230( 11) 6 -0.132264( 25) 4 0.002076( 38) 0 13 H 12 0.000087( 12) 9 -0.000063( 26) 6 -0.000849( 39) 0 14 C 12 0.011614( 13) 9 -0.031472( 27) 6 -0.065672( 40) 0 15 H 14 -0.000387( 14) 12 0.000329( 28) 9 -0.000014( 41) 0 16 H 14 -0.000489( 15) 12 0.000634( 29) 9 0.000584( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.132745915 RMS 0.033423726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25711 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401704 -0.543263 0.193045 2 1 0 1.429716 -0.681041 1.264314 3 1 0 2.389842 -0.654075 -0.229866 4 6 0 0.356580 -1.309115 -0.482056 5 1 0 0.507164 -1.534384 -1.523064 6 6 0 -0.870267 -1.393300 0.035183 7 1 0 -1.048591 -1.269773 1.084086 8 1 0 -1.693027 -1.792660 -0.528400 9 6 0 -1.435758 0.774886 -0.194852 10 1 0 -1.392232 0.615203 -1.253087 11 1 0 -2.412705 0.691625 0.244114 12 6 0 -0.408318 1.295248 0.478473 13 1 0 -0.525294 1.529541 1.521804 14 6 0 0.956209 1.175585 -0.029782 15 1 0 1.049385 1.345864 -1.092659 16 1 0 1.693964 1.749214 0.512636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080456 0.000000 3 H 1.080533 1.776272 0.000000 4 C 1.461019 2.143807 2.151008 0.000000 5 H 2.174293 3.057576 2.447812 1.075694 0.000000 6 C 2.430913 2.703331 3.353359 1.334083 2.084551 7 H 2.706606 2.553644 3.732074 2.104484 3.047560 8 H 3.414504 3.768428 4.249156 2.106384 2.428354 9 C 3.152645 3.529849 4.083917 2.763698 3.297244 10 H 3.352524 3.997618 4.118512 2.712164 2.881200 11 H 4.009647 4.205856 5.009993 3.492738 4.074759 12 C 2.595721 2.810985 3.483002 2.879304 3.584839 13 H 3.126570 2.962270 4.041602 3.584847 4.441264 14 C 1.789568 2.312132 2.333023 2.595735 3.126573 15 H 2.312133 3.131823 2.557536 2.811001 2.962276 16 H 2.333025 2.557535 2.609857 3.483014 4.041606 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074266 1.813510 0.000000 9 C 2.252494 2.442583 2.601871 0.000000 10 H 2.442575 3.022185 2.532479 1.071100 0.000000 11 H 2.601860 2.532477 2.699330 1.074266 1.813509 12 C 2.763728 2.712204 3.492771 1.334083 2.104483 13 H 3.297279 2.881249 4.074795 2.084552 3.047559 14 C 3.152682 3.352566 4.009682 2.430908 2.706599 15 H 3.529888 3.997659 4.205894 2.703333 2.553644 16 H 4.083949 4.118549 5.010024 3.353359 3.732073 11 12 13 14 15 11 H 0.000000 12 C 2.106384 0.000000 13 H 2.428357 1.075694 0.000000 14 C 3.414500 1.461018 2.174294 0.000000 15 H 3.768429 2.143809 3.057576 1.080456 0.000000 16 H 4.249156 2.151009 2.447812 1.080533 1.776273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762089 4.0113031 2.4574239 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6425044242 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=4687208. SCF Done: E(RHF) = -231.640976719 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D+01 2.53D+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= 7.16D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-05 1.71D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.01D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-09 7.67D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-14 2.06D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004721235 0.031822102 -0.001176609 2 1 -0.000011524 0.000446261 -0.000402046 3 1 -0.000443585 0.000721067 0.000254172 4 6 -0.003662899 -0.000214405 -0.002009691 5 1 0.000175351 -0.000564844 0.000036695 6 6 0.008764108 -0.032569534 0.001867793 7 1 0.000054502 0.000605991 -0.000653462 8 1 0.000521168 -0.002264731 0.000171041 9 6 -0.008470008 0.032650367 -0.001847601 10 1 0.000264360 -0.000520211 0.000675521 11 1 -0.000659321 0.002227692 -0.000180551 12 6 -0.003507035 -0.001708586 0.001513475 13 1 -0.000126282 0.000577847 -0.000033252 14 6 0.011650349 -0.029965547 0.001656200 15 1 0.000160613 -0.000406320 0.000412383 16 1 0.000011436 -0.000837148 -0.000284066 ------------------------------------------------------------------- Cartesian Forces: Max 0.032650367 RMS 0.009580203 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000402( 1) 3 H 1 -0.000508( 2) 2 -0.000109( 16) 4 C 1 0.010792( 3) 2 0.000376( 17) 3 0.001267( 30) 0 5 H 4 0.000100( 4) 1 0.000153( 18) 2 0.001038( 31) 0 6 C 4 -0.007312( 5) 1 -0.032111( 19) 2 -0.001649( 32) 0 7 H 6 -0.000676( 6) 4 0.000103( 20) 1 0.001034( 33) 0 8 H 6 0.000530( 7) 4 -0.001655( 21) 1 0.003766( 34) 0 9 C 6 0.001896( 8) 4 -0.135651( 22) 1 -0.073837( 35) 0 10 H 9 -0.000676( 9) 6 -0.001157( 23) 4 -0.000252( 36) 0 11 H 9 0.000530( 10) 6 0.004613( 24) 4 0.000078( 37) 0 12 C 9 -0.007316( 11) 6 -0.134231( 25) 4 0.001909( 38) 0 13 H 12 0.000100( 12) 9 0.000255( 26) 6 -0.001022( 39) 0 14 C 12 0.010790( 13) 9 -0.032069( 27) 6 -0.067053( 40) 0 15 H 14 -0.000402( 14) 12 0.000459( 28) 9 -0.000684( 41) 0 16 H 14 -0.000509( 15) 12 0.000869( 29) 9 0.001038( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.135651295 RMS 0.034095824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57133 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398158 -0.521143 0.192060 2 1 0 1.429109 -0.676404 1.261726 3 1 0 2.386557 -0.647127 -0.227979 4 6 0 0.354283 -1.309114 -0.483459 5 1 0 0.509382 -1.539482 -1.522674 6 6 0 -0.864037 -1.416684 0.036382 7 1 0 -1.048501 -1.265796 1.080321 8 1 0 -1.687773 -1.814654 -0.526623 9 6 0 -1.441911 0.798292 -0.196045 10 1 0 -1.390659 0.611674 -1.249208 11 1 0 -2.418927 0.713359 0.242270 12 6 0 -0.410467 1.294054 0.479567 13 1 0 -0.525882 1.535075 1.521527 14 6 0 0.964058 1.154618 -0.028499 15 1 0 1.050840 1.341454 -1.090013 16 1 0 1.694851 1.741621 0.510582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081318 0.000000 3 H 1.081313 1.771097 0.000000 4 C 1.472038 2.145050 2.152588 0.000000 5 H 2.183403 3.056744 2.448739 1.075683 0.000000 6 C 2.437981 2.703331 3.350891 1.328950 2.081349 7 H 2.707333 2.553202 3.727469 2.101211 3.045896 8 H 3.422374 3.769450 4.248820 2.104145 2.428029 9 C 3.155555 3.541551 4.092362 2.783896 3.321547 10 H 3.337368 3.989364 4.110335 2.705665 2.883125 11 H 4.012063 4.216410 5.016446 3.508244 4.094547 12 C 2.578512 2.806870 3.477377 2.879018 3.589431 13 H 3.114072 2.963128 4.037955 3.589439 4.448802 14 C 1.745069 2.287706 2.304252 2.578524 3.114075 15 H 2.287708 3.121781 2.545917 2.806886 2.963134 16 H 2.304253 2.545915 2.594233 3.477387 4.037958 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074195 1.814437 0.000000 9 C 2.300887 2.458524 2.645225 0.000000 10 H 2.458517 3.011423 2.549014 1.070796 0.000000 11 H 2.645214 2.549010 2.741648 1.074195 1.814436 12 C 2.783925 2.705702 3.508275 1.328950 2.101210 13 H 3.321580 2.883171 4.094582 2.081350 3.045896 14 C 3.155588 3.337406 4.012096 2.437976 2.707326 15 H 3.541587 3.989402 4.216447 2.703333 2.553202 16 H 4.092391 4.110369 5.016475 3.350890 3.727467 11 12 13 14 15 11 H 0.000000 12 C 2.104145 0.000000 13 H 2.428032 1.075683 0.000000 14 C 3.422370 1.472037 2.183404 0.000000 15 H 3.769451 2.145052 3.056744 1.081318 0.000000 16 H 4.248821 2.152589 2.448739 1.081313 1.771098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718863 3.9981991 2.4508029 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5791235908 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=4687208. SCF Done: E(RHF) = -231.646984029 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D+01 2.47D+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 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-05 1.80D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-09 7.05D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-14 2.25D-08. Inverted reduced A of dimension 314 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 -0.004927169 0.028516295 -0.001403703 2 1 -0.000143353 0.000690437 -0.000373053 3 1 -0.000437589 0.000900780 0.000220257 4 6 -0.002324400 0.000293719 -0.001950888 5 1 0.000337510 -0.000604853 0.000069496 6 6 0.008112083 -0.031733381 0.001946279 7 1 0.000027669 0.000210721 -0.000614172 8 1 0.000719644 -0.002876536 0.000255447 9 6 -0.008602273 0.031603610 -0.001980369 10 1 0.000049534 -0.000189794 0.000619499 11 1 -0.000783015 0.002859556 -0.000259788 12 6 -0.002098454 -0.001479976 0.001644831 13 1 -0.000002941 0.000694440 -0.000046292 14 6 0.009798074 -0.027211469 0.001740851 15 1 0.000172936 -0.000682565 0.000375111 16 1 0.000101742 -0.000990984 -0.000243506 ------------------------------------------------------------------- Cartesian Forces: Max 0.031733381 RMS 0.008983472 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000373( 1) 3 H 1 -0.000489( 2) 2 -0.000051( 16) 4 C 1 0.009098( 3) 2 0.000449( 17) 3 0.001586( 30) 0 5 H 4 0.000095( 4) 1 -0.000114( 18) 2 0.001232( 31) 0 6 C 4 -0.006139( 5) 1 -0.030614( 19) 2 -0.002236( 32) 0 7 H 6 -0.000620( 6) 4 0.000118( 20) 1 0.000333( 33) 0 8 H 6 0.000611( 7) 4 -0.002124( 21) 1 0.004835( 34) 0 9 C 6 0.004561( 8) 4 -0.126871( 22) 1 -0.069898( 35) 0 10 H 9 -0.000620( 9) 6 -0.000398( 23) 4 0.000000( 36) 0 11 H 9 0.000611( 10) 6 0.005921( 24) 4 0.000100( 37) 0 12 C 9 -0.006142( 11) 6 -0.124470( 25) 4 0.002106( 38) 0 13 H 12 0.000095( 12) 9 0.000581( 26) 6 -0.001124( 39) 0 14 C 12 0.009097( 13) 9 -0.030285( 27) 6 -0.062446( 40) 0 15 H 14 -0.000373( 14) 12 0.000494( 28) 9 -0.001177( 41) 0 16 H 14 -0.000489( 15) 12 0.001013( 29) 9 0.001335( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.126871384 RMS 0.031838811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88551 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394328 -0.500637 0.190946 2 1 0 1.427362 -0.669796 1.259134 3 1 0 2.383075 -0.638618 -0.226188 4 6 0 0.352838 -1.308797 -0.484879 5 1 0 0.513135 -1.545192 -1.521959 6 6 0 -0.857866 -1.440788 0.037697 7 1 0 -1.048620 -1.265227 1.076443 8 1 0 -1.680246 -1.843298 -0.524056 9 6 0 -1.448458 0.822297 -0.197387 10 1 0 -1.390979 0.610989 -1.245360 11 1 0 -2.426411 0.742015 0.239706 12 6 0 -0.411732 1.293010 0.480800 13 1 0 -0.525416 1.541916 1.521105 14 6 0 0.970845 1.134903 -0.027180 15 1 0 1.052300 1.334767 -1.087440 16 1 0 1.696333 1.732575 0.508653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082003 0.000000 3 H 1.081971 1.766505 0.000000 4 C 1.481406 2.145811 2.153584 0.000000 5 H 2.191265 3.055586 2.448995 1.075692 0.000000 6 C 2.445352 2.703443 3.349151 1.325259 2.079200 7 H 2.708634 2.553116 3.723711 2.098501 3.044528 8 H 3.430301 3.770159 4.248595 2.102535 2.428085 9 C 3.159491 3.552201 4.100701 2.805152 3.347737 10 H 3.325149 3.981952 4.104109 2.702741 2.889857 11 H 4.018035 4.228949 5.025372 3.529175 4.120159 12 C 2.561842 2.800121 3.470154 2.878629 3.594693 13 H 3.102702 2.962033 4.033247 3.594700 4.457473 14 C 1.703499 2.262731 2.275824 2.561853 3.102705 15 H 2.262733 3.108915 2.531199 2.800136 2.962039 16 H 2.275825 2.531195 2.575687 3.470162 4.033249 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074192 1.815134 0.000000 9 C 2.350663 2.477957 2.695520 0.000000 10 H 2.477950 3.004691 2.574389 1.070608 0.000000 11 H 2.695509 2.574385 2.797130 1.074192 1.815134 12 C 2.805179 2.702776 3.529205 1.325259 2.098501 13 H 3.347767 2.889899 4.120192 2.079201 3.044528 14 C 3.159522 3.325184 4.018065 2.445347 2.708627 15 H 3.552235 3.981988 4.228984 2.703444 2.553117 16 H 4.100727 4.104140 5.025399 3.349151 3.723709 11 12 13 14 15 11 H 0.000000 12 C 2.102536 0.000000 13 H 2.428088 1.075692 0.000000 14 C 3.430298 1.481405 2.191265 0.000000 15 H 3.770160 2.145812 3.055586 1.082003 0.000000 16 H 4.248595 2.153585 2.448995 1.081971 1.766506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685538 3.9793013 2.4424027 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4868048778 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=4687208. SCF Done: E(RHF) = -231.652558358 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+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= 6.94D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-05 1.85D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 6.98D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.56D-08. Inverted reduced A of dimension 312 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 -0.004744565 0.023409486 -0.001333007 2 1 -0.000239224 0.000770317 -0.000306190 3 1 -0.000396001 0.000927250 0.000191990 4 6 -0.001201507 0.000529642 -0.001753823 5 1 0.000469723 -0.000607512 0.000103765 6 6 0.007526222 -0.029819533 0.001819317 7 1 -0.000008323 -0.000182169 -0.000554258 8 1 0.000920009 -0.003304330 0.000314151 9 6 -0.008167433 0.029649029 -0.001863833 10 1 -0.000169311 0.000134715 0.000541941 11 1 -0.000816739 0.003332054 -0.000306962 12 6 -0.000992588 -0.001118210 0.001602034 13 1 0.000113516 0.000763804 -0.000063350 14 6 0.007420135 -0.022693175 0.001518205 15 1 0.000139127 -0.000797237 0.000299264 16 1 0.000146959 -0.000994133 -0.000209245 ------------------------------------------------------------------- Cartesian Forces: Max 0.029819533 RMS 0.008012811 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000306( 1) 3 H 1 -0.000440( 2) 2 -0.000032( 16) 4 C 1 0.006931( 3) 2 0.000373( 17) 3 0.001636( 30) 0 5 H 4 0.000079( 4) 1 -0.000358( 18) 2 0.001345( 31) 0 6 C 4 -0.004908( 5) 1 -0.027198( 19) 2 -0.002508( 32) 0 7 H 6 -0.000542( 6) 4 0.000147( 20) 1 -0.000362( 33) 0 8 H 6 0.000623( 7) 4 -0.002535( 21) 1 0.005601( 34) 0 9 C 6 0.008372( 8) 4 -0.108378( 22) 1 -0.060487( 35) 0 10 H 9 -0.000542( 9) 6 0.000351( 23) 4 0.000262( 36) 0 11 H 9 0.000623( 10) 6 0.006885( 24) 4 0.000184( 37) 0 12 C 9 -0.004911( 11) 6 -0.105073( 25) 4 0.002697( 38) 0 13 H 12 0.000079( 12) 9 0.000854( 26) 6 -0.001158( 39) 0 14 C 12 0.006930( 13) 9 -0.026617( 27) 6 -0.052934( 40) 0 15 H 14 -0.000306( 14) 12 0.000415( 28) 9 -0.001387( 41) 0 16 H 14 -0.000440( 15) 12 0.001026( 29) 9 0.001384( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.108378025 RMS 0.027177663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19965 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390361 -0.482605 0.189890 2 1 0 1.424598 -0.662325 1.256836 3 1 0 2.379598 -0.629601 -0.224360 4 6 0 0.352140 -1.308382 -0.486274 5 1 0 0.518461 -1.551488 -1.520874 6 6 0 -0.851459 -1.465838 0.039036 7 1 0 -1.049038 -1.268458 1.072485 8 1 0 -1.669977 -1.878791 -0.520857 9 6 0 -1.455271 0.847239 -0.198754 10 1 0 -1.393457 0.613446 -1.241602 11 1 0 -2.434875 0.777993 0.236632 12 6 0 -0.412303 1.292254 0.482107 13 1 0 -0.523845 1.550060 1.520498 14 6 0 0.976289 1.117267 -0.026022 15 1 0 1.053355 1.326838 -1.085260 16 1 0 1.698077 1.723093 0.506705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082498 1.762679 0.000000 4 C 1.488962 2.146156 2.154049 0.000000 5 H 2.197597 3.054074 2.448398 1.075715 0.000000 6 C 2.452602 2.703535 3.347894 1.322646 2.077820 7 H 2.710572 2.553479 3.720953 2.096335 3.043464 8 H 3.438046 3.770460 4.248228 2.101313 2.428255 9 C 3.164987 3.562466 4.109493 2.827738 3.376020 10 H 3.316645 3.976332 4.100718 2.703895 2.901786 11 H 4.027868 4.243921 5.037161 3.555700 4.151808 12 C 2.546589 2.791915 3.462274 2.878445 3.600712 13 H 3.092965 2.959831 4.028081 3.600719 4.467209 14 C 1.666632 2.239118 2.249481 2.546599 3.092967 15 H 2.239121 3.095158 2.515497 2.791929 2.959836 16 H 2.249481 2.515493 2.556188 3.462281 4.028083 6 7 8 9 10 6 C 0.000000 7 H 1.070520 0.000000 8 H 1.074235 1.815712 0.000000 9 C 2.402386 2.501449 2.753378 0.000000 10 H 2.501443 3.002530 2.609058 1.070520 0.000000 11 H 2.753367 2.609053 2.866594 1.074235 1.815711 12 C 2.827763 2.703928 3.555729 1.322645 2.096334 13 H 3.376049 2.901825 4.151839 2.077821 3.043464 14 C 3.165015 3.316677 4.027896 2.452597 2.710566 15 H 3.562498 3.976365 4.243954 2.703537 2.553479 16 H 4.109517 4.100747 5.037186 3.347894 3.720951 11 12 13 14 15 11 H 0.000000 12 C 2.101314 0.000000 13 H 2.428258 1.075715 0.000000 14 C 3.438042 1.488961 2.197598 0.000000 15 H 3.770461 2.146157 3.054074 1.082518 0.000000 16 H 4.248229 2.154051 2.448399 1.082498 1.762680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668989 3.9523733 2.4316369 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3447555250 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=4687208. SCF Done: E(RHF) = -231.657534535 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+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= 6.85D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.84D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-09 7.20D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 3.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.58D-08. Inverted reduced A of dimension 313 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 -0.004215759 0.017396945 -0.000999945 2 1 -0.000294665 0.000694870 -0.000216470 3 1 -0.000329290 0.000800640 0.000177081 4 6 -0.000350826 0.000386940 -0.001486808 5 1 0.000554561 -0.000581260 0.000130213 6 6 0.007034607 -0.027304346 0.001524039 7 1 -0.000040969 -0.000523705 -0.000484450 8 1 0.001100440 -0.003498410 0.000342086 9 6 -0.007373901 0.027214608 -0.001547619 10 1 -0.000358436 0.000416743 0.000456781 11 1 -0.000755095 0.003591071 -0.000318144 12 6 -0.000299769 -0.000561606 0.001441841 13 1 0.000202745 0.000784249 -0.000077752 14 6 0.004921619 -0.017208660 0.001048804 15 1 0.000065554 -0.000756395 0.000200607 16 1 0.000139184 -0.000851685 -0.000190264 ------------------------------------------------------------------- Cartesian Forces: Max 0.027304346 RMS 0.006884265 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000216( 1) 3 H 1 -0.000373( 2) 2 -0.000059( 16) 4 C 1 0.004651( 3) 2 0.000151( 17) 3 0.001418( 30) 0 5 H 4 0.000058( 4) 1 -0.000538( 18) 2 0.001375( 31) 0 6 C 4 -0.003702( 5) 1 -0.022506( 19) 2 -0.002449( 32) 0 7 H 6 -0.000457( 6) 4 0.000170( 20) 1 -0.000966( 33) 0 8 H 6 0.000562( 7) 4 -0.002839( 21) 1 0.005978( 34) 0 9 C 6 0.012896( 8) 4 -0.083411( 22) 1 -0.047389( 35) 0 10 H 9 -0.000457( 9) 6 0.001002( 23) 4 0.000488( 36) 0 11 H 9 0.000562( 10) 6 0.007394( 24) 4 0.000320( 37) 0 12 C 9 -0.003704( 11) 6 -0.079368( 25) 4 0.003528( 38) 0 13 H 12 0.000058( 12) 9 0.001036( 26) 6 -0.001132( 39) 0 14 C 12 0.004650( 13) 9 -0.021749( 27) 6 -0.040318( 40) 0 15 H 14 -0.000216( 14) 12 0.000238( 28) 9 -0.001326( 41) 0 16 H 14 -0.000373( 15) 12 0.000912( 29) 9 0.001180( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.083411413 RMS 0.020973748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51368 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386459 -0.467973 0.189105 2 1 0 1.420944 -0.655230 1.255114 3 1 0 2.376347 -0.621394 -0.222300 4 6 0 0.352123 -1.308229 -0.487612 5 1 0 0.525268 -1.558319 -1.519453 6 6 0 -0.844585 -1.491944 0.040280 7 1 0 -1.049743 -1.275823 1.068485 8 1 0 -1.656638 -1.920675 -0.517286 9 6 0 -1.462222 0.873326 -0.200004 10 1 0 -1.398246 0.619338 -1.237983 11 1 0 -2.443843 0.821049 0.233365 12 6 0 -0.412414 1.292067 0.483437 13 1 0 -0.521228 1.559417 1.519729 14 6 0 0.980131 1.102618 -0.025241 15 1 0 1.053534 1.318810 -1.083779 16 1 0 1.699643 1.714432 0.504528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082899 1.759742 0.000000 4 C 1.494599 2.146131 2.153977 0.000000 5 H 2.202198 3.052216 2.446820 1.075741 0.000000 6 C 2.459314 2.703430 3.346821 1.320807 2.076937 7 H 2.713118 2.554263 3.719206 2.094687 3.042677 8 H 3.445254 3.770181 4.247366 2.100261 2.428241 9 C 3.172613 3.573023 4.119380 2.851973 3.406458 10 H 3.312613 3.973397 4.101046 2.709680 2.919130 11 H 4.041627 4.261449 5.051980 3.587626 4.189198 12 C 2.533834 2.783641 3.454936 2.879061 3.607702 13 H 3.085473 2.957485 4.023251 3.607708 4.477953 14 C 1.636399 2.218931 2.227211 2.533843 3.085475 15 H 2.218933 3.082571 2.501274 2.783653 2.957491 16 H 2.227211 2.501270 2.538167 3.454943 4.023252 6 7 8 9 10 6 C 0.000000 7 H 1.070515 0.000000 8 H 1.074300 1.816267 0.000000 9 C 2.456362 2.529435 2.818671 0.000000 10 H 2.529429 3.005475 2.652892 1.070515 0.000000 11 H 2.818660 2.652887 2.949613 1.074300 1.816266 12 C 2.851996 2.709710 3.587653 1.320807 2.094687 13 H 3.406485 2.919167 4.189228 2.076938 3.042677 14 C 3.172638 3.312642 4.041653 2.459309 2.713112 15 H 3.573052 3.973428 4.261480 2.703431 2.554264 16 H 4.119402 4.101072 5.052003 3.346821 3.719205 11 12 13 14 15 11 H 0.000000 12 C 2.100261 0.000000 13 H 2.428243 1.075741 0.000000 14 C 3.445250 1.494598 2.202198 0.000000 15 H 3.770182 2.146132 3.052216 1.082880 0.000000 16 H 4.247368 2.153978 2.446821 1.082899 1.759742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674869 3.9152956 2.4178754 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1260644806 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=4687208. SCF Done: E(RHF) = -231.661866576 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+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= 6.78D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 7.38D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 2.44D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003491157 0.011548918 -0.000529129 2 1 -0.000317462 0.000523554 -0.000123858 3 1 -0.000252802 0.000577244 0.000177412 4 6 0.000255863 -0.000140097 -0.001211664 5 1 0.000586746 -0.000536489 0.000140812 6 6 0.006583679 -0.024535716 0.001116976 7 1 -0.000058372 -0.000786526 -0.000411245 8 1 0.001233844 -0.003448515 0.000340473 9 6 -0.006433623 0.024577030 -0.001106646 10 1 -0.000494846 0.000638285 0.000372931 11 1 -0.000616045 0.003614259 -0.000297671 12 6 -0.000006594 0.000206725 0.001228963 13 1 0.000254009 0.000761874 -0.000082580 14 6 0.002690628 -0.011764431 0.000473714 15 1 -0.000027410 -0.000616121 0.000099977 16 1 0.000093542 -0.000619994 -0.000188463 ------------------------------------------------------------------- Cartesian Forces: Max 0.024577030 RMS 0.005808836 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000124( 1) 3 H 1 -0.000303( 2) 2 -0.000122( 16) 4 C 1 0.002610( 3) 2 -0.000167( 17) 3 0.001034( 30) 0 5 H 4 0.000043( 4) 1 -0.000636( 18) 2 0.001332( 31) 0 6 C 4 -0.002599( 5) 1 -0.017495( 19) 2 -0.002122( 32) 0 7 H 6 -0.000373( 6) 4 0.000167( 20) 1 -0.001428( 33) 0 8 H 6 0.000443( 7) 4 -0.002993( 21) 1 0.005942( 34) 0 9 C 6 0.017234( 8) 4 -0.056801( 22) 1 -0.033284( 35) 0 10 H 9 -0.000373( 9) 6 0.001507( 23) 4 0.000642( 36) 0 11 H 9 0.000443( 10) 6 0.007409( 24) 4 0.000476( 37) 0 12 C 9 -0.002600( 11) 6 -0.052257( 25) 4 0.004354( 38) 0 13 H 12 0.000043( 12) 9 0.001111( 26) 6 -0.001062( 39) 0 14 C 12 0.002610( 13) 9 -0.016654( 27) 6 -0.027194( 40) 0 15 H 14 -0.000124( 14) 12 0.000015( 28) 9 -0.001089( 41) 0 16 H 14 -0.000303( 15) 12 0.000725( 29) 9 0.000814( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.056801125 RMS 0.014514874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82761 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382806 -0.457292 0.188758 2 1 0 1.416529 -0.649512 1.254153 3 1 0 2.373508 -0.615120 -0.219785 4 6 0 0.352750 -1.308811 -0.488870 5 1 0 0.533264 -1.565570 -1.517831 6 6 0 -0.837162 -1.518916 0.041292 7 1 0 -1.050579 -1.287396 1.064517 8 1 0 -1.640356 -1.967348 -0.513712 9 6 0 -1.469163 0.900428 -0.200983 10 1 0 -1.405240 0.628813 -1.234557 11 1 0 -2.452671 0.869722 0.230308 12 6 0 -0.412329 1.292840 0.484744 13 1 0 -0.517775 1.569738 1.518901 14 6 0 0.982273 1.091531 -0.024999 15 1 0 1.052472 1.311622 -1.083197 16 1 0 1.700657 1.707668 0.501886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083193 1.757693 0.000000 4 C 1.498426 2.145794 2.153388 0.000000 5 H 2.205096 3.050118 2.444336 1.075766 0.000000 6 C 2.465168 2.702965 3.345656 1.319510 2.076322 7 H 2.716136 2.555285 3.718301 2.093514 3.042115 8 H 3.451557 3.769163 4.245706 2.099228 2.427819 9 C 3.182614 3.584265 4.130782 2.878017 3.438743 10 H 3.313405 3.973685 4.105614 2.720471 2.941659 11 H 4.058766 4.281009 5.069452 3.624032 4.231128 12 C 2.524496 2.776588 3.449284 2.881294 3.615932 13 H 3.080640 2.955790 4.019471 3.615937 4.489609 14 C 1.613993 2.203642 2.210460 2.524504 3.080641 15 H 2.203644 3.072749 2.490572 2.776599 2.955794 16 H 2.210460 2.490569 2.523664 3.449289 4.019472 6 7 8 9 10 6 C 0.000000 7 H 1.070578 0.000000 8 H 1.074356 1.816860 0.000000 9 C 2.512240 2.561889 2.889853 0.000000 10 H 2.561883 3.013864 2.704616 1.070578 0.000000 11 H 2.889843 2.704611 3.043417 1.074356 1.816859 12 C 2.878039 2.720499 3.624057 1.319510 2.093514 13 H 3.438767 2.941693 4.231156 2.076322 3.042115 14 C 3.182637 3.313431 4.058789 2.465163 2.716129 15 H 3.584291 3.973713 4.281037 2.702966 2.555286 16 H 4.130801 4.105638 5.069472 3.345656 3.718300 11 12 13 14 15 11 H 0.000000 12 C 2.099229 0.000000 13 H 2.427822 1.075766 0.000000 14 C 3.451553 1.498425 2.205097 0.000000 15 H 3.769164 2.145795 3.050118 1.083122 0.000000 16 H 4.245708 2.153389 2.444337 1.083193 1.757693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706195 3.8673581 2.4008325 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8112215758 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=4687208. SCF Done: E(RHF) = -231.665609304 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+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= 6.69D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-05 1.62D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.49D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 2.22D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002789946 0.006868787 -0.000076900 2 1 -0.000320912 0.000338518 -0.000047593 3 1 -0.000183668 0.000346294 0.000189701 4 6 0.000676384 -0.000919757 -0.000970670 5 1 0.000574454 -0.000484359 0.000132976 6 6 0.006119262 -0.021775691 0.000669389 7 1 -0.000054599 -0.000958908 -0.000339985 8 1 0.001293572 -0.003195792 0.000312737 9 6 -0.005514426 0.021938805 -0.000627548 10 1 -0.000568300 0.000791955 0.000296851 11 1 -0.000442494 0.003424108 -0.000253789 12 6 -0.000003304 0.001100023 0.001017283 13 1 0.000268428 0.000710332 -0.000074603 14 6 0.001018904 -0.007344417 -0.000045699 15 1 -0.000112722 -0.000454881 0.000017565 16 1 0.000039368 -0.000385017 -0.000199716 ------------------------------------------------------------------- Cartesian Forces: Max 0.021938805 RMS 0.004930048 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000048( 1) 3 H 1 -0.000245( 2) 2 -0.000202( 16) 4 C 1 0.001081( 3) 2 -0.000504( 17) 3 0.000642( 30) 0 5 H 4 0.000038( 4) 1 -0.000657( 18) 2 0.001237( 31) 0 6 C 4 -0.001706( 5) 1 -0.013228( 19) 2 -0.001644( 32) 0 7 H 6 -0.000297( 6) 4 0.000129( 20) 1 -0.001729( 33) 0 8 H 6 0.000302( 7) 4 -0.002978( 21) 1 0.005551( 34) 0 9 C 6 0.020338( 8) 4 -0.033839( 22) 1 -0.021060( 35) 0 10 H 9 -0.000297( 9) 6 0.001846( 23) 4 0.000707( 36) 0 11 H 9 0.000302( 10) 6 0.006984( 24) 4 0.000613( 37) 0 12 C 9 -0.001707( 11) 6 -0.029072( 25) 4 0.004990( 38) 0 13 H 12 0.000038( 12) 9 0.001094( 26) 6 -0.000967( 39) 0 14 C 12 0.001081( 13) 9 -0.012384( 27) 6 -0.016249( 40) 0 15 H 14 -0.000048( 14) 12 -0.000190( 28) 9 -0.000813( 41) 0 16 H 14 -0.000245( 15) 12 0.000544( 29) 9 0.000429( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033839141 RMS 0.009229620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14152 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379437 -0.450263 0.188899 2 1 0 1.411449 -0.645490 1.253964 3 1 0 2.371136 -0.611111 -0.216621 4 6 0 0.353981 -1.310544 -0.490040 5 1 0 0.542042 -1.573083 -1.516212 6 6 0 -0.829259 -1.546331 0.041944 7 1 0 -1.051278 -1.302806 1.060666 8 1 0 -1.621816 -2.016344 -0.510530 9 6 0 -1.475960 0.928141 -0.201557 10 1 0 -1.414012 0.641685 -1.231362 11 1 0 -2.460770 0.921520 0.227848 12 6 0 -0.412287 1.294914 0.486002 13 1 0 -0.513782 1.580674 1.518166 14 6 0 0.982904 1.083767 -0.025329 15 1 0 1.050095 1.305599 -1.083525 16 1 0 1.701025 1.703122 0.498583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756360 0.000000 4 C 1.500867 2.145247 2.152412 0.000000 5 H 2.206662 3.047979 2.441293 1.075789 0.000000 6 C 2.470082 2.702089 3.344252 1.318583 2.075820 7 H 2.719409 2.556258 3.717905 2.092726 3.041713 8 H 3.456780 3.767410 4.243197 2.098177 2.426964 9 C 3.194643 3.596107 4.143630 2.905790 3.472286 10 H 3.318561 3.977046 4.114188 2.736157 2.968582 11 H 4.078050 4.301455 5.088597 3.663372 4.275706 12 C 2.518768 2.771453 3.445875 2.885869 3.625605 13 H 3.078301 2.955017 4.016984 3.625610 4.502044 14 C 1.598868 2.193302 2.199180 2.518775 3.078302 15 H 2.193303 3.066134 2.484039 2.771462 2.955020 16 H 2.199180 2.484036 2.513214 3.445880 4.016984 6 7 8 9 10 6 C 0.000000 7 H 1.070697 0.000000 8 H 1.074376 1.817500 0.000000 9 C 2.569149 2.598209 2.964242 0.000000 10 H 2.598203 3.027542 2.761865 1.070697 0.000000 11 H 2.964233 2.761861 3.143261 1.074376 1.817499 12 C 2.905810 2.736184 3.663396 1.318582 2.092726 13 H 3.472308 2.968614 4.275732 2.075821 3.041713 14 C 3.194664 3.318586 4.078072 2.470078 2.719404 15 H 3.596131 3.977072 4.301480 2.702091 2.556259 16 H 4.143647 4.114209 5.088616 3.344252 3.717905 11 12 13 14 15 11 H 0.000000 12 C 2.098177 0.000000 13 H 2.426966 1.075789 0.000000 14 C 3.456777 1.500866 2.206663 0.000000 15 H 3.767411 2.145248 3.047978 1.083283 0.000000 16 H 4.243199 2.152413 2.441293 1.083413 1.756360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762577 3.8100932 2.3808575 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4029109917 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=4687208. SCF Done: E(RHF) = -231.668862475 A.U. after 10 cycles Convg = 0.9558D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.34D+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= 6.61D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-09 7.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.02D-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 -0.002274889 0.003777027 0.000260632 2 1 -0.000316991 0.000200163 0.000003789 3 1 -0.000132947 0.000177361 0.000207644 4 6 0.000967537 -0.001721742 -0.000778775 5 1 0.000536308 -0.000432934 0.000112145 6 6 0.005630661 -0.019193956 0.000253032 7 1 -0.000033343 -0.001045131 -0.000276943 8 1 0.001270465 -0.002826653 0.000263870 9 6 -0.004700782 0.019444097 -0.000188667 10 1 -0.000584903 0.000879406 0.000234136 11 1 -0.000284700 0.003091094 -0.000195602 12 6 -0.000128396 0.001946540 0.000836867 13 1 0.000258654 0.000646072 -0.000057095 14 6 -0.000036034 -0.004397318 -0.000420608 15 1 -0.000171663 -0.000331270 -0.000037625 16 1 0.000001023 -0.000212756 -0.000216799 ------------------------------------------------------------------- Cartesian Forces: Max 0.019444097 RMS 0.004261132 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000004( 1) 3 H 1 -0.000205( 2) 2 -0.000277( 16) 4 C 1 0.000127( 3) 2 -0.000795( 17) 3 0.000364( 30) 0 5 H 4 0.000043( 4) 1 -0.000629( 18) 2 0.001119( 31) 0 6 C 4 -0.001093( 5) 1 -0.010318( 19) 2 -0.001128( 32) 0 7 H 6 -0.000234( 6) 4 0.000063( 20) 1 -0.001877( 33) 0 8 H 6 0.000181( 7) 4 -0.002821( 21) 1 0.004939( 34) 0 9 C 6 0.021677( 8) 4 -0.017582( 22) 1 -0.012317( 35) 0 10 H 9 -0.000234( 9) 6 0.002027( 23) 4 0.000695( 36) 0 11 H 9 0.000181( 10) 6 0.006273( 24) 4 0.000704( 37) 0 12 C 9 -0.001094( 11) 6 -0.012840( 25) 4 0.005439( 38) 0 13 H 12 0.000043( 12) 9 0.001023( 26) 6 -0.000864( 39) 0 14 C 12 0.000127( 13) 9 -0.009521( 27) 6 -0.008844( 40) 0 15 H 14 0.000004( 14) 12 -0.000331( 28) 9 -0.000600( 41) 0 16 H 14 -0.000206( 15) 12 0.000426( 29) 9 0.000139( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021677023 RMS 0.005955606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45556 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376216 -0.445922 0.189484 2 1 0 1.405723 -0.642797 1.254437 3 1 0 2.369136 -0.608865 -0.212669 4 6 0 0.355777 -1.313614 -0.491127 5 1 0 0.551285 -1.580722 -1.514753 6 6 0 -0.820996 -1.573826 0.042156 7 1 0 -1.051578 -1.321384 1.056971 8 1 0 -1.601918 -2.065440 -0.508037 9 6 0 -1.482543 0.956088 -0.201654 10 1 0 -1.424000 0.657505 -1.228379 11 1 0 -2.467844 0.974057 0.226244 12 6 0 -0.412417 1.298431 0.487204 13 1 0 -0.509474 1.591947 1.517645 14 6 0 0.982379 1.078420 -0.026174 15 1 0 1.046586 1.300429 -1.084637 16 1 0 1.700937 1.700316 0.494487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083590 1.755482 0.000000 4 C 1.502470 2.144615 2.151238 0.000000 5 H 2.207421 3.046010 2.438137 1.075816 0.000000 6 C 2.474190 2.700873 3.342608 1.317913 2.075371 7 H 2.722710 2.556912 3.717654 2.092203 3.041412 8 H 3.461020 3.765120 4.240062 2.097164 2.425842 9 C 3.207978 3.608145 4.157479 2.935091 3.506578 10 H 3.327025 3.982774 4.125923 2.756167 2.998903 11 H 4.098108 4.321564 5.108293 3.704172 4.321238 12 C 2.516071 2.768148 3.444508 2.893101 3.636767 13 H 3.077783 2.954884 4.015464 3.636771 4.515138 14 C 1.589099 2.186726 2.191987 2.516077 3.077783 15 H 2.186728 3.062086 2.480900 2.768157 2.954886 16 H 2.191987 2.480898 2.505768 3.444512 4.015464 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818170 0.000000 9 C 2.626319 2.637564 3.039367 0.000000 10 H 2.637558 3.045902 2.822229 1.070861 0.000000 11 H 3.039359 2.822227 3.244616 1.074354 1.818170 12 C 2.935109 2.756191 3.704193 1.317913 2.092202 13 H 3.506598 2.998932 4.321261 2.075372 3.041412 14 C 3.207997 3.327047 4.098127 2.474187 2.722706 15 H 3.608167 3.982798 4.321587 2.700875 2.556914 16 H 4.157494 4.125942 5.108309 3.342609 3.717654 11 12 13 14 15 11 H 0.000000 12 C 2.097164 0.000000 13 H 2.425844 1.075816 0.000000 14 C 3.461017 1.502470 2.207421 0.000000 15 H 3.765122 2.144616 3.046010 1.083400 0.000000 16 H 4.240064 2.151239 2.438137 1.083590 1.755482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841850 3.7463564 2.3587263 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9233953352 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=4687208. SCF Done: E(RHF) = -231.671714147 A.U. after 10 cycles Convg = 0.8826D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+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= 6.52D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-03 2.28D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 7.40D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.86D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971786 0.002014368 0.000481851 2 1 -0.000312509 0.000121696 0.000034706 3 1 -0.000101317 0.000084403 0.000225955 4 6 0.001164980 -0.002349701 -0.000628807 5 1 0.000490309 -0.000384083 0.000087815 6 6 0.005140310 -0.016857904 -0.000088849 7 1 -0.000004587 -0.001063423 -0.000226374 8 1 0.001183998 -0.002429028 0.000203144 9 6 -0.004001461 0.017163960 0.000167696 10 1 -0.000562841 0.000911311 0.000187089 11 1 -0.000168574 0.002701422 -0.000132829 12 6 -0.000252562 0.002594163 0.000691963 13 1 0.000240415 0.000580006 -0.000037217 14 6 -0.000625649 -0.002711394 -0.000661665 15 1 -0.000202924 -0.000259973 -0.000070396 16 1 -0.000015801 -0.000115822 -0.000234080 ------------------------------------------------------------------- Cartesian Forces: Max 0.017163960 RMS 0.003737124 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000035( 1) 3 H 1 -0.000184( 2) 2 -0.000337( 16) 4 C 1 -0.000386( 3) 2 -0.001019( 17) 3 0.000223( 30) 0 5 H 4 0.000052( 4) 1 -0.000584( 18) 2 0.000998( 31) 0 6 C 4 -0.000746( 5) 1 -0.008686( 19) 2 -0.000642( 32) 0 7 H 6 -0.000187( 6) 4 -0.000009( 20) 1 -0.001904( 33) 0 8 H 6 0.000100( 7) 4 -0.002582( 21) 1 0.004253( 34) 0 9 C 6 0.021473( 8) 4 -0.007744( 22) 1 -0.006827( 35) 0 10 H 9 -0.000187( 9) 6 0.002078( 23) 4 0.000636( 36) 0 11 H 9 0.000100( 10) 6 0.005454( 24) 4 0.000746( 37) 0 12 C 9 -0.000747( 11) 6 -0.003189( 25) 4 0.005834( 38) 0 13 H 12 0.000052( 12) 9 0.000934( 26) 6 -0.000764( 39) 0 14 C 12 -0.000386( 13) 9 -0.007953( 27) 6 -0.004578( 40) 0 15 H 14 0.000035( 14) 12 -0.000408( 28) 9 -0.000478( 41) 0 16 H 14 -0.000184( 15) 12 0.000377( 29) 9 -0.000029( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021473143 RMS 0.004476023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372942 -0.443274 0.190463 2 1 0 1.399284 -0.640829 1.255467 3 1 0 2.367360 -0.607615 -0.207823 4 6 0 0.358095 -1.317963 -0.492138 5 1 0 0.560859 -1.588364 -1.513521 6 6 0 -0.812458 -1.601210 0.041903 7 1 0 -1.051324 -1.342457 1.053414 8 1 0 -1.581381 -2.113309 -0.506404 9 6 0 -1.488896 0.984058 -0.201249 10 1 0 -1.434738 0.675768 -1.225548 11 1 0 -2.473868 1.025819 0.225616 12 6 0 -0.412725 1.303318 0.488354 13 1 0 -0.504911 1.603379 1.517393 14 6 0 0.981016 1.074529 -0.027473 15 1 0 1.042177 1.295550 -1.086418 16 1 0 1.700659 1.698515 0.489498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083746 1.754848 0.000000 4 C 1.503642 2.143994 2.150017 0.000000 5 H 2.207775 3.044351 2.435192 1.075850 0.000000 6 C 2.477672 2.699421 3.340783 1.317430 2.074972 7 H 2.725854 2.557066 3.717272 2.091840 3.041178 8 H 3.464486 3.762546 4.236604 2.096270 2.424675 9 C 3.221930 3.619926 4.171831 2.965686 3.541314 10 H 3.337725 3.990056 4.139901 2.779767 3.031770 11 H 4.117939 4.340463 5.127715 3.745464 4.366706 12 C 2.515539 2.766143 3.444590 2.902869 3.649274 13 H 3.078290 2.954832 4.014325 3.649278 4.528745 14 C 1.582665 2.182507 2.187255 2.515544 3.078290 15 H 2.182508 3.059659 2.479934 2.766151 2.954834 16 H 2.187255 2.479932 2.499797 3.444594 4.014325 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818848 0.000000 9 C 2.683337 2.679239 3.113737 0.000000 10 H 2.679233 3.068210 2.884029 1.071058 0.000000 11 H 3.113730 2.884028 3.344625 1.074304 1.818847 12 C 2.965702 2.779790 3.745483 1.317430 2.091839 13 H 3.541333 3.031797 4.366728 2.074973 3.041178 14 C 3.221946 3.337745 4.117956 2.477669 2.725850 15 H 3.619944 3.990077 4.340483 2.699423 2.557068 16 H 4.171844 4.139918 5.127730 3.340784 3.717272 11 12 13 14 15 11 H 0.000000 12 C 2.096270 0.000000 13 H 2.424676 1.075850 0.000000 14 C 3.464484 1.503641 2.207775 0.000000 15 H 3.762548 2.143994 3.044351 1.083492 0.000000 16 H 4.236606 2.150018 2.435192 1.083746 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942315 3.6788871 2.3352491 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3999872747 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=4687208. SCF Done: E(RHF) = -231.674225250 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.32D+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= 6.42D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 7.22D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.74D-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 -0.001816413 0.001081806 0.000630676 2 1 -0.000309963 0.000086370 0.000053679 3 1 -0.000083536 0.000043690 0.000242645 4 6 0.001284414 -0.002723771 -0.000506894 5 1 0.000445614 -0.000335875 0.000066558 6 6 0.004670579 -0.014771159 -0.000347700 7 1 0.000022757 -0.001036651 -0.000188090 8 1 0.001066956 -0.002056973 0.000141311 9 6 -0.003397985 0.015112973 0.000435816 10 1 -0.000521122 0.000903048 0.000153589 11 1 -0.000091549 0.002318628 -0.000073771 12 6 -0.000320767 0.002981994 0.000573593 13 1 0.000223370 0.000515251 -0.000020238 14 6 -0.000937777 -0.001820788 -0.000821348 15 1 -0.000215893 -0.000227433 -0.000090090 16 1 -0.000018685 -0.000071111 -0.000249735 ------------------------------------------------------------------- Cartesian Forces: Max 0.015112973 RMS 0.003299708 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000054( 1) 3 H 1 -0.000174( 2) 2 -0.000383( 16) 4 C 1 -0.000634( 3) 2 -0.001189( 17) 3 0.000174( 30) 0 5 H 4 0.000057( 4) 1 -0.000542( 18) 2 0.000881( 31) 0 6 C 4 -0.000598( 5) 1 -0.007907( 19) 2 -0.000206( 32) 0 7 H 6 -0.000154( 6) 4 -0.000072( 20) 1 -0.001852( 33) 0 8 H 6 0.000054( 7) 4 -0.002316( 21) 1 0.003595( 34) 0 9 C 6 0.020289( 8) 4 -0.002387( 22) 1 -0.003513( 35) 0 10 H 9 -0.000154( 9) 6 0.002041( 23) 4 0.000559( 36) 0 11 H 9 0.000054( 10) 6 0.004656( 24) 4 0.000755( 37) 0 12 C 9 -0.000599( 11) 6 0.001909( 25) 4 0.006287( 38) 0 13 H 12 0.000057( 12) 9 0.000849( 26) 6 -0.000666( 39) 0 14 C 12 -0.000634( 13) 9 -0.007237( 27) 6 -0.002314( 40) 0 15 H 14 0.000054( 14) 12 -0.000441( 28) 9 -0.000422( 41) 0 16 H 14 -0.000174( 15) 12 0.000372( 29) 9 -0.000111( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.020289114 RMS 0.003926717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08398 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369452 -0.441633 0.191828 2 1 0 1.392010 -0.639087 1.257019 3 1 0 2.365677 -0.606806 -0.201964 4 6 0 0.360888 -1.323385 -0.493073 5 1 0 0.570733 -1.595850 -1.512520 6 6 0 -0.803692 -1.628397 0.041187 7 1 0 -1.050470 -1.365506 1.049959 8 1 0 -1.560624 -2.159385 -0.505715 9 6 0 -1.495014 1.011956 -0.200350 10 1 0 -1.445933 0.696044 -1.222809 11 1 0 -2.478933 1.076105 0.226013 12 6 0 -0.413151 1.309374 0.489454 13 1 0 -0.500045 1.614818 1.517411 14 6 0 0.979015 1.071414 -0.029219 15 1 0 1.037006 1.290470 -1.088832 16 1 0 1.700372 1.697178 0.483502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083890 1.754337 0.000000 4 C 1.504585 2.143431 2.148815 0.000000 5 H 2.207933 3.043063 2.432609 1.075892 0.000000 6 C 2.480656 2.697793 3.338813 1.317085 2.074634 7 H 2.728727 2.556613 3.716584 2.091567 3.040995 8 H 3.467360 3.759865 4.233037 2.095535 2.423615 9 C 3.236030 3.631085 4.186326 2.997312 3.576276 10 H 3.349910 3.998254 4.155467 2.806280 3.066537 11 H 4.136999 4.357643 5.146416 3.786716 4.411610 12 C 2.516402 2.764827 3.445532 2.914775 3.662820 13 H 3.079152 2.954279 4.013007 3.662825 4.542624 14 C 1.578168 2.179630 2.183826 2.516407 3.079152 15 H 2.179631 3.058142 2.480234 2.764833 2.954279 16 H 2.183825 2.480232 2.494160 3.445535 4.013006 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819511 0.000000 9 C 2.740023 2.722722 3.186684 0.000000 10 H 2.722716 3.093840 2.946328 1.071276 0.000000 11 H 3.186678 2.946328 3.441963 1.074242 1.819511 12 C 2.997326 2.806301 3.786732 1.317085 2.091567 13 H 3.576294 3.066563 4.411629 2.074635 3.040995 14 C 3.236044 3.349927 4.137013 2.480654 2.728724 15 H 3.631101 3.998273 4.357661 2.697795 2.556615 16 H 4.186338 4.155483 5.146428 3.338814 3.716584 11 12 13 14 15 11 H 0.000000 12 C 2.095535 0.000000 13 H 2.423616 1.075892 0.000000 14 C 3.467358 1.504584 2.207934 0.000000 15 H 3.759867 2.143432 3.043063 1.083572 0.000000 16 H 4.233039 2.148816 2.432609 1.083890 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063157 3.6097281 2.3110805 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8554831420 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=4687208. SCF Done: E(RHF) = -231.676439218 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.32D+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 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 9.95D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.97D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.76D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001732379 0.000588985 0.000746030 2 1 -0.000309568 0.000074207 0.000066593 3 1 -0.000073958 0.000027738 0.000257918 4 6 0.001334922 -0.002858659 -0.000402429 5 1 0.000403887 -0.000286345 0.000050173 6 6 0.004231077 -0.012917222 -0.000533028 7 1 0.000044376 -0.000984401 -0.000159324 8 1 0.000944684 -0.001731214 0.000085405 9 6 -0.002875114 0.013281299 0.000626921 10 1 -0.000472846 0.000869534 0.000129663 11 1 -0.000041311 0.001973542 -0.000022855 12 6 -0.000331183 0.003127660 0.000471905 13 1 0.000210154 0.000450994 -0.000007659 14 6 -0.001096343 -0.001347885 -0.000941867 15 1 -0.000219948 -0.000216244 -0.000103257 16 1 -0.000016451 -0.000051989 -0.000264188 ------------------------------------------------------------------- Cartesian Forces: Max 0.013281299 RMS 0.002918237 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000067( 1) 3 H 1 -0.000172( 2) 2 -0.000419( 16) 4 C 1 -0.000736( 3) 2 -0.001323( 17) 3 0.000166( 30) 0 5 H 4 0.000058( 4) 1 -0.000506( 18) 2 0.000765( 31) 0 6 C 4 -0.000579( 5) 1 -0.007582( 19) 2 0.000179( 32) 0 7 H 6 -0.000130( 6) 4 -0.000119( 20) 1 -0.001756( 33) 0 8 H 6 0.000028( 7) 4 -0.002060( 21) 1 0.003012( 34) 0 9 C 6 0.018618( 8) 4 0.000319( 22) 1 -0.001420( 35) 0 10 H 9 -0.000130( 9) 6 0.001950( 23) 4 0.000482( 36) 0 11 H 9 0.000028( 10) 6 0.003942( 24) 4 0.000743( 37) 0 12 C 9 -0.000580( 11) 6 0.004340( 25) 4 0.006826( 38) 0 13 H 12 0.000058( 12) 9 0.000770( 26) 6 -0.000569( 39) 0 14 C 12 -0.000736( 13) 9 -0.006967( 27) 6 -0.001097( 40) 0 15 H 14 0.000067( 14) 12 -0.000454( 28) 9 -0.000403( 41) 0 16 H 14 -0.000172( 15) 12 0.000385( 29) 9 -0.000152( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018618433 RMS 0.003664855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39827 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365648 -0.440602 0.193617 2 1 0 1.383750 -0.637254 1.259114 3 1 0 2.364008 -0.606180 -0.194944 4 6 0 0.364098 -1.329617 -0.493923 5 1 0 0.580881 -1.602966 -1.511729 6 6 0 -0.794724 -1.655349 0.040025 7 1 0 -1.049038 -1.390185 1.046571 8 1 0 -1.539847 -2.203518 -0.506015 9 6 0 -1.500900 1.039736 -0.198974 10 1 0 -1.457435 0.718023 -1.220118 11 1 0 -2.483139 1.124684 0.227461 12 6 0 -0.413613 1.316343 0.490494 13 1 0 -0.494786 1.626064 1.517688 14 6 0 0.976497 1.068687 -0.031445 15 1 0 1.031105 1.284838 -1.091908 16 1 0 1.700155 1.696046 0.476352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753898 0.000000 4 C 1.505377 2.142941 2.147648 0.000000 5 H 2.207974 3.042165 2.430441 1.075938 0.000000 6 C 2.483225 2.696005 3.336698 1.316841 2.074361 7 H 2.731290 2.555492 3.715496 2.091350 3.040857 8 H 3.469763 3.757164 4.229461 2.094959 2.422728 9 C 3.250019 3.641363 4.200782 3.029693 3.611233 10 H 3.363161 4.006956 4.172280 2.835166 3.102702 11 H 4.155048 4.372821 5.164218 3.827629 4.455679 12 C 2.518087 2.763663 3.446897 2.928312 3.676993 13 H 3.079852 2.952688 4.011075 3.676997 4.556430 14 C 1.574816 2.177529 2.181078 2.518090 3.079850 15 H 2.177530 3.057140 2.481355 2.763668 2.952687 16 H 2.181077 2.481354 2.488289 3.446900 4.011074 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820144 0.000000 9 C 2.796299 2.767684 3.257989 0.000000 10 H 2.767678 3.122371 3.008677 1.071505 0.000000 11 H 3.257984 3.008679 3.536201 1.074177 1.820144 12 C 3.029706 2.835186 3.827643 1.316841 2.091349 13 H 3.611250 3.102726 4.455696 2.074361 3.040857 14 C 3.250031 3.363177 4.155061 2.483223 2.731288 15 H 3.641377 4.006974 4.372836 2.696007 2.555494 16 H 4.200792 4.172294 5.164229 3.336699 3.715497 11 12 13 14 15 11 H 0.000000 12 C 2.094960 0.000000 13 H 2.422729 1.075938 0.000000 14 C 3.469762 1.505377 2.207975 0.000000 15 H 3.757166 2.142942 3.042165 1.083644 0.000000 16 H 4.229462 2.147648 2.430441 1.084029 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203684 3.5402711 2.2866963 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3059028085 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=4687208. SCF Done: E(RHF) = -231.678390883 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.32D+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= 6.24D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.76D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001668320 0.000316958 0.000847029 2 1 -0.000310363 0.000072576 0.000075978 3 1 -0.000068726 0.000020025 0.000272105 4 6 0.001326896 -0.002809970 -0.000309125 5 1 0.000364045 -0.000235066 0.000037957 6 6 0.003823363 -0.011276953 -0.000658727 7 1 0.000059718 -0.000920410 -0.000137156 8 1 0.000829781 -0.001453785 0.000037997 9 6 -0.002423762 0.011652649 0.000755643 10 1 -0.000424954 0.000822494 0.000111873 11 1 -0.000007738 0.001674290 0.000018920 12 6 -0.000301786 0.003084730 0.000380084 13 1 0.000199962 0.000386301 0.000001092 14 6 -0.001163904 -0.001076737 -0.001043113 15 1 -0.000220233 -0.000214895 -0.000112717 16 1 -0.000013980 -0.000042209 -0.000277839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011652649 RMS 0.002578985 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000076( 1) 3 H 1 -0.000173( 2) 2 -0.000450( 16) 4 C 1 -0.000755( 3) 2 -0.001431( 17) 3 0.000171( 30) 0 5 H 4 0.000055( 4) 1 -0.000475( 18) 2 0.000650( 31) 0 6 C 4 -0.000633( 5) 1 -0.007454( 19) 2 0.000516( 32) 0 7 H 6 -0.000112( 6) 4 -0.000151( 20) 1 -0.001640( 33) 0 8 H 6 0.000015( 7) 4 -0.001827( 21) 1 0.002512( 34) 0 9 C 6 0.016771( 8) 4 0.001546( 22) 1 0.000018( 35) 0 10 H 9 -0.000112( 9) 6 0.001833( 23) 4 0.000412( 36) 0 11 H 9 0.000015( 10) 6 0.003325( 24) 4 0.000720( 37) 0 12 C 9 -0.000633( 11) 6 0.005306( 25) 4 0.007415( 38) 0 13 H 12 0.000055( 12) 9 0.000697( 26) 6 -0.000469( 39) 0 14 C 12 -0.000755( 13) 9 -0.006889( 27) 6 -0.000387( 40) 0 15 H 14 0.000076( 14) 12 -0.000457( 28) 9 -0.000401( 41) 0 16 H 14 -0.000173( 15) 12 0.000403( 29) 9 -0.000178( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016771457 RMS 0.003463946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71257 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361490 -0.439963 0.195889 2 1 0 1.374354 -0.635132 1.261804 3 1 0 2.362315 -0.605680 -0.186600 4 6 0 0.367655 -1.336398 -0.494672 5 1 0 0.591248 -1.609447 -1.511137 6 6 0 -0.785571 -1.682050 0.038439 7 1 0 -1.047070 -1.416298 1.043236 8 1 0 -1.519130 -2.245733 -0.507338 9 6 0 -1.506555 1.067375 -0.197147 10 1 0 -1.469185 0.741514 -1.217460 11 1 0 -2.486572 1.171535 0.229980 12 6 0 -0.414037 1.323964 0.491459 13 1 0 -0.489048 1.636864 1.518210 14 6 0 0.973542 1.066140 -0.034210 15 1 0 1.024451 1.278411 -1.095709 16 1 0 1.700025 1.695057 0.467881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753513 0.000000 4 C 1.506047 2.142528 2.146514 0.000000 5 H 2.207918 3.041668 2.428708 1.075988 0.000000 6 C 2.485446 2.694055 3.334426 1.316667 2.074147 7 H 2.733567 2.553681 3.713960 2.091170 3.040759 8 H 3.471787 3.754484 4.225903 2.094518 2.422017 9 C 3.263776 3.650576 4.215137 3.062566 3.645920 10 H 3.377302 4.015921 4.190226 2.866029 3.139849 11 H 4.172011 4.385825 5.181095 3.868005 4.498703 12 C 2.520179 2.762215 3.448394 2.942962 3.691327 13 H 3.079974 2.949573 4.008199 3.691331 4.569740 14 C 1.572195 2.175920 2.178737 2.520181 3.079972 15 H 2.175921 3.056460 2.483176 2.762219 2.949572 16 H 2.178737 2.483174 2.482008 3.448396 4.008197 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074114 1.820736 0.000000 9 C 2.852132 2.813949 3.327621 0.000000 10 H 2.813943 3.153582 3.070897 1.071738 0.000000 11 H 3.327618 3.070901 3.627299 1.074114 1.820736 12 C 3.062578 2.866047 3.868018 1.316667 2.091170 13 H 3.645935 3.139871 4.498719 2.074148 3.040759 14 C 3.263786 3.377316 4.172022 2.485444 2.733565 15 H 3.650589 4.015936 4.385838 2.694057 2.553684 16 H 4.215146 4.190238 5.181103 3.334427 3.713962 11 12 13 14 15 11 H 0.000000 12 C 2.094518 0.000000 13 H 2.422018 1.075988 0.000000 14 C 3.471786 1.506047 2.207919 0.000000 15 H 3.754485 2.142528 3.041668 1.083712 0.000000 16 H 4.225905 2.146515 2.428707 1.084163 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362808 3.4714572 2.2624324 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7617252547 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=4687208. SCF Done: E(RHF) = -231.680110238 A.U. after 10 cycles Convg = 0.6667D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.32D+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= 6.16D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 8.65D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 6.32D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.77D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.77D-08. Inverted reduced A of dimension 314 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 -0.001600124 0.000160612 0.000937826 2 1 -0.000310896 0.000075281 0.000082343 3 1 -0.000065911 0.000013950 0.000284749 4 6 0.001272988 -0.002638096 -0.000223508 5 1 0.000325073 -0.000183058 0.000028851 6 6 0.003447049 -0.009831089 -0.000737500 7 1 0.000070006 -0.000853058 -0.000119488 8 1 0.000726369 -0.001219645 -0.000000904 9 6 -0.002036297 0.010209704 0.000835188 10 1 -0.000380301 0.000769872 0.000098008 11 1 0.000015217 0.001418563 0.000052250 12 6 -0.000251361 0.002911946 0.000294230 13 1 0.000191279 0.000321516 0.000006899 14 6 -0.001171607 -0.000904114 -0.001129727 15 1 -0.000218521 -0.000217278 -0.000119000 16 1 -0.000012963 -0.000035105 -0.000290217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209704 RMS 0.002275520 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000082( 1) 3 H 1 -0.000175( 2) 2 -0.000476( 16) 4 C 1 -0.000724( 3) 2 -0.001516( 17) 3 0.000175( 30) 0 5 H 4 0.000048( 4) 1 -0.000447( 18) 2 0.000536( 31) 0 6 C 4 -0.000723( 5) 1 -0.007386( 19) 2 0.000806( 32) 0 7 H 6 -0.000098( 6) 4 -0.000171( 20) 1 -0.001519( 33) 0 8 H 6 0.000007( 7) 4 -0.001620( 21) 1 0.002089( 34) 0 9 C 6 0.014916( 8) 4 0.001947( 22) 1 0.001076( 35) 0 10 H 9 -0.000098( 9) 6 0.001707( 23) 4 0.000352( 36) 0 11 H 9 0.000007( 10) 6 0.002799( 24) 4 0.000692( 37) 0 12 C 9 -0.000723( 11) 6 0.005464( 25) 4 0.007995( 38) 0 13 H 12 0.000048( 12) 9 0.000626( 26) 6 -0.000370( 39) 0 14 C 12 -0.000724( 13) 9 -0.006868( 27) 6 0.000068( 40) 0 15 H 14 0.000082( 14) 12 -0.000455( 28) 9 -0.000406( 41) 0 16 H 14 -0.000175( 15) 12 0.000418( 29) 9 -0.000199( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014915914 RMS 0.003275481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02688 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356973 -0.439586 0.198711 2 1 0 1.363696 -0.632590 1.265141 3 1 0 2.360580 -0.605340 -0.176776 4 6 0 0.371489 -1.343490 -0.495296 5 1 0 0.601743 -1.615012 -1.510738 6 6 0 -0.776249 -1.708490 0.036455 7 1 0 -1.044601 -1.443752 1.039959 8 1 0 -1.498508 -2.286095 -0.509716 9 6 0 -1.511988 1.094859 -0.194893 10 1 0 -1.481166 0.766418 -1.214842 11 1 0 -2.489300 1.216697 0.233598 12 6 0 -0.414363 1.331997 0.492327 13 1 0 -0.482769 1.646927 1.518973 14 6 0 0.970219 1.063660 -0.037575 15 1 0 1.017006 1.271015 -1.100299 16 1 0 1.699970 1.694236 0.457933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753181 0.000000 4 C 1.506608 2.142193 2.145415 0.000000 5 H 2.207763 3.041583 2.427427 1.076041 0.000000 6 C 2.487384 2.691950 3.331982 1.316543 2.073983 7 H 2.735619 2.551193 3.711959 2.091022 3.040697 8 H 3.473505 3.751854 4.222362 2.094182 2.421456 9 C 3.277253 3.658598 4.229396 3.095686 3.680042 10 H 3.392287 4.025019 4.209313 2.898584 3.177621 11 H 4.187877 4.396536 5.197073 3.907680 4.540467 12 C 2.522369 2.760134 3.449823 2.958241 3.705348 13 H 3.079169 2.944498 4.004112 3.705352 4.582092 14 C 1.570082 2.174662 2.176704 2.522371 3.079167 15 H 2.174663 3.056012 2.485718 2.760137 2.944496 16 H 2.176704 2.485717 2.475341 3.449825 4.004110 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821281 0.000000 9 C 2.907507 2.861443 3.395606 0.000000 10 H 2.861437 3.187408 3.132944 1.071970 0.000000 11 H 3.395604 3.132949 3.715338 1.074052 1.821281 12 C 3.095696 2.898600 3.907690 1.316543 2.091022 13 H 3.680056 3.177642 4.540481 2.073983 3.040697 14 C 3.277262 3.392300 4.187885 2.487383 2.735617 15 H 3.658609 4.025033 4.396547 2.691952 2.551196 16 H 4.229403 4.209323 5.197080 3.331983 3.711961 11 12 13 14 15 11 H 0.000000 12 C 2.094182 0.000000 13 H 2.421457 1.076041 0.000000 14 C 3.473504 1.506608 2.207763 0.000000 15 H 3.751855 2.142194 3.041583 1.083775 0.000000 16 H 4.222364 2.145415 2.427426 1.084293 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539066 3.4039414 2.2385308 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2298422346 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=4687208. SCF Done: E(RHF) = -231.681623910 A.U. after 10 cycles Convg = 0.6463D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.32D+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= 6.07D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-10 5.94D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.77D-08. Inverted reduced A of dimension 313 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 -0.001520734 0.000070392 0.001015161 2 1 -0.000309728 0.000079416 0.000085338 3 1 -0.000064842 0.000008019 0.000294784 4 6 0.001186227 -0.002393888 -0.000144204 5 1 0.000286696 -0.000132234 0.000022236 6 6 0.003102015 -0.008560213 -0.000779377 7 1 0.000076847 -0.000786757 -0.000105147 8 1 0.000634875 -0.001022455 -0.000032046 9 6 -0.001704441 0.008935233 0.000876151 10 1 -0.000339556 0.000716329 0.000086961 11 1 0.000030983 0.001201054 0.000078148 12 6 -0.000193892 0.002659903 0.000212904 13 1 0.000182836 0.000258137 0.000010273 14 6 -0.001138506 -0.000783680 -0.001199277 15 1 -0.000215073 -0.000220169 -0.000121675 16 1 -0.000013707 -0.000029085 -0.000300229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935233 RMS 0.002004186 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000085( 1) 3 H 1 -0.000178( 2) 2 -0.000495( 16) 4 C 1 -0.000662( 3) 2 -0.001575( 17) 3 0.000176( 30) 0 5 H 4 0.000040( 4) 1 -0.000418( 18) 2 0.000425( 31) 0 6 C 4 -0.000826( 5) 1 -0.007306( 19) 2 0.001050( 32) 0 7 H 6 -0.000087( 6) 4 -0.000184( 20) 1 -0.001400( 33) 0 8 H 6 0.000003( 7) 4 -0.001438( 21) 1 0.001732( 34) 0 9 C 6 0.013138( 8) 4 0.001879( 22) 1 0.001871( 35) 0 10 H 9 -0.000087( 9) 6 0.001581( 23) 4 0.000299( 36) 0 11 H 9 0.000003( 10) 6 0.002354( 24) 4 0.000661( 37) 0 12 C 9 -0.000826( 11) 6 0.005172( 25) 4 0.008499( 38) 0 13 H 12 0.000040( 12) 9 0.000557( 26) 6 -0.000274( 39) 0 14 C 12 -0.000662( 13) 9 -0.006835( 27) 6 0.000374( 40) 0 15 H 14 0.000085( 14) 12 -0.000448( 28) 9 -0.000411( 41) 0 16 H 14 -0.000178( 15) 12 0.000429( 29) 9 -0.000217( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013138354 RMS 0.003093893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34119 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352107 -0.439382 0.202135 2 1 0 1.351692 -0.629538 1.269159 3 1 0 2.358793 -0.605212 -0.165357 4 6 0 0.375528 -1.350684 -0.495771 5 1 0 0.612250 -1.619393 -1.510533 6 6 0 -0.766772 -1.734661 0.034099 7 1 0 -1.041651 -1.472508 1.036758 8 1 0 -1.477997 -2.324674 -0.513173 9 6 0 -1.517202 1.122174 -0.192242 10 1 0 -1.493373 0.792692 -1.212282 11 1 0 -2.491374 1.260222 0.238331 12 6 0 -0.414544 1.340225 0.493068 13 1 0 -0.475915 1.655963 1.519969 14 6 0 0.966588 1.061177 -0.041587 15 1 0 1.008749 1.262528 -1.105720 16 1 0 1.699970 1.693629 0.446389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752906 0.000000 4 C 1.507067 2.141944 2.144351 0.000000 5 H 2.207498 3.041919 2.426618 1.076096 0.000000 6 C 2.489104 2.689714 3.329353 1.316453 2.073855 7 H 2.737522 2.548077 3.709488 2.090905 3.040667 8 H 3.474979 3.749310 4.218824 2.093922 2.421008 9 C 3.290430 3.665343 4.243574 3.128831 3.713306 10 H 3.408128 4.034189 4.229583 2.932617 3.215704 11 H 4.202655 4.404878 5.212190 3.946500 4.580741 12 C 2.524421 2.757150 3.451036 2.973719 3.718610 13 H 3.077145 2.937102 3.998601 3.718614 4.593038 14 C 1.568343 2.173678 2.174949 2.524422 3.077143 15 H 2.173678 3.055745 2.489047 2.757152 2.937099 16 H 2.174949 2.489047 2.468390 3.451037 3.998599 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821777 0.000000 9 C 2.962412 2.910149 3.461978 0.000000 10 H 2.910142 3.223875 3.194833 1.072198 0.000000 11 H 3.461977 3.194839 3.800417 1.073993 1.821777 12 C 3.128840 2.932632 3.946509 1.316453 2.090905 13 H 3.713319 3.215724 4.580753 2.073855 3.040667 14 C 3.290437 3.408139 4.202662 2.489103 2.737521 15 H 3.665352 4.034201 4.404887 2.689716 2.548080 16 H 4.243580 4.229591 5.212196 3.329355 3.709490 11 12 13 14 15 11 H 0.000000 12 C 2.093923 0.000000 13 H 2.421008 1.076096 0.000000 14 C 3.474979 1.507067 2.207498 0.000000 15 H 3.749312 2.141944 3.041918 1.083836 0.000000 16 H 4.218826 2.144351 2.426617 1.084419 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730896 3.3381891 2.2151720 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7150157718 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=4687208. SCF Done: E(RHF) = -231.682955812 A.U. after 10 cycles Convg = 0.6122D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.32D+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 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.48D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-10 5.54D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-15 1.73D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001430694 0.000020524 0.001073244 2 1 -0.000305698 0.000083400 0.000084436 3 1 -0.000065387 0.000002547 0.000300979 4 6 0.001078245 -0.002116261 -0.000071669 5 1 0.000249181 -0.000084836 0.000017937 6 6 0.002788205 -0.007445382 -0.000791780 7 1 0.000081603 -0.000723321 -0.000093636 8 1 0.000554601 -0.000856527 -0.000056036 9 6 -0.001419759 0.007812539 0.000886535 10 1 -0.000302392 0.000664131 0.000078351 11 1 0.000041716 0.001016467 0.000097323 12 6 -0.000138846 0.002368096 0.000136709 13 1 0.000173723 0.000198235 0.000011345 14 6 -0.001078650 -0.000693573 -0.001246986 15 1 -0.000209747 -0.000221640 -0.000120125 16 1 -0.000016101 -0.000024401 -0.000306627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812539 RMS 0.001762296 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000084( 1) 3 H 1 -0.000181( 2) 2 -0.000506( 16) 4 C 1 -0.000586( 3) 2 -0.001606( 17) 3 0.000174( 30) 0 5 H 4 0.000030( 4) 1 -0.000389( 18) 2 0.000321( 31) 0 6 C 4 -0.000927( 5) 1 -0.007176( 19) 2 0.001243( 32) 0 7 H 6 -0.000078( 6) 4 -0.000192( 20) 1 -0.001286( 33) 0 8 H 6 0.000001( 7) 4 -0.001277( 21) 1 0.001433( 34) 0 9 C 6 0.011484( 8) 4 0.001558( 22) 1 0.002453( 35) 0 10 H 9 -0.000078( 9) 6 0.001459( 23) 4 0.000253( 36) 0 11 H 9 0.000001( 10) 6 0.001977( 24) 4 0.000627( 37) 0 12 C 9 -0.000927( 11) 6 0.004638( 25) 4 0.008865( 38) 0 13 H 12 0.000030( 12) 9 0.000490( 26) 6 -0.000185( 39) 0 14 C 12 -0.000586( 13) 9 -0.006752( 27) 6 0.000577( 40) 0 15 H 14 0.000084( 14) 12 -0.000437( 28) 9 -0.000413( 41) 0 16 H 14 -0.000181( 15) 12 0.000432( 29) 9 -0.000231( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011483980 RMS 0.002918556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65550 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346912 -0.439284 0.206188 2 1 0 1.338311 -0.625922 1.273857 3 1 0 2.356935 -0.605338 -0.152293 4 6 0 0.379701 -1.357809 -0.496070 5 1 0 0.622639 -1.622371 -1.510515 6 6 0 -0.757151 -1.760555 0.031408 7 1 0 -1.038220 -1.502536 1.033660 8 1 0 -1.457606 -2.361540 -0.517704 9 6 0 -1.522197 1.149310 -0.189230 10 1 0 -1.505788 0.820311 -1.209805 11 1 0 -2.492835 1.302166 0.244174 12 6 0 -0.414554 1.348466 0.493656 13 1 0 -0.468488 1.663719 1.521186 14 6 0 0.962703 1.058644 -0.046269 15 1 0 0.999680 1.252891 -1.111973 16 1 0 1.699993 1.693263 0.433199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084541 1.752690 0.000000 4 C 1.507432 2.141783 2.143327 0.000000 5 H 2.207110 3.042668 2.426295 1.076155 0.000000 6 C 2.490660 2.687384 3.326530 1.316385 2.073751 7 H 2.739355 2.544415 3.706552 2.090818 3.040664 8 H 3.476263 3.746893 4.215268 2.093714 2.420632 9 C 3.303297 3.670774 4.257677 3.161805 3.745441 10 H 3.424838 4.043398 4.251050 2.967944 3.253817 11 H 4.216367 4.410833 5.226473 3.984331 4.619310 12 C 2.526154 2.753082 3.451920 2.989034 3.730730 13 H 3.073682 2.927141 3.991511 3.730735 4.602191 14 C 1.566889 2.172919 2.173467 2.526155 3.073679 15 H 2.172919 3.055618 2.493219 2.753084 2.927137 16 H 2.173467 2.493219 2.461288 3.451921 3.991509 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822224 0.000000 9 C 3.016834 2.960064 3.526773 0.000000 10 H 2.960057 3.263031 3.256609 1.072419 0.000000 11 H 3.526773 3.256615 3.882640 1.073938 1.822224 12 C 3.161813 2.967958 3.984338 1.316385 2.090818 13 H 3.745453 3.253836 4.619322 2.073751 3.040664 14 C 3.303304 3.424847 4.216372 2.490659 2.739354 15 H 3.670781 4.043409 4.410841 2.687386 2.544418 16 H 4.257682 4.251058 5.226478 3.326532 3.706554 11 12 13 14 15 11 H 0.000000 12 C 2.093714 0.000000 13 H 2.420633 1.076155 0.000000 14 C 3.476262 1.507432 2.207111 0.000000 15 H 3.746895 2.141784 3.042667 1.083893 0.000000 16 H 4.215270 2.143327 2.426294 1.084541 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936898 3.2745192 2.1924889 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2206049085 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=4687208. SCF Done: E(RHF) = -231.684127389 A.U. after 10 cycles Convg = 0.5586D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.32D+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= 5.93D-01 1.67D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 5.13D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.68D-08. Inverted reduced A of dimension 312 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 -0.001332807 -0.000004370 0.001106261 2 1 -0.000297965 0.000086191 0.000079322 3 1 -0.000067468 -0.000001804 0.000302213 4 6 0.000958510 -0.001833682 -0.000007584 5 1 0.000213032 -0.000042982 0.000015960 6 6 0.002504982 -0.006468811 -0.000780081 7 1 0.000085210 -0.000663064 -0.000084783 8 1 0.000484629 -0.000717121 -0.000073170 9 6 -0.001174628 0.006825710 0.000872197 10 1 -0.000268138 0.000614026 0.000072118 11 1 0.000048952 0.000860229 0.000110114 12 6 -0.000092501 0.002065850 0.000067549 13 1 0.000163319 0.000143897 0.000010099 14 6 -0.001002851 -0.000622066 -0.001267982 15 1 -0.000202383 -0.000220378 -0.000113966 16 1 -0.000019892 -0.000021623 -0.000308267 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825710 RMS 0.001547387 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000079( 1) 3 H 1 -0.000184( 2) 2 -0.000507( 16) 4 C 1 -0.000507( 3) 2 -0.001605( 17) 3 0.000170( 30) 0 5 H 4 0.000019( 4) 1 -0.000358( 18) 2 0.000228( 31) 0 6 C 4 -0.001013( 5) 1 -0.006970( 19) 2 0.001382( 32) 0 7 H 6 -0.000072( 6) 4 -0.000197( 20) 1 -0.001179( 33) 0 8 H 6 0.000000( 7) 4 -0.001134( 21) 1 0.001184( 34) 0 9 C 6 0.009976( 8) 4 0.001126( 22) 1 0.002844( 35) 0 10 H 9 -0.000072( 9) 6 0.001343( 23) 4 0.000212( 36) 0 11 H 9 0.000000( 10) 6 0.001661( 24) 4 0.000591( 37) 0 12 C 9 -0.001013( 11) 6 0.003998( 25) 4 0.009043( 38) 0 13 H 12 0.000019( 12) 9 0.000424( 26) 6 -0.000107( 39) 0 14 C 12 -0.000507( 13) 9 -0.006593( 27) 6 0.000699( 40) 0 15 H 14 0.000079( 14) 12 -0.000421( 28) 9 -0.000410( 41) 0 16 H 14 -0.000184( 15) 12 0.000428( 29) 9 -0.000237( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009976257 RMS 0.002745698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96981 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341410 -0.439245 0.210861 2 1 0 1.323593 -0.621731 1.279189 3 1 0 2.354979 -0.605730 -0.137627 4 6 0 0.383941 -1.364736 -0.496178 5 1 0 0.632781 -1.623818 -1.510673 6 6 0 -0.747390 -1.786164 0.028426 7 1 0 -1.034291 -1.533785 1.030689 8 1 0 -1.437334 -2.396779 -0.523262 9 6 0 -1.526967 1.176257 -0.185904 10 1 0 -1.518367 0.849242 -1.207434 11 1 0 -2.493720 1.342605 0.251073 12 6 0 -0.414382 1.356575 0.494070 13 1 0 -0.460532 1.670018 1.522597 14 6 0 0.958605 1.056030 -0.051606 15 1 0 0.989832 1.242112 -1.119006 16 1 0 1.700007 1.693134 0.418398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752535 0.000000 4 C 1.507709 2.141712 2.142344 0.000000 5 H 2.206592 3.043802 2.426463 1.076218 0.000000 6 C 2.492100 2.685011 3.323506 1.316329 2.073658 7 H 2.741184 2.540317 3.703160 2.090761 3.040683 8 H 3.477398 3.744642 4.211675 2.093535 2.420295 9 C 3.315849 3.674908 4.271687 3.194446 3.776234 10 H 3.442395 4.052628 4.273668 3.004390 3.291719 11 H 4.229046 4.414467 5.239940 4.021071 4.656009 12 C 2.527446 2.747848 3.452397 3.003905 3.741429 13 H 3.068654 2.914526 3.982772 3.741433 4.609275 14 C 1.565655 2.172352 2.172258 2.527447 3.068651 15 H 2.172352 3.055593 2.498250 2.747849 2.914523 16 H 2.172257 2.498249 2.454165 3.452397 3.982769 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822626 0.000000 9 C 3.070768 3.011172 3.590047 0.000000 10 H 3.011166 3.304897 3.318330 1.072631 0.000000 11 H 3.590047 3.318336 3.962139 1.073887 1.822626 12 C 3.194453 3.004402 4.021077 1.316329 2.090761 13 H 3.776245 3.291736 4.656020 2.073658 3.040683 14 C 3.315855 3.442403 4.229051 2.492100 2.741184 15 H 3.674915 4.052637 4.414473 2.685013 2.540320 16 H 4.271691 4.273674 5.239944 3.323507 3.703162 11 12 13 14 15 11 H 0.000000 12 C 2.093535 0.000000 13 H 2.420295 1.076218 0.000000 14 C 3.477397 1.507709 2.206592 0.000000 15 H 3.744643 2.141712 3.043801 1.083948 0.000000 16 H 4.211676 2.142344 2.426462 1.084657 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156011 3.2131146 2.1705666 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7487429014 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=4687208. SCF Done: E(RHF) = -231.685157636 A.U. after 10 cycles Convg = 0.4773D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.32D+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= 5.86D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 8.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 4.72D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-15 1.62D-08. Inverted reduced A of dimension 312 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 -0.001229932 -0.000014452 0.001109689 2 1 -0.000285985 0.000087037 0.000070116 3 1 -0.000070813 -0.000004541 0.000297609 4 6 0.000834269 -0.001565995 0.000045993 5 1 0.000178779 -0.000008327 0.000016231 6 6 0.002250813 -0.005614072 -0.000748272 7 1 0.000088200 -0.000605585 -0.000078415 8 1 0.000423994 -0.000600259 -0.000083619 9 6 -0.000962693 0.005959611 0.000837462 10 1 -0.000236118 0.000565934 0.000068174 11 1 0.000053825 0.000728407 0.000116702 12 6 -0.000058792 0.001773895 0.000007707 13 1 0.000151244 0.000096818 0.000006621 14 6 -0.000919204 -0.000561936 -0.001258498 15 1 -0.000192871 -0.000215457 -0.000103271 16 1 -0.000024715 -0.000021077 -0.000304228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959611 RMS 0.001356884 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000070( 1) 3 H 1 -0.000185( 2) 2 -0.000495( 16) 4 C 1 -0.000434( 3) 2 -0.001569( 17) 3 0.000164( 30) 0 5 H 4 0.000008( 4) 1 -0.000324( 18) 2 0.000148( 31) 0 6 C 4 -0.001077( 5) 1 -0.006674( 19) 2 0.001460( 32) 0 7 H 6 -0.000068( 6) 4 -0.000201( 20) 1 -0.001076( 33) 0 8 H 6 -0.000002( 7) 4 -0.001006( 21) 1 0.000978( 34) 0 9 C 6 0.008626( 8) 4 0.000681( 22) 1 0.003056( 35) 0 10 H 9 -0.000068( 9) 6 0.001233( 23) 4 0.000174( 36) 0 11 H 9 -0.000002( 10) 6 0.001395( 24) 4 0.000553( 37) 0 12 C 9 -0.001077( 11) 6 0.003343( 25) 4 0.008993( 38) 0 13 H 12 0.000008( 12) 9 0.000362( 26) 6 -0.000042( 39) 0 14 C 12 -0.000434( 13) 9 -0.006343( 27) 6 0.000755( 40) 0 15 H 14 0.000070( 14) 12 -0.000399( 28) 9 -0.000400( 41) 0 16 H 14 -0.000185( 15) 12 0.000415( 29) 9 -0.000236( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008993021 RMS 0.002568251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28413 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335631 -0.439227 0.216098 2 1 0 1.307654 -0.617003 1.285055 3 1 0 2.352887 -0.606369 -0.121504 4 6 0 0.388187 -1.371381 -0.496088 5 1 0 0.642554 -1.623708 -1.510985 6 6 0 -0.737486 -1.811488 0.025214 7 1 0 -1.029829 -1.566171 1.027872 8 1 0 -1.417166 -2.430514 -0.529739 9 6 0 -1.531502 1.203021 -0.182320 10 1 0 -1.531036 0.879428 -1.205185 11 1 0 -2.494064 1.381657 0.258923 12 6 0 -0.414040 1.364451 0.494297 13 1 0 -0.452137 1.674780 1.524167 14 6 0 0.954331 1.053316 -0.057540 15 1 0 0.979273 1.230278 -1.126707 16 1 0 1.699968 1.693201 0.402127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141723 2.141402 0.000000 5 H 2.205939 3.045267 2.427113 1.076284 0.000000 6 C 2.493461 2.682646 3.320278 1.316279 2.073567 7 H 2.743060 2.535920 3.699331 2.090733 3.040718 8 H 3.478418 3.742585 4.208024 2.093369 2.419964 9 C 3.328087 3.677836 4.285565 3.226640 3.805557 10 H 3.460733 4.061866 4.297303 3.041772 3.329218 11 H 4.240756 4.415953 5.252609 4.056677 4.690753 12 C 2.528240 2.741476 3.452423 3.018147 3.750552 13 H 3.062055 2.899363 3.972408 3.750556 4.614164 14 C 1.564593 2.171949 2.171313 2.528241 3.062052 15 H 2.171949 3.055630 2.504100 2.741477 2.899359 16 H 2.171313 2.504100 2.447144 3.452424 3.972406 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.124227 3.063440 3.651897 0.000000 10 H 3.063435 3.349434 3.380076 1.072831 0.000000 11 H 3.651898 3.380082 4.039102 1.073840 1.822984 12 C 3.226646 3.041783 4.056683 1.316279 2.090733 13 H 3.805567 3.329234 4.690762 2.073567 3.040718 14 C 3.328092 3.460740 4.240760 2.493461 2.743060 15 H 3.677842 4.061875 4.415959 2.682648 2.535923 16 H 4.285568 4.297309 5.252612 3.320279 3.699333 11 12 13 14 15 11 H 0.000000 12 C 2.093369 0.000000 13 H 2.419964 1.076284 0.000000 14 C 3.478417 1.507903 2.205939 0.000000 15 H 3.742587 2.141723 3.045266 1.084000 0.000000 16 H 4.208025 2.141403 2.427112 1.084768 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387611 3.1540218 2.1494366 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3002561895 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=4687208. SCF Done: E(RHF) = -231.686062981 A.U. after 9 cycles Convg = 0.8028D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.32D+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= 5.80D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 4.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.55D-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 -0.001124338 -0.000016749 0.001081126 2 1 -0.000269532 0.000085435 0.000057486 3 1 -0.000074863 -0.000005482 0.000286629 4 6 0.000710752 -0.001325720 0.000087400 5 1 0.000146856 0.000018141 0.000018414 6 6 0.002023288 -0.004865963 -0.000699544 7 1 0.000090780 -0.000550260 -0.000074138 8 1 0.000371660 -0.000502517 -0.000087673 9 6 -0.000778858 0.005199759 0.000785708 10 1 -0.000205793 0.000519431 0.000066174 11 1 0.000057114 0.000617508 0.000117361 12 6 -0.000039687 0.001505630 -0.000040927 13 1 0.000137335 0.000058059 0.000001265 14 6 -0.000833465 -0.000508309 -0.001216690 15 1 -0.000181183 -0.000206306 -0.000088693 16 1 -0.000030067 -0.000022657 -0.000293898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199759 RMS 0.001188009 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000057( 1) 3 H 1 -0.000184( 2) 2 -0.000472( 16) 4 C 1 -0.000374( 3) 2 -0.001496( 17) 3 0.000156( 30) 0 5 H 4 -0.000004( 4) 1 -0.000288( 18) 2 0.000084( 31) 0 6 C 4 -0.001112( 5) 1 -0.006280( 19) 2 0.001476( 32) 0 7 H 6 -0.000066( 6) 4 -0.000203( 20) 1 -0.000977( 33) 0 8 H 6 -0.000005( 7) 4 -0.000890( 21) 1 0.000809( 34) 0 9 C 6 0.007433( 8) 4 0.000290( 22) 1 0.003102( 35) 0 10 H 9 -0.000066( 9) 6 0.001126( 23) 4 0.000138( 36) 0 11 H 9 -0.000005( 10) 6 0.001174( 24) 4 0.000510( 37) 0 12 C 9 -0.001112( 11) 6 0.002733( 25) 4 0.008697( 38) 0 13 H 12 -0.000004( 12) 9 0.000303( 26) 6 0.000007( 39) 0 14 C 12 -0.000374( 13) 9 -0.005995( 27) 6 0.000757( 40) 0 15 H 14 0.000057( 14) 12 -0.000373( 28) 9 -0.000382( 41) 0 16 H 14 -0.000184( 15) 12 0.000394( 29) 9 -0.000227( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008697032 RMS 0.002378235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59843 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329603 -0.439211 0.221801 2 1 0 1.290685 -0.611827 1.291308 3 1 0 2.350614 -0.607202 -0.104178 4 6 0 0.392381 -1.377714 -0.495808 5 1 0 0.651846 -1.622133 -1.511423 6 6 0 -0.727425 -1.836543 0.021846 7 1 0 -1.024787 -1.599574 1.025234 8 1 0 -1.397075 -2.462914 -0.536967 9 6 0 -1.535788 1.229626 -0.178552 10 1 0 -1.543690 0.910790 -1.203074 11 1 0 -2.493904 1.419488 0.267554 12 6 0 -0.413562 1.372037 0.494341 13 1 0 -0.443441 1.678027 1.525850 14 6 0 0.949904 1.050496 -0.063966 15 1 0 0.968104 1.217556 -1.134908 16 1 0 1.699833 1.693389 0.384634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752385 0.000000 4 C 1.508024 2.141802 2.140500 0.000000 5 H 2.205158 3.046987 2.428217 1.076353 0.000000 6 C 2.494772 2.680342 3.316849 1.316229 2.073469 7 H 2.745013 2.531372 3.695092 2.090731 3.040761 8 H 3.479350 3.740744 4.204301 2.093205 2.419618 9 C 3.340025 3.679727 4.299255 3.258330 3.833381 10 H 3.479739 4.071116 4.321745 3.079910 3.366178 11 H 4.251595 4.415589 5.264505 4.091174 4.723553 12 C 2.528541 2.734105 3.451996 3.031677 3.758089 13 H 3.054002 2.881950 3.960556 3.758092 4.616897 14 C 1.563669 2.171686 2.170615 2.528542 3.053999 15 H 2.171686 3.055688 2.510674 2.734106 2.881946 16 H 2.170615 2.510674 2.440322 3.451997 3.960554 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.177263 3.116824 3.712486 0.000000 10 H 3.116818 3.396548 3.441958 1.073017 0.000000 11 H 3.712487 3.441964 4.113798 1.073798 1.823301 12 C 3.258335 3.079921 4.091178 1.316229 2.090731 13 H 3.833391 3.366192 4.723561 2.073469 3.040761 14 C 3.340029 3.479746 4.251598 2.494772 2.745013 15 H 3.679732 4.071123 4.415593 2.680343 2.531375 16 H 4.299258 4.321750 5.264507 3.316851 3.695094 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 H 2.419618 1.076353 0.000000 14 C 3.479350 1.508024 2.205158 0.000000 15 H 3.740745 2.141802 3.046986 1.084047 0.000000 16 H 4.204302 2.140500 2.428216 1.084871 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631551 3.0971524 2.1290726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8745509690 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=4687208. SCF Done: E(RHF) = -231.686857257 A.U. after 9 cycles Convg = 0.6164D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.32D+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= 5.74D-01 1.62D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 7.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.48D-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 -0.001017706 -0.000016186 0.001020883 2 1 -0.000248738 0.000081158 0.000042624 3 1 -0.000078783 -0.000004761 0.000269183 4 6 0.000591369 -0.001119086 0.000115816 5 1 0.000117508 0.000036268 0.000021856 6 6 0.001819443 -0.004210315 -0.000636722 7 1 0.000092997 -0.000496623 -0.000071266 8 1 0.000326440 -0.000420812 -0.000085923 9 6 -0.000618969 0.004532303 0.000719841 10 1 -0.000176803 0.000474162 0.000065463 11 1 0.000059261 0.000524249 0.000112630 12 6 -0.000035467 0.001268120 -0.000077315 13 1 0.000121641 0.000027854 -0.000005296 14 6 -0.000749486 -0.000457741 -0.001143250 15 1 -0.000167394 -0.000192754 -0.000071436 16 1 -0.000035312 -0.000025835 -0.000277087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532303 RMS 0.001037875 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000043( 1) 3 H 1 -0.000181( 2) 2 -0.000436( 16) 4 C 1 -0.000328( 3) 2 -0.001389( 17) 3 0.000147( 30) 0 5 H 4 -0.000014( 4) 1 -0.000249( 18) 2 0.000036( 31) 0 6 C 4 -0.001117( 5) 1 -0.005789( 19) 2 0.001430( 32) 0 7 H 6 -0.000065( 6) 4 -0.000204( 20) 1 -0.000882( 33) 0 8 H 6 -0.000009( 7) 4 -0.000783( 21) 1 0.000671( 34) 0 9 C 6 0.006391( 8) 4 -0.000007( 22) 1 0.002997( 35) 0 10 H 9 -0.000065( 9) 6 0.001022( 23) 4 0.000104( 36) 0 11 H 9 -0.000009( 10) 6 0.000989( 24) 4 0.000465( 37) 0 12 C 9 -0.001117( 11) 6 0.002205( 25) 4 0.008157( 38) 0 13 H 12 -0.000014( 12) 9 0.000248( 26) 6 0.000041( 39) 0 14 C 12 -0.000328( 13) 9 -0.005549( 27) 6 0.000715( 40) 0 15 H 14 0.000043( 14) 12 -0.000341( 28) 9 -0.000356( 41) 0 16 H 14 -0.000181( 15) 12 0.000365( 29) 9 -0.000209( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008157103 RMS 0.002169639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91276 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323361 -0.439191 0.227828 2 1 0 1.272945 -0.606342 1.297765 3 1 0 2.348114 -0.608155 -0.085999 4 6 0 0.396475 -1.383748 -0.495364 5 1 0 0.660554 -1.619273 -1.511965 6 6 0 -0.717180 -1.861375 0.018412 7 1 0 -1.019092 -1.633862 1.022811 8 1 0 -1.377011 -2.494199 -0.544722 9 6 0 -1.539814 1.256125 -0.174687 10 1 0 -1.556199 0.943252 -1.201124 11 1 0 -2.493280 1.456320 0.276741 12 6 0 -0.413000 1.379319 0.494219 13 1 0 -0.434619 1.679868 1.527606 14 6 0 0.945336 1.047577 -0.070742 15 1 0 0.956453 1.204189 -1.143400 16 1 0 1.699552 1.693596 0.366262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084967 1.752368 0.000000 4 C 1.508082 2.141931 2.139631 0.000000 5 H 2.204265 3.048874 2.429732 1.076423 0.000000 6 C 2.496051 2.678142 3.313229 1.316176 2.073359 7 H 2.747057 2.526822 3.690476 2.090752 3.040808 8 H 3.480215 3.739121 4.200493 2.093034 2.419241 9 C 3.351699 3.680830 4.312701 3.289526 3.859773 10 H 3.499273 4.080409 4.346725 3.118647 3.402521 11 H 4.261702 4.413787 5.275674 4.124660 4.754515 12 C 2.528417 2.725976 3.451153 3.044514 3.764153 13 H 3.044721 2.862754 3.947451 3.764156 4.617654 14 C 1.562857 2.171540 2.170130 2.528417 3.044719 15 H 2.171540 3.055728 2.517818 2.725976 2.862750 16 H 2.170130 2.517818 2.433769 3.451153 3.947449 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823580 0.000000 9 C 3.229988 3.171306 3.772050 0.000000 10 H 3.171301 3.446141 3.504146 1.073188 0.000000 11 H 3.772051 3.504152 4.186581 1.073761 1.823580 12 C 3.289531 3.118656 4.124664 1.316176 2.090752 13 H 3.859781 3.402534 4.754522 2.073359 3.040808 14 C 3.351702 3.499279 4.261705 2.496051 2.747057 15 H 3.680834 4.080415 4.413791 2.678144 2.526824 16 H 4.312703 4.346730 5.275676 3.313231 3.690478 11 12 13 14 15 11 H 0.000000 12 C 2.093034 0.000000 13 H 2.419241 1.076423 0.000000 14 C 3.480215 1.508082 2.204265 0.000000 15 H 3.739122 2.141931 3.048873 1.084088 0.000000 16 H 4.200494 2.139631 2.429731 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888182 3.0422890 2.1093897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4695708942 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=4687208. SCF Done: E(RHF) = -231.687551996 A.U. after 9 cycles Convg = 0.5265D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.32D+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= 5.69D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-03 1.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 7.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.22D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-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 -0.000911292 -0.000015841 0.000932074 2 1 -0.000224172 0.000074260 0.000027038 3 1 -0.000081658 -0.000002811 0.000245740 4 6 0.000477929 -0.000946872 0.000131421 5 1 0.000090783 0.000046633 0.000025732 6 6 0.001636100 -0.003633813 -0.000562575 7 1 0.000094807 -0.000444385 -0.000068975 8 1 0.000287099 -0.000352449 -0.000079273 9 6 -0.000479472 0.003944028 0.000642658 10 1 -0.000148933 0.000429881 0.000065227 11 1 0.000060433 0.000445649 0.000103337 12 6 -0.000044945 0.001062950 -0.000101430 13 1 0.000104385 0.000005695 -0.000012217 14 6 -0.000669479 -0.000408084 -0.001041535 15 1 -0.000151767 -0.000175076 -0.000053067 16 1 -0.000039821 -0.000029765 -0.000254154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944028 RMS 0.000903664 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000027( 1) 3 H 1 -0.000174( 2) 2 -0.000390( 16) 4 C 1 -0.000297( 3) 2 -0.001250( 17) 3 0.000136( 30) 0 5 H 4 -0.000023( 4) 1 -0.000209( 18) 2 0.000002( 31) 0 6 C 4 -0.001091( 5) 1 -0.005212( 19) 2 0.001326( 32) 0 7 H 6 -0.000065( 6) 4 -0.000205( 20) 1 -0.000789( 33) 0 8 H 6 -0.000014( 7) 4 -0.000685( 21) 1 0.000560( 34) 0 9 C 6 0.005489( 8) 4 -0.000193( 22) 1 0.002767( 35) 0 10 H 9 -0.000065( 9) 6 0.000921( 23) 4 0.000073( 36) 0 11 H 9 -0.000014( 10) 6 0.000836( 24) 4 0.000417( 37) 0 12 C 9 -0.001091( 11) 6 0.001775( 25) 4 0.007398( 38) 0 13 H 12 -0.000023( 12) 9 0.000197( 26) 6 0.000061( 39) 0 14 C 12 -0.000297( 13) 9 -0.005016( 27) 6 0.000642( 40) 0 15 H 14 0.000027( 14) 12 -0.000307( 28) 9 -0.000323( 41) 0 16 H 14 -0.000174( 15) 12 0.000328( 29) 9 -0.000185( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007398064 RMS 0.001940530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22710 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316939 -0.439175 0.234006 2 1 0 1.254744 -0.600727 1.304219 3 1 0 2.345343 -0.609139 -0.067396 4 6 0 0.400418 -1.389532 -0.494797 5 1 0 0.668566 -1.615369 -1.512605 6 6 0 -0.706711 -1.886046 0.015020 7 1 0 -1.012645 -1.668907 1.020664 8 1 0 -1.356924 -2.524620 -0.552728 9 6 0 -1.543562 1.282599 -0.170829 10 1 0 -1.568403 0.976753 -1.199375 11 1 0 -2.492238 1.492408 0.286210 12 6 0 -0.412427 1.386313 0.493965 13 1 0 -0.425886 1.680454 1.529406 14 6 0 0.940632 1.044577 -0.077691 15 1 0 0.944473 1.190481 -1.151944 16 1 0 1.699077 1.693711 0.347434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142089 2.138788 0.000000 5 H 2.203286 3.050836 2.431606 1.076494 0.000000 6 C 2.497309 2.676076 3.309428 1.316121 2.073232 7 H 2.749187 2.522392 3.685521 2.090794 3.040853 8 H 3.481030 3.737703 4.196593 2.092853 2.418825 9 C 3.363163 3.681468 4.325848 3.320286 3.884854 10 H 3.519181 4.089815 4.371938 3.157846 3.438203 11 H 4.271249 4.411058 5.286183 4.157284 4.783795 12 C 2.527982 2.717407 3.449964 3.056744 3.768948 13 H 3.034522 2.842360 3.933411 3.768951 4.616720 14 C 1.562141 2.171490 2.169815 2.527982 3.034520 15 H 2.171490 3.055721 2.525335 2.717407 2.842357 16 H 2.169815 2.525335 2.427522 3.449964 3.933409 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.282556 3.226905 3.830874 0.000000 10 H 3.226901 3.498136 3.566860 1.073343 0.000000 11 H 3.830875 3.566865 4.257847 1.073727 1.823824 12 C 3.320290 3.157854 4.157287 1.316121 2.090794 13 H 3.884862 3.438215 4.783802 2.073232 3.040853 14 C 3.363166 3.519186 4.271252 2.497309 2.749187 15 H 3.681471 4.089821 4.411061 2.676077 2.522394 16 H 4.325850 4.371942 5.286185 3.309430 3.685522 11 12 13 14 15 11 H 0.000000 12 C 2.092853 0.000000 13 H 2.418825 1.076494 0.000000 14 C 3.481030 1.508092 2.203286 0.000000 15 H 3.737704 2.142089 3.050835 1.084123 0.000000 16 H 4.196594 2.138788 2.431605 1.085056 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158227 2.9891358 2.0902642 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0822036545 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=4687208. SCF Done: E(RHF) = -231.688156611 A.U. after 9 cycles Convg = 0.5082D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+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= 5.64D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 7.62D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 4.19D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-15 1.48D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000806202 -0.000017396 0.000820502 2 1 -0.000196783 0.000065111 0.000012341 3 1 -0.000082593 -0.000000224 0.000217334 4 6 0.000371072 -0.000805834 0.000135349 5 1 0.000066514 0.000050541 0.000029204 6 6 0.001470269 -0.003124424 -0.000479991 7 1 0.000096230 -0.000393645 -0.000066446 8 1 0.000252361 -0.000294996 -0.000068924 9 6 -0.000357307 0.003422917 0.000557051 10 1 -0.000122111 0.000386714 0.000064655 11 1 0.000060594 0.000378922 0.000090593 12 6 -0.000065814 0.000887666 -0.000114204 13 1 0.000085967 -0.000009660 -0.000018646 14 6 -0.000594483 -0.000358230 -0.000917493 15 1 -0.000134728 -0.000154012 -0.000035295 16 1 -0.000042987 -0.000033452 -0.000226031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422917 RMS 0.000782948 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000012( 1) 3 H 1 -0.000163( 2) 2 -0.000336( 16) 4 C 1 -0.000278( 3) 2 -0.001088( 17) 3 0.000122( 30) 0 5 H 4 -0.000031( 4) 1 -0.000167( 18) 2 -0.000020( 31) 0 6 C 4 -0.001038( 5) 1 -0.004568( 19) 2 0.001174( 32) 0 7 H 6 -0.000065( 6) 4 -0.000205( 20) 1 -0.000698( 33) 0 8 H 6 -0.000019( 7) 4 -0.000593( 21) 1 0.000470( 34) 0 9 C 6 0.004708( 8) 4 -0.000271( 22) 1 0.002441( 35) 0 10 H 9 -0.000065( 9) 6 0.000822( 23) 4 0.000042( 36) 0 11 H 9 -0.000019( 10) 6 0.000709( 24) 4 0.000367( 37) 0 12 C 9 -0.001038( 11) 6 0.001443( 25) 4 0.006466( 38) 0 13 H 12 -0.000031( 12) 9 0.000150( 26) 6 0.000069( 39) 0 14 C 12 -0.000278( 13) 9 -0.004415( 27) 6 0.000550( 40) 0 15 H 14 0.000012( 14) 12 -0.000269( 28) 9 -0.000283( 41) 0 16 H 14 -0.000163( 15) 12 0.000285( 29) 9 -0.000156( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006465503 RMS 0.001694022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54144 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310377 -0.439186 0.240144 2 1 0 1.236428 -0.595193 1.310461 3 1 0 2.342268 -0.610071 -0.048852 4 6 0 0.404156 -1.395128 -0.494164 5 1 0 0.675739 -1.610660 -1.513368 6 6 0 -0.695967 -1.910640 0.011800 7 1 0 -1.005298 -1.704610 1.018890 8 1 0 -1.336767 -2.554437 -0.560674 9 6 0 -1.547014 1.309149 -0.167105 10 1 0 -1.580115 1.011287 -1.197904 11 1 0 -2.490828 1.528008 0.295650 12 6 0 -0.411928 1.393045 0.493625 13 1 0 -0.417487 1.679920 1.531248 14 6 0 0.935789 1.041529 -0.084619 15 1 0 0.932326 1.176777 -1.160295 16 1 0 1.698362 1.693626 0.328628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142252 2.137965 0.000000 5 H 2.202254 3.052795 2.433784 1.076563 0.000000 6 C 2.498546 2.674149 3.305455 1.316064 2.073090 7 H 2.751380 2.518165 3.680256 2.090854 3.040895 8 H 3.481805 3.736458 4.192591 2.092662 2.418372 9 C 3.374494 3.682020 4.338653 3.350694 3.908752 10 H 3.539322 4.099462 4.397069 3.197407 3.473183 11 H 4.280431 4.407977 5.296120 4.189208 4.811541 12 C 2.527381 2.708762 3.448529 3.068490 3.772703 13 H 3.023751 2.821404 3.918803 3.772706 4.614406 14 C 1.561507 2.171518 2.169619 2.527381 3.023749 15 H 2.171518 3.055649 2.532996 2.708762 2.821401 16 H 2.169619 2.532996 2.421595 3.448529 3.918802 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.335166 3.283715 3.889267 0.000000 10 H 3.283711 3.552560 3.630380 1.073482 0.000000 11 H 3.889267 3.630385 4.327991 1.073697 1.824034 12 C 3.350697 3.197415 4.189211 1.316064 2.090854 13 H 3.908759 3.473194 4.811547 2.073090 3.040895 14 C 3.374497 3.539326 4.280433 2.498546 2.751380 15 H 3.682023 4.099467 4.407980 2.674150 2.518167 16 H 4.338655 4.397072 5.296121 3.305456 3.680258 11 12 13 14 15 11 H 0.000000 12 C 2.092662 0.000000 13 H 2.418372 1.076563 0.000000 14 C 3.481805 1.508068 2.202254 0.000000 15 H 3.736459 2.142252 3.052794 1.084151 0.000000 16 H 4.192592 2.137965 2.433783 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442666 2.9373608 2.0715532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7087179337 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=4687208. SCF Done: E(RHF) = -231.688679099 A.U. after 9 cycles Convg = 0.5299D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D+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= 5.58D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 4.14D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.50D-08. Inverted reduced A of dimension 313 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 -0.000703502 -0.000021260 0.000693960 2 1 -0.000167814 0.000054353 -0.000000065 3 1 -0.000080945 0.000002356 0.000185489 4 6 0.000270454 -0.000690110 0.000129599 5 1 0.000044336 0.000049775 0.000031714 6 6 0.001319548 -0.002671580 -0.000392120 7 1 0.000097416 -0.000344827 -0.000063177 8 1 0.000221058 -0.000246346 -0.000056253 9 6 -0.000249675 0.002958511 0.000466196 10 1 -0.000096356 0.000345119 0.000063252 11 1 0.000059614 0.000321614 0.000075688 12 6 -0.000095187 0.000737087 -0.000117455 13 1 0.000066890 -0.000019955 -0.000024013 14 6 -0.000524613 -0.000308084 -0.000779002 15 1 -0.000116840 -0.000130688 -0.000019644 16 1 -0.000044384 -0.000035964 -0.000194169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958511 RMS 0.000673862 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 H 1 -0.000149( 2) 2 -0.000279( 16) 4 C 1 -0.000267( 3) 2 -0.000909( 17) 3 0.000105( 30) 0 5 H 4 -0.000035( 4) 1 -0.000126( 18) 2 -0.000034( 31) 0 6 C 4 -0.000966( 5) 1 -0.003883( 19) 2 0.000986( 32) 0 7 H 6 -0.000063( 6) 4 -0.000205( 20) 1 -0.000611( 33) 0 8 H 6 -0.000024( 7) 4 -0.000507( 21) 1 0.000397( 34) 0 9 C 6 0.004029( 8) 4 -0.000259( 22) 1 0.002053( 35) 0 10 H 9 -0.000063( 9) 6 0.000727( 23) 4 0.000013( 36) 0 11 H 9 -0.000024( 10) 6 0.000601( 24) 4 0.000315( 37) 0 12 C 9 -0.000966( 11) 6 0.001194( 25) 4 0.005420( 38) 0 13 H 12 -0.000035( 12) 9 0.000105( 26) 6 0.000070( 39) 0 14 C 12 -0.000267( 13) 9 -0.003772( 27) 6 0.000451( 40) 0 15 H 14 0.000000( 14) 12 -0.000231( 28) 9 -0.000240( 41) 0 16 H 14 -0.000149( 15) 12 0.000239( 29) 9 -0.000125( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005420261 RMS 0.001437733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85576 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303721 -0.439253 0.246038 2 1 0 1.218369 -0.589966 1.316287 3 1 0 2.338873 -0.610879 -0.030885 4 6 0 0.407618 -1.400589 -0.493533 5 1 0 0.681862 -1.605328 -1.514320 6 6 0 -0.684888 -1.935243 0.008905 7 1 0 -0.996837 -1.740922 1.017648 8 1 0 -1.316524 -2.583878 -0.568220 9 6 0 -1.550141 1.335884 -0.163660 10 1 0 -1.591108 1.046920 -1.196837 11 1 0 -2.489105 1.563341 0.304716 12 6 0 -0.411598 1.399523 0.493257 13 1 0 -0.409703 1.678316 1.533163 14 6 0 0.930806 1.038475 -0.091318 15 1 0 0.920192 1.163454 -1.168212 16 1 0 1.697358 1.693255 0.310356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508023 2.142399 2.137154 0.000000 5 H 2.201204 3.054691 2.436225 1.076631 0.000000 6 C 2.499757 2.672340 3.301311 1.316005 2.072937 7 H 2.753596 2.514164 3.674694 2.090930 3.040934 8 H 3.482544 3.735335 4.188481 2.092467 2.417894 9 C 3.385778 3.682905 4.351086 3.380817 3.931520 10 H 3.559583 4.109543 4.421820 3.237258 3.507364 11 H 4.289446 4.405152 5.305585 4.220555 4.837808 12 C 2.526764 2.700415 3.446960 3.079854 3.775599 13 H 3.012741 2.800493 3.904015 3.775602 4.610964 14 C 1.560946 2.171605 2.169487 2.526764 3.012739 15 H 2.171605 3.055508 2.540556 2.700415 2.800490 16 H 2.169487 2.540556 2.415992 3.446960 3.904013 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.388025 3.341911 3.947503 0.000000 10 H 3.341907 3.609593 3.695031 1.073608 0.000000 11 H 3.947504 3.695035 4.397316 1.073669 1.824212 12 C 3.380821 3.237265 4.220558 1.316005 2.090930 13 H 3.931526 3.507373 4.837813 2.072937 3.040934 14 C 3.385780 3.559586 4.289448 2.499757 2.753595 15 H 3.682908 4.109548 4.405155 2.672341 2.514165 16 H 4.351088 4.421823 5.305586 3.301312 3.674695 11 12 13 14 15 11 H 0.000000 12 C 2.092467 0.000000 13 H 2.417894 1.076631 0.000000 14 C 3.482544 1.508023 2.201205 0.000000 15 H 3.735336 2.142399 3.054691 1.084174 0.000000 16 H 4.188482 2.137154 2.436225 1.085211 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742474 2.8866654 2.0531281 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3455121557 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=4687208. SCF Done: E(RHF) = -231.689126569 A.U. after 9 cycles Convg = 0.6702D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+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= 5.53D-01 1.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 4.08D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-15 1.53D-08. Inverted reduced A of dimension 309 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 -0.000604309 -0.000026897 0.000561272 2 1 -0.000138616 0.000042822 -0.000009156 3 1 -0.000076391 0.000004349 0.000152025 4 6 0.000175245 -0.000592942 0.000116778 5 1 0.000023739 0.000046282 0.000033194 6 6 0.001182363 -0.002266650 -0.000302414 7 1 0.000098639 -0.000298592 -0.000059141 8 1 0.000192193 -0.000204820 -0.000042721 9 6 -0.000154069 0.002542424 0.000373612 10 1 -0.000071757 0.000305808 0.000061005 11 1 0.000057288 0.000271723 0.000059996 12 6 -0.000130076 0.000605036 -0.000113644 13 1 0.000047679 -0.000027137 -0.000028250 14 6 -0.000459424 -0.000258364 -0.000634931 15 1 -0.000098715 -0.000106466 -0.000007276 16 1 -0.000043789 -0.000036576 -0.000160348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542424 RMS 0.000575220 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000009( 1) 3 H 1 -0.000131( 2) 2 -0.000220( 16) 4 C 1 -0.000260( 3) 2 -0.000725( 17) 3 0.000087( 30) 0 5 H 4 -0.000039( 4) 1 -0.000085( 18) 2 -0.000043( 31) 0 6 C 4 -0.000883( 5) 1 -0.003189( 19) 2 0.000778( 32) 0 7 H 6 -0.000061( 6) 4 -0.000205( 20) 1 -0.000529( 33) 0 8 H 6 -0.000028( 7) 4 -0.000427( 21) 1 0.000336( 34) 0 9 C 6 0.003434( 8) 4 -0.000185( 22) 1 0.001638( 35) 0 10 H 9 -0.000061( 9) 6 0.000637( 23) 4 -0.000015( 36) 0 11 H 9 -0.000028( 10) 6 0.000508( 24) 4 0.000265( 37) 0 12 C 9 -0.000883( 11) 6 0.001011( 25) 4 0.004331( 38) 0 13 H 12 -0.000039( 12) 9 0.000063( 26) 6 0.000065( 39) 0 14 C 12 -0.000260( 13) 9 -0.003117( 27) 6 0.000354( 40) 0 15 H 14 -0.000009( 14) 12 -0.000193( 28) 9 -0.000195( 41) 0 16 H 14 -0.000131( 15) 12 0.000191( 29) 9 -0.000095( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004330993 RMS 0.001182383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17009 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297028 -0.439411 0.251485 2 1 0 1.200951 -0.585282 1.321513 3 1 0 2.335158 -0.611524 -0.014029 4 6 0 0.410706 -1.405935 -0.492983 5 1 0 0.686617 -1.599433 -1.515581 6 6 0 -0.673406 -1.959936 0.006519 7 1 0 -0.986961 -1.777868 1.017168 8 1 0 -1.296218 -2.613116 -0.575005 9 6 0 -1.552903 1.362917 -0.160669 10 1 0 -1.601105 1.083835 -1.196366 11 1 0 -2.487129 1.598554 0.313044 12 6 0 -0.411543 1.405712 0.492925 13 1 0 -0.402851 1.675534 1.535228 14 6 0 0.925688 1.035466 -0.097582 15 1 0 0.908262 1.150900 -1.175470 16 1 0 1.696019 1.692544 0.293150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085280 1.752366 0.000000 4 C 1.507968 2.142511 2.136352 0.000000 5 H 2.200176 3.056492 2.438915 1.076696 0.000000 6 C 2.500924 2.670599 3.296983 1.315948 2.072779 7 H 2.755784 2.510348 3.668815 2.091020 3.040973 8 H 3.483246 3.734266 4.184250 2.092272 2.417410 9 C 3.397111 3.684570 4.363133 3.410679 3.953069 10 H 3.579905 4.120338 4.445933 3.277359 3.540550 11 H 4.298480 4.403190 5.314684 4.251361 4.862474 12 C 2.526259 2.692722 3.445375 3.090868 3.777690 13 H 3.001762 2.780134 3.889412 3.777693 4.606493 14 C 1.560449 2.171734 2.169368 2.526259 3.001760 15 H 2.171733 3.055311 2.547767 2.692722 2.780132 16 H 2.169369 2.547767 2.410723 3.445375 3.889410 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.441339 3.401782 4.005795 0.000000 10 H 3.401779 3.669639 3.761182 1.073721 0.000000 11 H 4.005796 3.761186 4.465989 1.073642 1.824361 12 C 3.410682 3.277364 4.251364 1.315948 2.091020 13 H 3.953074 3.540558 4.862478 2.072779 3.040973 14 C 3.397112 3.579908 4.298482 2.500923 2.755784 15 H 3.684572 4.120341 4.403192 2.670600 2.510349 16 H 4.363135 4.445936 5.314685 3.296984 3.668816 11 12 13 14 15 11 H 0.000000 12 C 2.092272 0.000000 13 H 2.417410 1.076696 0.000000 14 C 3.483246 1.507968 2.200176 0.000000 15 H 3.734266 2.142511 3.056492 1.084191 0.000000 16 H 4.184251 2.136352 2.438914 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058425 2.8368255 2.0348973 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9896797975 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=4687208. SCF Done: E(RHF) = -231.689505957 A.U. after 9 cycles Convg = 0.7980D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+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= 5.47D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 6.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 4.00D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-15 1.54D-08. Inverted reduced A of dimension 309 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 -0.000509806 -0.000033120 0.000431028 2 1 -0.000110456 0.000031418 -0.000014435 3 1 -0.000068972 0.000005359 0.000118784 4 6 0.000084251 -0.000508484 0.000099955 5 1 0.000004134 0.000041817 0.000034232 6 6 0.001058186 -0.001902955 -0.000214557 7 1 0.000100362 -0.000255676 -0.000055078 8 1 0.000165076 -0.000169163 -0.000029692 9 6 -0.000068086 0.002168483 0.000283112 10 1 -0.000048379 0.000269622 0.000058680 11 1 0.000053472 0.000227771 0.000044825 12 6 -0.000168197 0.000485958 -0.000105763 13 1 0.000028776 -0.000032997 -0.000031955 14 6 -0.000398236 -0.000210389 -0.000493906 15 1 -0.000080927 -0.000082740 0.000001184 16 1 -0.000041199 -0.000034903 -0.000126413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168483 RMS 0.000486482 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 H 1 -0.000111( 2) 2 -0.000164( 16) 4 C 1 -0.000252( 3) 2 -0.000545( 17) 3 0.000066( 30) 0 5 H 4 -0.000041( 4) 1 -0.000045( 18) 2 -0.000049( 31) 0 6 C 4 -0.000798( 5) 1 -0.002515( 19) 2 0.000567( 32) 0 7 H 6 -0.000059( 6) 4 -0.000206( 20) 1 -0.000452( 33) 0 8 H 6 -0.000031( 7) 4 -0.000353( 21) 1 0.000285( 34) 0 9 C 6 0.002906( 8) 4 -0.000080( 22) 1 0.001230( 35) 0 10 H 9 -0.000059( 9) 6 0.000554( 23) 4 -0.000042( 36) 0 11 H 9 -0.000031( 10) 6 0.000427( 24) 4 0.000217( 37) 0 12 C 9 -0.000798( 11) 6 0.000870( 25) 4 0.003265( 38) 0 13 H 12 -0.000041( 12) 9 0.000023( 26) 6 0.000060( 39) 0 14 C 12 -0.000252( 13) 9 -0.002482( 27) 6 0.000265( 40) 0 15 H 14 -0.000014( 14) 12 -0.000157( 28) 9 -0.000151( 41) 0 16 H 14 -0.000111( 15) 12 0.000145( 29) 9 -0.000068( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003264610 RMS 0.000939763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48437 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290378 -0.439694 0.256280 2 1 0 1.184599 -0.581373 1.325972 3 1 0 2.331147 -0.611998 0.001149 4 6 0 0.413276 -1.411124 -0.492596 5 1 0 0.689543 -1.592877 -1.517317 6 6 0 -0.661460 -1.984764 0.004854 7 1 0 -0.975272 -1.815531 1.017764 8 1 0 -1.275954 -2.642207 -0.580649 9 6 0 -1.555240 1.390321 -0.158339 10 1 0 -1.609765 1.122310 -1.196752 11 1 0 -2.484969 1.633659 0.320241 12 6 0 -0.411874 1.411501 0.492692 13 1 0 -0.397300 1.671250 1.537551 14 6 0 0.920461 1.032564 -0.103200 15 1 0 0.896760 1.139521 -1.181858 16 1 0 1.694296 1.691480 0.277574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084206 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142572 2.135560 0.000000 5 H 2.199200 3.058188 2.441870 1.076760 0.000000 6 C 2.502025 2.668856 3.292446 1.315894 2.072629 7 H 2.757889 2.506627 3.662568 2.091123 3.041022 8 H 3.483902 3.733170 4.179882 2.092084 2.416944 9 C 3.408578 3.687475 4.374783 3.440186 3.973077 10 H 3.600276 4.132207 4.469181 3.317652 3.572369 11 H 4.307683 4.402680 5.323511 4.281498 4.885149 12 C 2.525960 2.686005 3.443883 3.101431 3.778828 13 H 2.990986 2.760703 3.875329 3.778830 4.600866 14 C 1.560002 2.171887 2.169218 2.525960 2.990985 15 H 2.171887 3.055083 2.554367 2.686005 2.760701 16 H 2.169218 2.554367 2.405827 3.443883 3.875328 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.495236 3.463678 4.064189 0.000000 10 H 3.463676 3.733305 3.829178 1.073827 0.000000 11 H 4.064189 3.829181 4.533911 1.073615 1.824480 12 C 3.440188 3.317657 4.281500 1.315894 2.091123 13 H 3.973081 3.572375 4.885153 2.072629 3.041022 14 C 3.408580 3.600279 4.307684 2.502025 2.757889 15 H 3.687477 4.132210 4.402681 2.668856 2.506628 16 H 4.374784 4.469183 5.323512 3.292446 3.662569 11 12 13 14 15 11 H 0.000000 12 C 2.092084 0.000000 13 H 2.416944 1.076760 0.000000 14 C 3.483902 1.507912 2.199200 0.000000 15 H 3.733171 2.142572 3.058188 1.084206 0.000000 16 H 4.179883 2.135560 2.441870 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390519 2.7877814 2.0168467 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6399287753 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=4687208. SCF Done: E(RHF) = -231.689824151 A.U. after 9 cycles Convg = 0.9695D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D+01 2.32D+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= 5.41D-01 1.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-10 3.92D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-15 1.55D-08. Inverted reduced A of dimension 309 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 -0.000421323 -0.000038562 0.000310545 2 1 -0.000084387 0.000020959 -0.000015855 3 1 -0.000058979 0.000005217 0.000087397 4 6 -0.000003275 -0.000433152 0.000082061 5 1 -0.000015070 0.000037622 0.000036144 6 6 0.000947452 -0.001576203 -0.000132215 7 1 0.000103148 -0.000216730 -0.000052474 8 1 0.000139255 -0.000138724 -0.000018359 9 6 0.000010312 0.001833055 0.000198531 10 1 -0.000026255 0.000237355 0.000057801 11 1 0.000047950 0.000188927 0.000031322 12 6 -0.000208028 0.000376477 -0.000096689 13 1 0.000010465 -0.000038861 -0.000036466 14 6 -0.000340565 -0.000165753 -0.000363302 15 1 -0.000063964 -0.000060742 0.000005583 16 1 -0.000036738 -0.000030884 -0.000094025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833055 RMS 0.000407770 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000016( 1) 3 H 1 -0.000089( 2) 2 -0.000114( 16) 4 C 1 -0.000241( 3) 2 -0.000379( 17) 3 0.000046( 30) 0 5 H 4 -0.000045( 4) 1 -0.000006( 18) 2 -0.000055( 31) 0 6 C 4 -0.000720( 5) 1 -0.001887( 19) 2 0.000369( 32) 0 7 H 6 -0.000058( 6) 4 -0.000210( 20) 1 -0.000383( 33) 0 8 H 6 -0.000031( 7) 4 -0.000286( 21) 1 0.000240( 34) 0 9 C 6 0.002435( 8) 4 0.000032( 22) 1 0.000856( 35) 0 10 H 9 -0.000058( 9) 6 0.000480( 23) 4 -0.000069( 36) 0 11 H 9 -0.000031( 10) 6 0.000356( 24) 4 0.000172( 37) 0 12 C 9 -0.000720( 11) 6 0.000757( 25) 4 0.002279( 38) 0 13 H 12 -0.000045( 12) 9 -0.000016( 26) 6 0.000054( 39) 0 14 C 12 -0.000241( 13) 9 -0.001891( 27) 6 0.000190( 40) 0 15 H 14 -0.000016( 14) 12 -0.000123( 28) 9 -0.000111( 41) 0 16 H 14 -0.000089( 15) 12 0.000102( 29) 9 -0.000045( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002435070 RMS 0.000721218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79864 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283875 -0.440132 0.260225 2 1 0 1.169777 -0.578457 1.329517 3 1 0 2.326889 -0.612333 0.014062 4 6 0 0.415137 -1.416046 -0.492450 5 1 0 0.690011 -1.585381 -1.519738 6 6 0 -0.648995 -2.009728 0.004154 7 1 0 -0.961265 -1.854053 1.019818 8 1 0 -1.255919 -2.671094 -0.584767 9 6 0 -1.557077 1.418136 -0.156903 10 1 0 -1.616678 1.162735 -1.198315 11 1 0 -2.482708 1.668524 0.325903 12 6 0 -0.412711 1.416697 0.492618 13 1 0 -0.393476 1.664904 1.540269 14 6 0 0.915175 1.029840 -0.107962 15 1 0 0.885958 1.129733 -1.187177 16 1 0 1.692139 1.690095 0.264218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507858 2.142568 2.134785 0.000000 5 H 2.198304 3.059791 2.445145 1.076825 0.000000 6 C 2.503037 2.667031 3.287659 1.315846 2.072499 7 H 2.759857 2.502878 3.655868 2.091241 3.041093 8 H 3.484503 3.731971 4.175357 2.091912 2.416524 9 C 3.420258 3.692094 4.386026 3.469121 3.990969 10 H 3.620737 4.145602 4.491375 3.358069 3.602259 11 H 4.317162 4.404181 5.332145 4.310658 4.905143 12 C 2.525911 2.680542 3.442585 3.111289 3.778630 13 H 2.980469 2.742416 3.862060 3.778631 4.593685 14 C 1.559589 2.172047 2.169000 2.525911 2.980468 15 H 2.172046 3.054867 2.560088 2.680542 2.742414 16 H 2.169000 2.560088 2.401387 3.442585 3.862059 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.549761 3.528014 4.122567 0.000000 10 H 3.528012 3.801407 3.899338 1.073928 0.000000 11 H 4.122567 3.899340 4.600718 1.073587 1.824574 12 C 3.469123 3.358073 4.310660 1.315846 2.091241 13 H 3.990973 3.602265 4.905147 2.072499 3.041093 14 C 3.420259 3.620739 4.317163 2.503037 2.759857 15 H 3.692095 4.145605 4.404182 2.667032 2.502879 16 H 4.386027 4.491377 5.332146 3.287659 3.655869 11 12 13 14 15 11 H 0.000000 12 C 2.091912 0.000000 13 H 2.416524 1.076825 0.000000 14 C 3.484503 1.507858 2.198304 0.000000 15 H 3.731972 2.142568 3.059791 1.084222 0.000000 16 H 4.175358 2.134785 2.445144 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737798 2.7396347 1.9990421 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2966858887 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=4687208. SCF Done: E(RHF) = -231.690088615 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.32D+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= 5.34D-01 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.77D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.82D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-15 1.54D-08. Inverted reduced A of dimension 310 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 -0.000340190 -0.000042077 0.000205033 2 1 -0.000061153 0.000012058 -0.000014001 3 1 -0.000047078 0.000004040 0.000059141 4 6 -0.000087805 -0.000366589 0.000065639 5 1 -0.000034478 0.000034272 0.000041203 6 6 0.000851621 -0.001283773 -0.000058752 7 1 0.000107755 -0.000182164 -0.000053874 8 1 0.000114635 -0.000113242 -0.000009490 9 6 0.000083251 0.001534483 0.000123483 10 1 -0.000005266 0.000209651 0.000060974 11 1 0.000040672 0.000154891 0.000020244 12 6 -0.000249469 0.000276135 -0.000088989 13 1 -0.000007196 -0.000045451 -0.000044092 14 6 -0.000286312 -0.000125931 -0.000248416 15 1 -0.000048235 -0.000041392 0.000006427 16 1 -0.000030752 -0.000024911 -0.000064531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534483 RMS 0.000339753 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 H 1 -0.000067( 2) 2 -0.000071( 16) 4 C 1 -0.000225( 3) 2 -0.000236( 17) 3 0.000026( 30) 0 5 H 4 -0.000051( 4) 1 0.000032( 18) 2 -0.000062( 31) 0 6 C 4 -0.000657( 5) 1 -0.001324( 19) 2 0.000201( 32) 0 7 H 6 -0.000061( 6) 4 -0.000216( 20) 1 -0.000321( 33) 0 8 H 6 -0.000029( 7) 4 -0.000227( 21) 1 0.000201( 34) 0 9 C 6 0.002015( 8) 4 0.000131( 22) 1 0.000538( 35) 0 10 H 9 -0.000061( 9) 6 0.000415( 23) 4 -0.000096( 36) 0 11 H 9 -0.000029( 10) 6 0.000293( 24) 4 0.000132( 37) 0 12 C 9 -0.000657( 11) 6 0.000665( 25) 4 0.001415( 38) 0 13 H 12 -0.000051( 12) 9 -0.000054( 26) 6 0.000049( 39) 0 14 C 12 -0.000225( 13) 9 -0.001366( 27) 6 0.000128( 40) 0 15 H 14 -0.000014( 14) 12 -0.000092( 28) 9 -0.000076( 41) 0 16 H 14 -0.000067( 15) 12 0.000065( 29) 9 -0.000027( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002015495 RMS 0.000536624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11286 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277662 -0.440744 0.263125 2 1 0 1.157020 -0.576734 1.332017 3 1 0 2.322462 -0.612591 0.024077 4 6 0 0.416047 -1.420518 -0.492613 5 1 0 0.687256 -1.576541 -1.523050 6 6 0 -0.635994 -2.034736 0.004670 7 1 0 -0.944390 -1.893535 1.023737 8 1 0 -1.236414 -2.699549 -0.586975 9 6 0 -1.558319 1.446297 -0.156605 10 1 0 -1.621370 1.205486 -1.201391 11 1 0 -2.480440 1.702819 0.329619 12 6 0 -0.414180 1.421020 0.492742 13 1 0 -0.391862 1.655758 1.543503 14 6 0 0.909915 1.027375 -0.111656 15 1 0 0.876199 1.121972 -1.191236 16 1 0 1.689501 1.688459 0.253713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084240 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142496 2.134041 0.000000 5 H 2.197507 3.061323 2.448816 1.076892 0.000000 6 C 2.503935 2.665055 3.282581 1.315806 2.072405 7 H 2.761639 2.498985 3.648624 2.091376 3.041197 8 H 3.485033 3.730604 4.170657 2.091759 2.416173 9 C 3.432184 3.698880 4.396831 3.497092 4.005912 10 H 3.641328 4.161000 4.512316 3.398431 3.629448 11 H 4.326964 4.408206 5.340632 4.338311 4.921472 12 C 2.526107 2.676578 3.441574 3.120023 3.776500 13 H 2.970185 2.725396 3.849885 3.776501 4.584321 14 C 1.559190 2.172192 2.168687 2.526107 2.970184 15 H 2.172192 3.054712 2.564639 2.676578 2.725394 16 H 2.168687 2.564639 2.397541 3.441574 3.849885 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.604758 3.595079 4.180536 0.000000 10 H 3.595078 3.874717 3.971775 1.074031 0.000000 11 H 4.180536 3.971777 4.665682 1.073557 1.824645 12 C 3.497094 3.398434 4.338312 1.315806 2.091376 13 H 4.005914 3.629453 4.921474 2.072405 3.041197 14 C 3.432185 3.641330 4.326965 2.503935 2.761639 15 H 3.698881 4.161002 4.408207 2.665056 2.498986 16 H 4.396832 4.512317 5.340633 3.282581 3.648625 11 12 13 14 15 11 H 0.000000 12 C 2.091759 0.000000 13 H 2.416173 1.076892 0.000000 14 C 3.485033 1.507806 2.197507 0.000000 15 H 3.730604 2.142496 3.061323 1.084240 0.000000 16 H 4.170657 2.134041 2.448816 1.085487 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097597 2.6927230 1.9816535 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9626685084 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=4687208. SCF Done: E(RHF) = -231.690307203 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D+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= 5.27D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-10 3.72D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-15 1.54D-08. Inverted reduced A of dimension 311 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 -0.000267755 -0.000043014 0.000117501 2 1 -0.000041251 0.000005046 -0.000010012 3 1 -0.000034311 0.000002224 0.000034945 4 6 -0.000168307 -0.000310911 0.000052171 5 1 -0.000054514 0.000031783 0.000052368 6 6 0.000772069 -0.001025112 0.000003311 7 1 0.000114901 -0.000152151 -0.000062487 8 1 0.000091396 -0.000092705 -0.000003280 9 6 0.000151862 0.001272885 0.000060662 10 1 0.000014704 0.000186910 0.000071465 11 1 0.000031773 0.000125735 0.000011809 12 6 -0.000292498 0.000187333 -0.000084076 13 1 -0.000024181 -0.000052889 -0.000057821 14 6 -0.000235921 -0.000092056 -0.000152378 15 1 -0.000034148 -0.000025265 0.000004792 16 1 -0.000023821 -0.000017813 -0.000038970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272885 RMS 0.000283593 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000010( 1) 3 H 1 -0.000045( 2) 2 -0.000037( 16) 4 C 1 -0.000203( 3) 2 -0.000121( 17) 3 0.000009( 30) 0 5 H 4 -0.000064( 4) 1 0.000071( 18) 2 -0.000068( 31) 0 6 C 4 -0.000613( 5) 1 -0.000839( 19) 2 0.000077( 32) 0 7 H 6 -0.000071( 6) 4 -0.000226( 20) 1 -0.000268( 33) 0 8 H 6 -0.000024( 7) 4 -0.000176( 21) 1 0.000167( 34) 0 9 C 6 0.001648( 8) 4 0.000212( 22) 1 0.000291( 35) 0 10 H 9 -0.000071( 9) 6 0.000360( 23) 4 -0.000124( 36) 0 11 H 9 -0.000024( 10) 6 0.000240( 24) 4 0.000098( 37) 0 12 C 9 -0.000613( 11) 6 0.000594( 25) 4 0.000700( 38) 0 13 H 12 -0.000064( 12) 9 -0.000093( 26) 6 0.000042( 39) 0 14 C 12 -0.000203( 13) 9 -0.000918( 27) 6 0.000078( 40) 0 15 H 14 -0.000010( 14) 12 -0.000066( 28) 9 -0.000046( 41) 0 16 H 14 -0.000045( 15) 12 0.000034( 29) 9 -0.000014( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001647937 RMS 0.000394717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42701 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271910 -0.441535 0.264808 2 1 0 1.146888 -0.576357 1.333371 3 1 0 2.317970 -0.612854 0.030590 4 6 0 0.415754 -1.424322 -0.493125 5 1 0 0.680493 -1.565937 -1.527396 6 6 0 -0.622497 -2.059584 0.006616 7 1 0 -0.924152 -1.933946 1.029843 8 1 0 -1.217829 -2.727205 -0.586952 9 6 0 -1.558872 1.474616 -0.157654 10 1 0 -1.623361 1.250790 -1.206234 11 1 0 -2.478277 1.736039 0.331032 12 6 0 -0.416391 1.424152 0.493081 13 1 0 -0.392938 1.643051 1.547306 14 6 0 0.904804 1.025253 -0.114091 15 1 0 0.867872 1.116645 -1.193868 16 1 0 1.686357 1.686673 0.246672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507758 2.142355 2.133350 0.000000 5 H 2.196827 3.062806 2.452962 1.076967 0.000000 6 C 2.504700 2.662887 3.277187 1.315776 2.072356 7 H 2.763197 2.494872 3.640763 2.091530 3.041346 8 H 3.485482 3.729032 4.165780 2.091627 2.415906 9 C 3.444334 3.708205 4.407139 3.523568 4.016953 10 H 3.662038 4.178796 4.531776 3.438421 3.653059 11 H 4.337062 4.415164 5.348976 4.363775 4.933014 12 C 2.526510 2.674315 3.440933 3.127118 3.771752 13 H 2.960071 2.709724 3.839083 3.771752 4.572051 14 C 1.558781 2.172304 2.168263 2.526510 2.960070 15 H 2.172304 3.054675 2.567732 2.674315 2.709723 16 H 2.168264 2.567732 2.394463 3.440933 3.839082 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.659830 3.664877 4.237442 0.000000 10 H 3.664875 3.953667 4.046284 1.074140 0.000000 11 H 4.237442 4.046286 4.727787 1.073527 1.824701 12 C 3.523569 3.438424 4.363776 1.315776 2.091530 13 H 4.016955 3.653063 4.933016 2.072356 3.041346 14 C 3.444335 3.662039 4.337063 2.504700 2.763197 15 H 3.708206 4.178797 4.415165 2.662887 2.494872 16 H 4.407140 4.531777 5.348977 3.277187 3.640763 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415906 1.076967 0.000000 14 C 3.485482 1.507758 2.196827 0.000000 15 H 3.729032 2.142355 3.062806 1.084267 0.000000 16 H 4.165780 2.133350 2.452961 1.085565 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465481 2.6475815 1.9649315 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6424436621 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=4687208. SCF Done: E(RHF) = -231.690488256 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D+01 2.30D+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= 5.19D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-07 6.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-10 3.62D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205004 -0.000041369 0.000049050 2 1 -0.000024948 -0.000000036 -0.000005859 3 1 -0.000022415 0.000000407 0.000015501 4 6 -0.000242295 -0.000269137 0.000042044 5 1 -0.000075183 0.000029820 0.000072740 6 6 0.000709247 -0.000801043 0.000052615 7 1 0.000124929 -0.000126617 -0.000081562 8 1 0.000070155 -0.000076873 0.000000907 9 6 0.000215946 0.001049152 0.000011446 10 1 0.000033569 0.000169123 0.000092541 11 1 0.000021983 0.000101582 0.000005473 12 6 -0.000336437 0.000113938 -0.000082115 13 1 -0.000040262 -0.000060781 -0.000080737 14 6 -0.000190095 -0.000064585 -0.000076409 15 1 -0.000022165 -0.000012599 0.000002597 16 1 -0.000017026 -0.000010983 -0.000018232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049152 RMS 0.000240563 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000006( 1) 3 H 1 -0.000027( 2) 2 -0.000010( 16) 4 C 1 -0.000178( 3) 2 -0.000040( 17) 3 -0.000002( 30) 0 5 H 4 -0.000086( 4) 1 0.000110( 18) 2 -0.000071( 31) 0 6 C 4 -0.000590( 5) 1 -0.000439( 19) 2 0.000007( 32) 0 7 H 6 -0.000093( 6) 4 -0.000239( 20) 1 -0.000224( 33) 0 8 H 6 -0.000018( 7) 4 -0.000133( 21) 1 0.000140( 34) 0 9 C 6 0.001336( 8) 4 0.000273( 22) 1 0.000120( 35) 0 10 H 9 -0.000093( 9) 6 0.000315( 23) 4 -0.000151( 36) 0 11 H 9 -0.000018( 10) 6 0.000196( 24) 4 0.000069( 37) 0 12 C 9 -0.000590( 11) 6 0.000550( 25) 4 0.000143( 38) 0 13 H 12 -0.000086( 12) 9 -0.000130( 26) 6 0.000034( 39) 0 14 C 12 -0.000178( 13) 9 -0.000555( 27) 6 0.000039( 40) 0 15 H 14 -0.000006( 14) 12 -0.000043( 28) 9 -0.000023( 41) 0 16 H 14 -0.000027( 15) 12 0.000009( 29) 9 -0.000004( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001335609 RMS 0.000302399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74107 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266781 -0.442493 0.265174 2 1 0 1.139833 -0.577380 1.333540 3 1 0 2.313528 -0.613195 0.033175 4 6 0 0.414062 -1.427260 -0.493973 5 1 0 0.669158 -1.553308 -1.532756 6 6 0 -0.608616 -2.083968 0.010080 7 1 0 -0.900303 -1.975018 1.038220 8 1 0 -1.200568 -2.753615 -0.584534 9 6 0 -1.558670 1.502777 -0.160144 10 1 0 -1.622291 1.298545 -1.212885 11 1 0 -2.476319 1.767602 0.329945 12 6 0 -0.419415 1.425825 0.493602 13 1 0 -0.397056 1.626278 1.551596 14 6 0 0.899976 1.023541 -0.115147 15 1 0 0.861334 1.114023 -1.194978 16 1 0 1.682710 1.684846 0.243526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142158 2.132735 0.000000 5 H 2.196273 3.064249 2.457622 1.077048 0.000000 6 C 2.505320 2.660532 3.271488 1.315753 2.072354 7 H 2.764505 2.490535 3.632271 2.091701 3.041541 8 H 3.485843 3.727262 4.160749 2.091519 2.415727 9 C 3.456608 3.720223 4.416857 3.547990 4.023300 10 H 3.682745 4.199131 4.549515 3.477583 3.672346 11 H 4.347357 4.425235 5.357136 4.386376 4.938839 12 C 2.527063 2.673870 3.440722 3.132105 3.763821 13 H 2.950093 2.695493 3.829896 3.763822 4.556293 14 C 1.558347 2.172366 2.167725 2.527063 2.950092 15 H 2.172366 3.054801 2.569145 2.673870 2.695492 16 H 2.167725 2.569146 2.392314 3.440722 3.829896 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.714340 3.736921 4.292461 0.000000 10 H 3.736920 4.037939 4.122217 1.074255 0.000000 11 H 4.292461 4.122218 4.785940 1.073499 1.824748 12 C 3.547991 3.477584 4.386376 1.315753 2.091701 13 H 4.023301 3.672348 4.938840 2.072354 3.041541 14 C 3.456609 3.682746 4.347358 2.505320 2.764505 15 H 3.720224 4.199132 4.425235 2.660532 2.490535 16 H 4.416857 4.549516 5.357136 3.271489 3.632271 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485843 1.507713 2.196273 0.000000 15 H 3.727262 2.142158 3.064249 1.084304 0.000000 16 H 4.160750 2.132735 2.457622 1.085653 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835875 2.6048438 1.9491527 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3414967534 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=4687208. SCF Done: E(RHF) = -231.690640120 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.29D+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= 5.10D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 1.16D-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= 7.68D-10 3.52D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.47D-08. Inverted reduced A of dimension 310 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 -0.000152326 -0.000037823 -0.000000743 2 1 -0.000012301 -0.000003400 -0.000003984 3 1 -0.000013674 -0.000000672 0.000001262 4 6 -0.000305346 -0.000242364 0.000034741 5 1 -0.000095507 0.000027977 0.000103484 6 6 0.000661064 -0.000613426 0.000089165 7 1 0.000137036 -0.000105266 -0.000112108 8 1 0.000051875 -0.000064909 0.000004361 9 6 0.000272785 0.000863854 -0.000024505 10 1 0.000050657 0.000155601 0.000125108 11 1 0.000012712 0.000082229 0.000000111 12 6 -0.000378106 0.000059084 -0.000082064 13 1 -0.000054655 -0.000068247 -0.000113885 14 6 -0.000149560 -0.000043134 -0.000020160 15 1 -0.000012755 -0.000003319 0.000002250 16 1 -0.000011899 -0.000006186 -0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863854 RMS 0.000211089 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000004( 1) 3 H 1 -0.000013( 2) 2 0.000009( 16) 4 C 1 -0.000154( 3) 2 0.000007( 17) 3 -0.000007( 30) 0 5 H 4 -0.000118( 4) 1 0.000147( 18) 2 -0.000070( 31) 0 6 C 4 -0.000584( 5) 1 -0.000125( 19) 2 -0.000006( 32) 0 7 H 6 -0.000125( 6) 4 -0.000254( 20) 1 -0.000187( 33) 0 8 H 6 -0.000012( 7) 4 -0.000098( 21) 1 0.000119( 34) 0 9 C 6 0.001081( 8) 4 0.000313( 22) 1 0.000023( 35) 0 10 H 9 -0.000125( 9) 6 0.000280( 23) 4 -0.000178( 36) 0 11 H 9 -0.000012( 10) 6 0.000161( 24) 4 0.000044( 37) 0 12 C 9 -0.000584( 11) 6 0.000533( 25) 4 -0.000258( 38) 0 13 H 12 -0.000118( 12) 9 -0.000165( 26) 6 0.000021( 39) 0 14 C 12 -0.000154( 13) 9 -0.000276( 27) 6 0.000006( 40) 0 15 H 14 -0.000004( 14) 12 -0.000025( 28) 9 -0.000006( 41) 0 16 H 14 -0.000013( 15) 12 -0.000008( 29) 9 0.000003( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001080820 RMS 0.000258914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.05506 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262374 -0.443584 0.264255 2 1 0 1.136013 -0.579711 1.332584 3 1 0 2.309224 -0.613660 0.031794 4 6 0 0.410918 -1.429239 -0.495081 5 1 0 0.653161 -1.538683 -1.538898 6 6 0 -0.594511 -2.107571 0.014960 7 1 0 -0.872975 -2.016287 1.048595 8 1 0 -1.184903 -2.778409 -0.579816 9 6 0 -1.557704 1.530422 -0.163980 10 1 0 -1.618079 1.348272 -1.221077 11 1 0 -2.474630 1.797050 0.326429 12 6 0 -0.423240 1.425935 0.494228 13 1 0 -0.404280 1.605425 1.556130 14 6 0 0.895535 1.022259 -0.114840 15 1 0 0.856774 1.114107 -1.194602 16 1 0 1.678609 1.683057 0.244326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752036 0.000000 4 C 1.507676 2.141920 2.132213 0.000000 5 H 2.195847 3.065645 2.462780 1.077132 0.000000 6 C 2.505798 2.658044 3.265536 1.315737 2.072388 7 H 2.765556 2.486047 3.623208 2.091875 3.041762 8 H 3.486120 3.725345 4.155613 2.091431 2.415623 9 C 3.468850 3.734765 4.425894 3.569971 4.024640 10 H 3.703238 4.221768 4.565367 3.515461 3.687011 11 H 4.357695 4.438252 5.365034 4.405702 4.938586 12 C 2.527703 2.675206 3.440952 3.134736 3.752492 13 H 2.940258 2.682777 3.822440 3.752493 4.536827 14 C 1.557877 2.172366 2.167083 2.527703 2.940257 15 H 2.172366 3.055104 2.568820 2.675206 2.682777 16 H 2.167083 2.568820 2.391183 3.440952 3.822439 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.767592 3.810293 4.344873 0.000000 10 H 3.810292 4.126360 4.198613 1.074373 0.000000 11 H 4.344873 4.198614 4.839370 1.073474 1.824789 12 C 3.569971 3.515462 4.405702 1.315737 2.091876 13 H 4.024641 3.687013 4.938587 2.072388 3.041762 14 C 3.468850 3.703238 4.357695 2.505798 2.765556 15 H 3.734766 4.221769 4.438252 2.658044 2.486048 16 H 4.425895 4.565367 5.365034 3.265537 3.623208 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077132 0.000000 14 C 3.486120 1.507676 2.195847 0.000000 15 H 3.725345 2.141920 3.065645 1.084354 0.000000 16 H 4.155614 2.132213 2.462779 1.085752 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204053 2.5650145 1.9345175 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0643611846 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=4687208. SCF Done: E(RHF) = -231.690770392 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.28D+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= 5.00D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 3.43D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.42D-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 -0.000109544 -0.000033510 -0.000033821 2 1 -0.000003100 -0.000005426 -0.000006082 3 1 -0.000009836 -0.000000555 -0.000007827 4 6 -0.000352826 -0.000228282 0.000029553 5 1 -0.000113390 0.000025826 0.000141810 6 6 0.000623187 -0.000463484 0.000114028 7 1 0.000148950 -0.000087511 -0.000150876 8 1 0.000037515 -0.000055556 0.000008309 9 6 0.000318192 0.000715930 -0.000048846 10 1 0.000064732 0.000144815 0.000165676 11 1 0.000005564 0.000067109 -0.000005326 12 6 -0.000412472 0.000023054 -0.000082543 13 1 -0.000066131 -0.000073969 -0.000154244 14 6 -0.000114979 -0.000026700 0.000018275 15 1 -0.000006143 0.000002947 0.000005442 16 1 -0.000009718 -0.000004688 0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715930 RMS 0.000193538 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000006( 1) 3 H 1 -0.000006( 2) 2 0.000023( 16) 4 C 1 -0.000132( 3) 2 0.000024( 17) 3 -0.000005( 30) 0 5 H 4 -0.000157( 4) 1 0.000180( 18) 2 -0.000063( 31) 0 6 C 4 -0.000589( 5) 1 0.000105( 19) 2 0.000031( 32) 0 7 H 6 -0.000166( 6) 4 -0.000267( 20) 1 -0.000158( 33) 0 8 H 6 -0.000007( 7) 4 -0.000068( 21) 1 0.000104( 34) 0 9 C 6 0.000882( 8) 4 0.000334( 22) 1 -0.000010( 35) 0 10 H 9 -0.000166( 9) 6 0.000251( 23) 4 -0.000200( 36) 0 11 H 9 -0.000007( 10) 6 0.000135( 24) 4 0.000023( 37) 0 12 C 9 -0.000589( 11) 6 0.000536( 25) 4 -0.000519( 38) 0 13 H 12 -0.000157( 12) 9 -0.000193( 26) 6 0.000005( 39) 0 14 C 12 -0.000132( 13) 9 -0.000075( 27) 6 -0.000023( 40) 0 15 H 14 -0.000006( 14) 12 -0.000011( 28) 9 0.000005( 41) 0 16 H 14 -0.000006( 15) 12 -0.000020( 29) 9 0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000881930 RMS 0.000249153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 10.36901 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258674 -0.444764 0.262224 2 1 0 1.135186 -0.583118 1.330663 3 1 0 2.305083 -0.614257 0.026862 4 6 0 0.406434 -1.430308 -0.496321 5 1 0 0.632929 -1.522376 -1.545417 6 6 0 -0.580323 -2.130196 0.020974 7 1 0 -0.842639 -2.057281 1.060392 8 1 0 -1.170856 -2.801454 -0.573151 9 6 0 -1.556033 1.557300 -0.168896 10 1 0 -1.610968 1.399309 -1.230281 11 1 0 -2.473206 1.824245 0.320834 12 6 0 -0.427777 1.424585 0.494843 13 1 0 -0.414344 1.580994 1.560552 14 6 0 0.891513 1.021369 -0.113344 15 1 0 0.854121 1.116581 -1.192923 16 1 0 1.674127 1.681342 0.248660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141654 2.131790 0.000000 5 H 2.195534 3.066970 2.468368 1.077209 0.000000 6 C 2.506151 2.655505 3.259398 1.315722 2.072440 7 H 2.766370 2.481531 3.613676 2.092040 3.041984 8 H 3.486324 3.723352 4.150422 2.091360 2.415571 9 C 3.480906 3.751364 4.434208 3.589469 4.021289 10 H 3.723308 4.246153 4.579335 3.551808 3.697381 11 H 4.367925 4.453723 5.372593 4.421785 4.932630 12 C 2.528378 2.678119 3.441570 3.135080 3.737959 13 H 2.930587 2.671568 3.816624 3.737959 4.513837 14 C 1.557371 2.172306 2.166359 2.528378 2.930587 15 H 2.172306 3.055563 2.566898 2.678119 2.671567 16 H 2.166359 2.566898 2.391040 3.441570 3.816623 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.819121 3.883977 4.394374 0.000000 10 H 3.883976 4.217289 4.274568 1.074484 0.000000 11 H 4.394374 4.274568 4.887987 1.073453 1.824824 12 C 3.589469 3.551809 4.421785 1.315722 2.092040 13 H 4.021290 3.697383 4.932631 2.072440 3.041984 14 C 3.480906 3.723309 4.367925 2.506151 2.766370 15 H 3.751364 4.246154 4.453723 2.655505 2.481531 16 H 4.434208 4.579336 5.372593 3.259398 3.613677 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077209 0.000000 14 C 3.486324 1.507648 2.195534 0.000000 15 H 3.723352 2.141654 3.066970 1.084414 0.000000 16 H 4.150422 2.131790 2.468368 1.085861 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568465 2.5282388 1.9210583 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8127440985 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=4687208. SCF Done: E(RHF) = -231.690885187 A.U. after 10 cycles Convg = 0.2634D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+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= 4.89D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 6.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 3.84D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.35D-08. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076196 -0.000029478 -0.000053498 2 1 0.000003129 -0.000006517 -0.000011785 3 1 -0.000010763 0.000000611 -0.000012576 4 6 -0.000382917 -0.000222493 0.000026238 5 1 -0.000126593 0.000022928 0.000181645 6 6 0.000591388 -0.000349397 0.000128767 7 1 0.000157947 -0.000072503 -0.000191289 8 1 0.000027397 -0.000047818 0.000013044 9 6 0.000349647 0.000601750 -0.000063609 10 1 0.000074725 0.000134898 0.000207404 11 1 0.000001351 0.000055528 -0.000011053 12 6 -0.000435817 0.000002937 -0.000082928 13 1 -0.000073773 -0.000076661 -0.000195522 14 6 -0.000086904 -0.000014260 0.000042205 15 1 -0.000002079 0.000006798 0.000011858 16 1 -0.000010543 -0.000006324 0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601750 RMS 0.000184252 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000012( 1) 3 H 1 -0.000005( 2) 2 0.000032( 16) 4 C 1 -0.000116( 3) 2 0.000017( 17) 3 0.000003( 30) 0 5 H 4 -0.000197( 4) 1 0.000204( 18) 2 -0.000051( 31) 0 6 C 4 -0.000596( 5) 1 0.000261( 19) 2 0.000104( 32) 0 7 H 6 -0.000207( 6) 4 -0.000274( 20) 1 -0.000133( 33) 0 8 H 6 -0.000006( 7) 4 -0.000043( 21) 1 0.000093( 34) 0 9 C 6 0.000733( 8) 4 0.000338( 22) 1 0.000005( 35) 0 10 H 9 -0.000207( 9) 6 0.000227( 23) 4 -0.000214( 36) 0 11 H 9 -0.000006( 10) 6 0.000114( 24) 4 0.000004( 37) 0 12 C 9 -0.000596( 11) 6 0.000553( 25) 4 -0.000665( 38) 0 13 H 12 -0.000197( 12) 9 -0.000212( 26) 6 -0.000013( 39) 0 14 C 12 -0.000116( 13) 9 0.000060( 27) 6 -0.000047( 40) 0 15 H 14 -0.000012( 14) 12 -0.000002( 28) 9 0.000013( 41) 0 16 H 14 -0.000005( 15) 12 -0.000027( 29) 9 0.000016( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000732579 RMS 0.000253106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68314 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255567 -0.445994 0.259335 2 1 0 1.136823 -0.587308 1.327991 3 1 0 2.301068 -0.614962 0.019087 4 6 0 0.400831 -1.430625 -0.497550 5 1 0 0.609193 -1.504826 -1.551874 6 6 0 -0.566112 -2.151844 0.027766 7 1 0 -0.809876 -2.097721 1.072934 8 1 0 -1.158200 -2.822897 -0.565011 9 6 0 -1.553757 1.583369 -0.174547 10 1 0 -1.601404 1.451099 -1.239892 11 1 0 -2.471988 1.849408 0.313655 12 6 0 -0.432897 1.422026 0.495330 13 1 0 -0.426786 1.553741 1.564504 14 6 0 0.887864 1.020787 -0.110923 15 1 0 0.853094 1.120934 -1.190208 16 1 0 1.669332 1.679684 0.255825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141371 2.131460 0.000000 5 H 2.195314 3.068201 2.474311 1.077274 0.000000 6 C 2.506404 2.652989 3.253122 1.315710 2.072496 7 H 2.766984 2.477103 3.603767 2.092187 3.042187 8 H 3.486472 3.721350 4.145200 2.091303 2.415551 9 C 3.492688 3.769440 4.441827 3.606786 4.014017 10 H 3.742850 4.271653 4.591614 3.586691 3.704263 11 H 4.377954 4.471015 5.379772 4.435060 4.921865 12 C 2.529052 2.682307 3.442483 3.133454 3.720680 13 H 2.921082 2.661748 3.812188 3.720680 4.487749 14 C 1.556838 2.172193 2.165576 2.529052 2.921082 15 H 2.172193 3.056128 2.563661 2.682307 2.661748 16 H 2.165576 2.563661 2.391763 3.442483 3.812187 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.868874 3.957270 4.441183 0.000000 10 H 3.957270 4.309270 4.349591 1.074582 0.000000 11 H 4.441183 4.349591 4.932395 1.073436 1.824849 12 C 3.606787 3.586692 4.435060 1.315710 2.092187 13 H 4.014017 3.704264 4.921865 2.072496 3.042187 14 C 3.492688 3.742851 4.377954 2.506404 2.766984 15 H 3.769440 4.271653 4.471015 2.652989 2.477103 16 H 4.441827 4.591615 5.379772 3.253122 3.603767 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486472 1.507629 2.195314 0.000000 15 H 3.721350 2.141371 3.068201 1.084479 0.000000 16 H 4.145200 2.131460 2.474311 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931593 2.4942493 1.9086293 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5849669491 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=4687208. SCF Done: E(RHF) = -231.690988925 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D+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= 4.78D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.07D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 6.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 3.81D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-15 1.25D-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 -0.000051444 -0.000026230 -0.000063657 2 1 0.000007021 -0.000006984 -0.000019112 3 1 -0.000014615 0.000002256 -0.000014303 4 6 -0.000398259 -0.000221449 0.000024997 5 1 -0.000134222 0.000018949 0.000217653 6 6 0.000563768 -0.000265094 0.000135140 7 1 0.000162573 -0.000059310 -0.000227751 8 1 0.000020947 -0.000041313 0.000017946 9 6 0.000368775 0.000515169 -0.000070570 10 1 0.000080574 0.000124515 0.000244590 11 1 -0.000000309 0.000046847 -0.000016517 12 6 -0.000448611 -0.000005651 -0.000083635 13 1 -0.000077666 -0.000075770 -0.000232327 14 6 -0.000065367 -0.000005096 0.000055569 15 1 0.000000084 0.000008889 0.000019604 16 1 -0.000013249 -0.000009728 0.000012374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563768 RMS 0.000179462 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000019( 1) 3 H 1 -0.000008( 2) 2 0.000039( 16) 4 C 1 -0.000105( 3) 2 -0.000006( 17) 3 0.000014( 30) 0 5 H 4 -0.000232( 4) 1 0.000220( 18) 2 -0.000035( 31) 0 6 C 4 -0.000600( 5) 1 0.000357( 19) 2 0.000200( 32) 0 7 H 6 -0.000245( 6) 4 -0.000272( 20) 1 -0.000112( 33) 0 8 H 6 -0.000006( 7) 4 -0.000024( 21) 1 0.000085( 34) 0 9 C 6 0.000623( 8) 4 0.000331( 22) 1 0.000054( 35) 0 10 H 9 -0.000245( 9) 6 0.000203( 23) 4 -0.000220( 36) 0 11 H 9 -0.000006( 10) 6 0.000100( 24) 4 -0.000010( 37) 0 12 C 9 -0.000600( 11) 6 0.000577( 25) 4 -0.000727( 38) 0 13 H 12 -0.000232( 12) 9 -0.000220( 26) 6 -0.000033( 39) 0 14 C 12 -0.000105( 13) 9 0.000144( 27) 6 -0.000067( 40) 0 15 H 14 -0.000019( 14) 12 0.000005( 28) 9 0.000017( 41) 0 16 H 14 -0.000008( 15) 12 -0.000030( 29) 9 0.000021( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000727017 RMS 0.000259250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99732 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252897 -0.447244 0.255847 2 1 0 1.140312 -0.591999 1.324775 3 1 0 2.297107 -0.615742 0.009229 4 6 0 0.394356 -1.430387 -0.498644 5 1 0 0.582740 -1.486479 -1.557885 6 6 0 -0.551886 -2.172626 0.034999 7 1 0 -0.775241 -2.137474 1.085608 8 1 0 -1.146602 -2.843020 -0.555862 9 6 0 -1.550980 1.608711 -0.180602 10 1 0 -1.589876 1.503232 -1.249370 11 1 0 -2.470889 1.872935 0.305385 12 6 0 -0.438472 1.418557 0.495590 13 1 0 -0.441105 1.524461 1.567692 14 6 0 0.884504 1.020420 -0.107853 15 1 0 0.853335 1.126625 -1.186734 16 1 0 1.664280 1.678047 0.265059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141075 2.131207 0.000000 5 H 2.195164 3.069318 2.480541 1.077324 0.000000 6 C 2.506583 2.650554 3.246739 1.315700 2.072548 7 H 2.767441 2.472861 3.593548 2.092316 3.042362 8 H 3.486576 3.719391 4.139955 2.091257 2.415549 9 C 3.504163 3.788448 4.448820 3.622375 4.003731 10 H 3.761834 4.297691 4.602474 3.620345 3.708614 11 H 4.387741 4.489525 5.386559 4.446126 4.907351 12 C 2.529707 2.687460 3.443590 3.130270 3.701198 13 H 2.911734 2.653166 3.808816 3.701198 4.459064 14 C 1.556286 2.172039 2.164759 2.529707 2.911734 15 H 2.172039 3.056747 2.559424 2.687460 2.653166 16 H 2.164759 2.559424 2.393197 3.443590 3.808816 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.917037 4.029759 4.485782 0.000000 10 H 4.029759 4.401193 4.423500 1.074664 0.000000 11 H 4.485782 4.423500 4.973501 1.073421 1.824863 12 C 3.622375 3.620345 4.446126 1.315700 2.092316 13 H 4.003732 3.708614 4.907351 2.072548 3.042362 14 C 3.504164 3.761834 4.387741 2.506583 2.767441 15 H 3.788448 4.297691 4.489525 2.650554 2.472861 16 H 4.448820 4.602474 5.386559 3.246739 3.593548 11 12 13 14 15 11 H 0.000000 12 C 2.091258 0.000000 13 H 2.415549 1.077324 0.000000 14 C 3.486576 1.507621 2.195164 0.000000 15 H 3.719391 2.141075 3.069318 1.084544 0.000000 16 H 4.139955 2.131207 2.480541 1.086088 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298039 2.4625923 1.8970069 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3776402947 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=4687208. SCF Done: E(RHF) = -231.691084361 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D+01 2.22D+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= 4.66D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 6.14D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.67D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.26D-08. Inverted reduced A of dimension 309 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 -0.000033951 -0.000023760 -0.000067708 2 1 0.000009208 -0.000007034 -0.000026091 3 1 -0.000019342 0.000003837 -0.000014254 4 6 -0.000402764 -0.000222619 0.000025712 5 1 -0.000136566 0.000013860 0.000246843 6 6 0.000539166 -0.000203134 0.000135111 7 1 0.000162643 -0.000047244 -0.000257174 8 1 0.000017127 -0.000035980 0.000022261 9 6 0.000378537 0.000449230 -0.000071569 10 1 0.000082860 0.000113080 0.000274175 11 1 -0.000000372 0.000040473 -0.000021101 12 6 -0.000452963 -0.000006857 -0.000084963 13 1 -0.000078456 -0.000071522 -0.000261733 14 6 -0.000049657 0.000001339 0.000061918 15 1 0.000001037 0.000009781 0.000026800 16 1 -0.000016508 -0.000013450 0.000011772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539166 RMS 0.000176429 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000026( 1) 3 H 1 -0.000012( 2) 2 0.000042( 16) 4 C 1 -0.000097( 3) 2 -0.000040( 17) 3 0.000026( 30) 0 5 H 4 -0.000259( 4) 1 0.000227( 18) 2 -0.000016( 31) 0 6 C 4 -0.000600( 5) 1 0.000408( 19) 2 0.000307( 32) 0 7 H 6 -0.000274( 6) 4 -0.000264( 20) 1 -0.000093( 33) 0 8 H 6 -0.000008( 7) 4 -0.000010( 21) 1 0.000079( 34) 0 9 C 6 0.000543( 8) 4 0.000318( 22) 1 0.000126( 35) 0 10 H 9 -0.000274( 9) 6 0.000180( 23) 4 -0.000219( 36) 0 11 H 9 -0.000008( 10) 6 0.000089( 24) 4 -0.000021( 37) 0 12 C 9 -0.000600( 11) 6 0.000608( 25) 4 -0.000731( 38) 0 13 H 12 -0.000259( 12) 9 -0.000220( 26) 6 -0.000052( 39) 0 14 C 12 -0.000097( 13) 9 0.000192( 27) 6 -0.000080( 40) 0 15 H 14 -0.000026( 14) 12 0.000008( 28) 9 0.000019( 41) 0 16 H 14 -0.000012( 15) 12 -0.000032( 29) 9 0.000025( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000731487 RMS 0.000263989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 11.31149 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250516 -0.448495 0.251973 2 1 0 1.145112 -0.596973 1.321186 3 1 0 2.293128 -0.616571 -0.002071 4 6 0 0.387220 -1.429778 -0.499513 5 1 0 0.554225 -1.467695 -1.563173 6 6 0 -0.537609 -2.192707 0.042415 7 1 0 -0.739148 -2.176541 1.097956 8 1 0 -1.135724 -2.862145 -0.546069 9 6 0 -1.547786 1.633477 -0.186808 10 1 0 -1.576798 1.555485 -1.258313 11 1 0 -2.469828 1.895261 0.296419 12 6 0 -0.444399 1.414445 0.495554 13 1 0 -0.456880 1.493799 1.569913 14 6 0 0.881341 1.020184 -0.104363 15 1 0 0.854512 1.133202 -1.182731 16 1 0 1.659001 1.676394 0.275718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140773 2.131018 0.000000 5 H 2.195073 3.070314 2.487013 1.077358 0.000000 6 C 2.506708 2.648239 3.240255 1.315696 2.072596 7 H 2.767778 2.468866 3.583052 2.092431 3.042513 8 H 3.486649 3.717507 4.134678 2.091220 2.415558 9 C 3.515343 3.807973 4.455274 3.636697 3.991253 10 H 3.780292 4.323851 4.612190 3.653073 3.711309 11 H 4.397287 4.508789 5.392973 4.455572 4.890036 12 C 2.530339 2.693328 3.444809 3.125916 3.679991 13 H 2.902529 2.645671 3.806224 3.679991 4.428206 14 C 1.555726 2.171857 2.163926 2.530339 2.902529 15 H 2.171857 3.057377 2.554463 2.693328 2.645671 16 H 2.163926 2.554463 2.395198 3.444809 3.806224 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824868 0.000000 9 C 3.963924 4.101311 4.528739 0.000000 10 H 4.101311 4.492403 4.496364 1.074731 0.000000 11 H 4.528739 4.496364 5.012238 1.073407 1.824868 12 C 3.636698 3.653073 4.455572 1.315696 2.092431 13 H 3.991253 3.711309 4.890037 2.072596 3.042513 14 C 3.515343 3.780292 4.397287 2.506708 2.767778 15 H 3.807973 4.323851 4.508789 2.648240 2.468866 16 H 4.455274 4.612190 5.392973 3.240255 3.583052 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 3.717507 2.140773 3.070314 1.084606 0.000000 16 H 4.134678 2.131018 2.487013 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673098 2.4327731 1.8859565 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1867928992 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=4687208. SCF Done: E(RHF) = -231.691173140 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D+01 2.20D+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= 4.55D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 6.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.73D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-15 1.33D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021978 -0.000021841 -0.000068042 2 1 0.000010226 -0.000006798 -0.000031737 3 1 -0.000023693 0.000005089 -0.000013274 4 6 -0.000400607 -0.000225212 0.000028097 5 1 -0.000134799 0.000007793 0.000269405 6 6 0.000517163 -0.000155809 0.000130400 7 1 0.000159040 -0.000035784 -0.000279821 8 1 0.000014953 -0.000031710 0.000025599 9 6 0.000382636 0.000397104 -0.000068097 10 1 0.000082566 0.000100575 0.000296551 11 1 0.000000319 0.000035805 -0.000024542 12 6 -0.000452098 -0.000003454 -0.000087139 13 1 -0.000077061 -0.000064607 -0.000284075 14 6 -0.000038477 0.000005629 0.000063856 15 1 0.000001301 0.000009888 0.000032535 16 1 -0.000019490 -0.000016669 0.000010284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517163 RMS 0.000173903 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000032( 1) 3 H 1 -0.000016( 2) 2 0.000044( 16) 4 C 1 -0.000092( 3) 2 -0.000080( 17) 3 0.000038( 30) 0 5 H 4 -0.000280( 4) 1 0.000228( 18) 2 0.000004( 31) 0 6 C 4 -0.000595( 5) 1 0.000428( 19) 2 0.000420( 32) 0 7 H 6 -0.000297( 6) 4 -0.000250( 20) 1 -0.000074( 33) 0 8 H 6 -0.000010( 7) 4 0.000000( 21) 1 0.000075( 34) 0 9 C 6 0.000483( 8) 4 0.000303( 22) 1 0.000214( 35) 0 10 H 9 -0.000297( 9) 6 0.000155( 23) 4 -0.000212( 36) 0 11 H 9 -0.000010( 10) 6 0.000081( 24) 4 -0.000029( 37) 0 12 C 9 -0.000595( 11) 6 0.000643( 25) 4 -0.000699( 38) 0 13 H 12 -0.000280( 12) 9 -0.000213( 26) 6 -0.000072( 39) 0 14 C 12 -0.000092( 13) 9 0.000215( 27) 6 -0.000089( 40) 0 15 H 14 -0.000032( 14) 12 0.000010( 28) 9 0.000020( 41) 0 16 H 14 -0.000016( 15) 12 -0.000032( 29) 9 0.000028( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000698746 RMS 0.000267796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.62563 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248304 -0.449739 0.247868 2 1 0 1.150811 -0.602077 1.317347 3 1 0 2.289067 -0.617429 -0.014335 4 6 0 0.379581 -1.428943 -0.500094 5 1 0 0.524133 -1.448739 -1.567550 6 6 0 -0.523235 -2.212246 0.049833 7 1 0 -0.701879 -2.214965 1.109666 8 1 0 -1.125287 -2.880552 -0.535891 9 6 0 -1.544239 1.657822 -0.192986 10 1 0 -1.562473 1.607745 -1.266451 11 1 0 -2.468738 1.916760 0.287040 12 6 0 -0.450609 1.409896 0.495176 13 1 0 -0.473805 1.462235 1.571035 14 6 0 0.878296 1.020019 -0.100621 15 1 0 0.856362 1.140330 -1.178369 16 1 0 1.653514 1.674692 0.287321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140466 2.130881 0.000000 5 H 2.195032 3.071187 2.493701 1.077380 0.000000 6 C 2.506791 2.646066 3.233667 1.315698 2.072644 7 H 2.768020 2.465157 3.572290 2.092538 3.042646 8 H 3.486698 3.715718 4.129353 2.091191 2.415573 9 C 3.526253 3.827733 4.461269 3.650139 3.977223 10 H 3.798272 4.349854 4.620991 3.685152 3.713041 11 H 4.406615 4.528488 5.399042 4.463881 4.870664 12 C 2.530950 2.699730 3.446081 3.120702 3.657424 13 H 2.893454 2.639151 3.804190 3.657424 4.395493 14 C 1.555165 2.171656 2.163090 2.530950 2.893454 15 H 2.171656 3.057986 2.548988 2.699730 2.639151 16 H 2.163090 2.548988 2.397654 3.446081 3.804190 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 4.009842 4.171924 4.570551 0.000000 10 H 4.171924 4.582539 4.568332 1.074787 0.000000 11 H 4.570551 4.568332 5.049384 1.073393 1.824867 12 C 3.650139 3.685153 4.463881 1.315698 2.092538 13 H 3.977223 3.713042 4.870664 2.072644 3.042646 14 C 3.526253 3.798272 4.406615 2.506791 2.768020 15 H 3.827733 4.349854 4.528488 2.646066 2.465157 16 H 4.461269 4.620991 5.399042 3.233667 3.572290 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415573 1.077380 0.000000 14 C 3.486698 1.507636 2.195032 0.000000 15 H 3.715718 2.140466 3.071187 1.084664 0.000000 16 H 4.129353 2.130881 2.493701 1.086305 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061596 2.4043722 1.8752811 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0089206412 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=4687208. SCF Done: E(RHF) = -231.691256119 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D+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= 4.43D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 6.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 3.74D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-15 1.38D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013831 -0.000020226 -0.000066044 2 1 0.000010452 -0.000006356 -0.000035893 3 1 -0.000027219 0.000005969 -0.000011802 4 6 -0.000394356 -0.000228909 0.000031668 5 1 -0.000130029 0.000000943 0.000286633 6 6 0.000496788 -0.000116984 0.000122307 7 1 0.000152687 -0.000024571 -0.000297073 8 1 0.000013711 -0.000028260 0.000027926 9 6 0.000383462 0.000353037 -0.000061358 10 1 0.000080484 0.000087100 0.000313219 11 1 0.000001272 0.000032279 -0.000026889 12 6 -0.000448119 0.000002987 -0.000090002 13 1 -0.000074167 -0.000055701 -0.000300772 14 6 -0.000030430 0.000008357 0.000062980 15 1 0.000001180 0.000009475 0.000036698 16 1 -0.000021885 -0.000019137 0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496788 RMS 0.000171353 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000036( 1) 3 H 1 -0.000020( 2) 2 0.000044( 16) 4 C 1 -0.000087( 3) 2 -0.000125( 17) 3 0.000050( 30) 0 5 H 4 -0.000295( 4) 1 0.000224( 18) 2 0.000025( 31) 0 6 C 4 -0.000588( 5) 1 0.000427( 19) 2 0.000536( 32) 0 7 H 6 -0.000313( 6) 4 -0.000232( 20) 1 -0.000056( 33) 0 8 H 6 -0.000012( 7) 4 0.000007( 21) 1 0.000071( 34) 0 9 C 6 0.000436( 8) 4 0.000290( 22) 1 0.000312( 35) 0 10 H 9 -0.000313( 9) 6 0.000130( 23) 4 -0.000201( 36) 0 11 H 9 -0.000012( 10) 6 0.000074( 24) 4 -0.000034( 37) 0 12 C 9 -0.000588( 11) 6 0.000684( 25) 4 -0.000642( 38) 0 13 H 12 -0.000295( 12) 9 -0.000201( 26) 6 -0.000091( 39) 0 14 C 12 -0.000087( 13) 9 0.000222( 27) 6 -0.000094( 40) 0 15 H 14 -0.000036( 14) 12 0.000011( 28) 9 0.000019( 41) 0 16 H 14 -0.000020( 15) 12 -0.000031( 29) 9 0.000030( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000684287 RMS 0.000271976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.93996 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246171 -0.450973 0.243635 2 1 0 1.157116 -0.607210 1.313341 3 1 0 2.284876 -0.618306 -0.027237 4 6 0 0.371547 -1.427990 -0.500349 5 1 0 0.492790 -1.429791 -1.570897 6 6 0 -0.508717 -2.231377 0.057140 7 1 0 -0.663602 -2.252815 1.120539 8 1 0 -1.115074 -2.898470 -0.525494 9 6 0 -1.540379 1.681881 -0.199020 10 1 0 -1.547105 1.659980 -1.273609 11 1 0 -2.467569 1.937731 0.277430 12 6 0 -0.457056 1.405059 0.494429 13 1 0 -0.491674 1.430091 1.570975 14 6 0 0.875308 1.019880 -0.096743 15 1 0 0.858697 1.147780 -1.173765 16 1 0 1.647823 1.672918 0.299539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507661 2.140157 2.130786 0.000000 5 H 2.195039 3.071938 2.500593 1.077393 0.000000 6 C 2.506840 2.644042 3.226961 1.315709 2.072694 7 H 2.768181 2.461748 3.561254 2.092642 3.042769 8 H 3.486729 3.714032 4.123963 2.091169 2.415598 9 C 3.536930 3.847551 4.466872 3.662999 3.962112 10 H 3.815829 4.375531 4.629051 3.716815 3.714329 11 H 4.415758 4.548425 5.404801 4.471420 4.849767 12 C 2.531549 2.706547 3.447366 3.114857 3.633753 13 H 2.884500 2.633529 3.802557 3.633753 4.361130 14 C 1.554608 2.171445 2.162260 2.531549 2.884500 15 H 2.171445 3.058552 2.543143 2.706547 2.633529 16 H 2.162260 2.543143 2.400485 3.447366 3.802557 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073380 1.824862 0.000000 9 C 4.055063 4.241675 4.611625 0.000000 10 H 4.241675 4.671455 4.639590 1.074834 0.000000 11 H 4.611625 4.639590 5.085545 1.073380 1.824862 12 C 3.662999 3.716816 4.471420 1.315709 2.092642 13 H 3.962112 3.714329 4.849767 2.072694 3.042769 14 C 3.536930 3.815829 4.415758 2.506840 2.768181 15 H 3.847552 4.375531 4.548425 2.644042 2.461748 16 H 4.466872 4.629051 5.404801 3.226961 3.561254 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195039 0.000000 15 H 3.714032 2.140157 3.071938 1.084718 0.000000 16 H 4.123963 2.130786 2.500593 1.086406 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467749 2.3770564 1.8648257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8411576631 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=4687208. SCF Done: E(RHF) = -231.691333609 A.U. after 10 cycles Convg = 0.2415D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.15D+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= 4.31D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-05 9.61D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 7.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 3.71D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-15 1.46D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008110 -0.000018712 -0.000062375 2 1 0.000010124 -0.000005753 -0.000038793 3 1 -0.000029911 0.000006544 -0.000010009 4 6 -0.000385448 -0.000233831 0.000035953 5 1 -0.000123092 -0.000006579 0.000300223 6 6 0.000476947 -0.000081910 0.000111621 7 1 0.000144313 -0.000013280 -0.000310730 8 1 0.000012947 -0.000025337 0.000029375 9 6 0.000382545 0.000312395 -0.000052109 10 1 0.000077171 0.000072674 0.000326066 11 1 0.000002260 0.000029415 -0.000028323 12 6 -0.000442381 0.000011837 -0.000093273 13 1 -0.000070218 -0.000045260 -0.000313608 14 6 -0.000024297 0.000010021 0.000060131 15 1 0.000000826 0.000008690 0.000039551 16 1 -0.000023676 -0.000020914 0.000006299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476947 RMS 0.000168662 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000039( 1) 3 H 1 -0.000023( 2) 2 0.000043( 16) 4 C 1 -0.000083( 3) 2 -0.000175( 17) 3 0.000063( 30) 0 5 H 4 -0.000305( 4) 1 0.000216( 18) 2 0.000048( 31) 0 6 C 4 -0.000578( 5) 1 0.000412( 19) 2 0.000657( 32) 0 7 H 6 -0.000326( 6) 4 -0.000211( 20) 1 -0.000037( 33) 0 8 H 6 -0.000014( 7) 4 0.000011( 21) 1 0.000068( 34) 0 9 C 6 0.000395( 8) 4 0.000278( 22) 1 0.000420( 35) 0 10 H 9 -0.000326( 9) 6 0.000103( 23) 4 -0.000187( 36) 0 11 H 9 -0.000014( 10) 6 0.000069( 24) 4 -0.000037( 37) 0 12 C 9 -0.000578( 11) 6 0.000731( 25) 4 -0.000567( 38) 0 13 H 12 -0.000305( 12) 9 -0.000185( 26) 6 -0.000110( 39) 0 14 C 12 -0.000083( 13) 9 0.000218( 27) 6 -0.000096( 40) 0 15 H 14 -0.000039( 14) 12 0.000011( 28) 9 0.000018( 41) 0 16 H 14 -0.000023( 15) 12 -0.000030( 29) 9 0.000030( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000730784 RMS 0.000277946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31326 NET REACTION COORDINATE UP TO THIS POINT = 12.25322 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244062 -0.452193 0.239365 2 1 0 1.163792 -0.612282 1.309246 3 1 0 2.280536 -0.619192 -0.040489 4 6 0 0.363233 -1.427004 -0.500253 5 1 0 0.460571 -1.411072 -1.573122 6 6 0 -0.494081 -2.250115 0.064224 7 1 0 -0.624605 -2.289969 1.130394 8 1 0 -1.104975 -2.915988 -0.515034 9 6 0 -1.536251 1.705651 -0.204805 10 1 0 -1.530905 1.711937 -1.279643 11 1 0 -2.466289 1.958300 0.267759 12 6 0 -0.463682 1.400067 0.493297 13 1 0 -0.510264 1.397746 1.569681 14 6 0 0.872342 1.019738 -0.092824 15 1 0 0.861369 1.155359 -1.169023 16 1 0 1.641957 1.671067 0.312084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.086502 1.751842 0.000000 4 C 1.507697 2.139849 2.130727 0.000000 5 H 2.195089 3.072561 2.507650 1.077394 0.000000 6 C 2.506858 2.642181 3.220151 1.315725 2.072741 7 H 2.768262 2.458656 3.549974 2.092736 3.042872 8 H 3.486743 3.712460 4.118513 2.091154 2.415628 9 C 3.547354 3.867221 4.472109 3.675440 3.946334 10 H 3.832921 4.400651 4.636459 3.748088 3.715547 11 H 4.424701 4.568377 5.410252 4.478428 4.827838 12 C 2.532141 2.713668 3.448634 3.108579 3.609271 13 H 2.875704 2.628783 3.801217 3.609271 4.325412 14 C 1.554061 2.171229 2.161444 2.532141 2.875704 15 H 2.171229 3.059058 2.537057 2.713668 2.628783 16 H 2.161444 2.537057 2.403618 3.448634 3.801217 6 7 8 9 10 6 C 0.000000 7 H 1.074870 0.000000 8 H 1.073367 1.824853 0.000000 9 C 4.099583 4.310318 4.652073 0.000000 10 H 4.310318 4.758667 4.709961 1.074870 0.000000 11 H 4.652073 4.709961 5.120998 1.073367 1.824853 12 C 3.675440 3.748088 4.478428 1.315725 2.092736 13 H 3.946334 3.715547 4.827838 2.072741 3.042872 14 C 3.547354 3.832921 4.424701 2.506858 2.768262 15 H 3.867221 4.400651 4.568377 2.642181 2.458656 16 H 4.472109 4.636459 5.410252 3.220151 3.549974 11 12 13 14 15 11 H 0.000000 12 C 2.091154 0.000000 13 H 2.415628 1.077394 0.000000 14 C 3.486743 1.507697 2.195089 0.000000 15 H 3.712460 2.139849 3.072561 1.084766 0.000000 16 H 4.118513 2.130727 2.507650 1.086502 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893145 2.3507059 1.8545259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6822868166 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=4687208. SCF Done: E(RHF) = -231.691405146 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.13D+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= 4.19D-01 1.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-05 9.37D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-07 7.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.87D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.49D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004105 -0.000017170 -0.000057358 2 1 0.000009364 -0.000005029 -0.000040367 3 1 -0.000031622 0.000006813 -0.000008021 4 6 -0.000371866 -0.000237501 0.000040061 5 1 -0.000113785 -0.000014279 0.000308285 6 6 0.000454113 -0.000049836 0.000098962 7 1 0.000133536 -0.000002177 -0.000318772 8 1 0.000012391 -0.000022680 0.000029934 9 6 0.000377313 0.000272795 -0.000041394 10 1 0.000072425 0.000057409 0.000333033 11 1 0.000003178 0.000026855 -0.000028856 12 6 -0.000432034 0.000021924 -0.000095724 13 1 -0.000065035 -0.000033674 -0.000320667 14 6 -0.000019450 0.000010853 0.000055727 15 1 0.000000333 0.000007629 0.000041039 16 1 -0.000024754 -0.000021932 0.000004118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454113 RMS 0.000164628 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000040( 1) 3 H 1 -0.000026( 2) 2 0.000041( 16) 4 C 1 -0.000078( 3) 2 -0.000224( 17) 3 0.000074( 30) 0 5 H 4 -0.000311( 4) 1 0.000205( 18) 2 0.000070( 31) 0 6 C 4 -0.000561( 5) 1 0.000385( 19) 2 0.000771( 32) 0 7 H 6 -0.000333( 6) 4 -0.000186( 20) 1 -0.000019( 33) 0 8 H 6 -0.000015( 7) 4 0.000014( 21) 1 0.000064( 34) 0 9 C 6 0.000357( 8) 4 0.000266( 22) 1 0.000527( 35) 0 10 H 9 -0.000333( 9) 6 0.000076( 23) 4 -0.000170( 36) 0 11 H 9 -0.000015( 10) 6 0.000064( 24) 4 -0.000038( 37) 0 12 C 9 -0.000561( 11) 6 0.000774( 25) 4 -0.000479( 38) 0 13 H 12 -0.000311( 12) 9 -0.000166( 26) 6 -0.000128( 39) 0 14 C 12 -0.000078( 13) 9 0.000205( 27) 6 -0.000096( 40) 0 15 H 14 -0.000040( 14) 12 0.000011( 28) 9 0.000016( 41) 0 16 H 14 -0.000026( 15) 12 -0.000027( 29) 9 0.000029( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000773722 RMS 0.000284073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 12.56748 # OF POINTS ALONG THE PATH = 86 # 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 1.241911 -0.453406 0.235088 2 1 0 1.170714 -0.617274 1.305085 3 1 0 2.275997 -0.620090 -0.053991 4 6 0 0.354653 -1.426048 -0.499788 5 1 0 0.427477 -1.392579 -1.574195 6 6 0 -0.479210 -2.268658 0.071078 7 1 0 -0.584752 -2.326695 1.139215 8 1 0 -1.094801 -2.933352 -0.504527 9 6 0 -1.531854 1.729361 -0.210325 10 1 0 -1.513889 1.763913 -1.284525 11 1 0 -2.464863 1.978774 0.258054 12 6 0 -0.470504 1.394981 0.491767 13 1 0 -0.529569 1.365202 1.567126 14 6 0 0.869343 1.019571 -0.088904 15 1 0 0.864283 1.162989 -1.164181 16 1 0 1.635881 1.669119 0.324851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086593 1.751784 0.000000 4 C 1.507747 2.139542 2.130697 0.000000 5 H 2.195189 3.073069 2.514913 1.077392 0.000000 6 C 2.506849 2.640471 3.213189 1.315753 2.072805 7 H 2.768276 2.455869 3.538379 2.092839 3.042988 8 H 3.486744 3.710993 4.112961 2.091149 2.415678 9 C 3.557617 3.886777 4.477063 3.687723 3.930093 10 H 3.849696 4.425294 4.643374 3.779300 3.717022 11 H 4.433532 4.588372 5.415462 4.485176 4.805080 12 C 2.532742 2.721075 3.449874 3.101978 3.584001 13 H 2.867020 2.624850 3.800080 3.584001 4.288263 14 C 1.553524 2.171011 2.160644 2.532742 2.867020 15 H 2.171011 3.059495 2.530776 2.721075 2.624850 16 H 2.160644 2.530776 2.407020 3.449874 3.800080 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 4.143839 4.378338 4.692383 0.000000 10 H 4.378338 4.844676 4.779992 1.074906 0.000000 11 H 4.692383 4.779992 5.156315 1.073356 1.824848 12 C 3.687723 3.779300 4.485176 1.315753 2.092839 13 H 3.930093 3.717022 4.805080 2.072805 3.042988 14 C 3.557617 3.849696 4.433532 2.506849 2.768276 15 H 3.886777 4.425294 4.588372 2.640471 2.455869 16 H 4.477063 4.643374 5.415462 3.213189 3.538379 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415678 1.077392 0.000000 14 C 3.486744 1.507747 2.195189 0.000000 15 H 3.710993 2.139542 3.073069 1.084811 0.000000 16 H 4.112961 2.130697 2.514913 1.086593 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343085 2.3249640 1.8442268 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5291170971 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=4687208. SCF Done: E(RHF) = -231.691470574 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.10D+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= 4.07D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-05 9.14D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 7.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 3.90D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-15 1.51D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000539 -0.000015444 -0.000050885 2 1 0.000008260 -0.000004157 -0.000041468 3 1 -0.000032914 0.000006987 -0.000005665 4 6 -0.000358560 -0.000245108 0.000044478 5 1 -0.000103650 -0.000023003 0.000317685 6 6 0.000431667 -0.000013316 0.000084079 7 1 0.000122032 0.000009985 -0.000328579 8 1 0.000011828 -0.000020072 0.000029954 9 6 0.000374343 0.000229459 -0.000028270 10 1 0.000067358 0.000040803 0.000341692 11 1 0.000003997 0.000024316 -0.000028858 12 6 -0.000423845 0.000035295 -0.000098652 13 1 -0.000059481 -0.000020743 -0.000328981 14 6 -0.000014700 0.000011358 0.000049830 15 1 -0.000000321 0.000006286 0.000042017 16 1 -0.000025473 -0.000022644 0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431667 RMS 0.000161580 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000041( 1) 3 H 1 -0.000028( 2) 2 0.000038( 16) 4 C 1 -0.000072( 3) 2 -0.000281( 17) 3 0.000086( 30) 0 5 H 4 -0.000317( 4) 1 0.000194( 18) 2 0.000095( 31) 0 6 C 4 -0.000546( 5) 1 0.000350( 19) 2 0.000901( 32) 0 7 H 6 -0.000342( 6) 4 -0.000160( 20) 1 0.000002( 33) 0 8 H 6 -0.000015( 7) 4 0.000017( 21) 1 0.000060( 34) 0 9 C 6 0.000318( 8) 4 0.000260( 22) 1 0.000652( 35) 0 10 H 9 -0.000342( 9) 6 0.000046( 23) 4 -0.000152( 36) 0 11 H 9 -0.000015( 10) 6 0.000059( 24) 4 -0.000038( 37) 0 12 C 9 -0.000546( 11) 6 0.000832( 25) 4 -0.000377( 38) 0 13 H 12 -0.000317( 12) 9 -0.000145( 26) 6 -0.000148( 39) 0 14 C 12 -0.000072( 13) 9 0.000186( 27) 6 -0.000093( 40) 0 15 H 14 -0.000041( 14) 12 0.000010( 28) 9 0.000014( 41) 0 16 H 14 -0.000028( 15) 12 -0.000024( 29) 9 0.000028( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000900923 RMS 0.000296420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 12.88170 # OF POINTS ALONG THE PATH = 87 # 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 1.239678 -0.454612 0.230867 2 1 0 1.177714 -0.622125 1.300914 3 1 0 2.271250 -0.620997 -0.067540 4 6 0 0.345892 -1.425189 -0.498944 5 1 0 0.393797 -1.374500 -1.574064 6 6 0 -0.464129 -2.287005 0.077626 7 1 0 -0.544268 -2.362871 1.146881 8 1 0 -1.084474 -2.950621 -0.494084 9 6 0 -1.527218 1.752995 -0.215508 10 1 0 -1.496208 1.815687 -1.288164 11 1 0 -2.463266 1.999242 0.248437 12 6 0 -0.477480 1.389902 0.489833 13 1 0 -0.549428 1.332766 1.563288 14 6 0 0.866285 1.019358 -0.085049 15 1 0 0.867333 1.170535 -1.159314 16 1 0 1.629616 1.667072 0.337637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086678 1.751710 0.000000 4 C 1.507812 2.139236 2.130689 0.000000 5 H 2.195332 3.073450 2.522343 1.077380 0.000000 6 C 2.506811 2.638921 3.206081 1.315786 2.072868 7 H 2.768212 2.453395 3.526484 2.092934 3.043088 8 H 3.486732 3.709637 4.107308 2.091152 2.415741 9 C 3.567702 3.906071 4.481751 3.699964 3.913720 10 H 3.866107 4.449282 4.649848 3.810443 3.719026 11 H 4.442242 4.608254 5.420437 4.491846 4.781889 12 C 2.533363 2.728694 3.451071 3.095215 3.558190 13 H 2.858491 2.621728 3.799080 3.558190 4.249935 14 C 1.553002 2.170794 2.159860 2.533363 2.858491 15 H 2.170794 3.059851 2.524389 2.728694 2.621728 16 H 2.159860 2.524389 2.410627 3.451071 3.799080 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 C 4.187802 4.445520 4.732614 0.000000 10 H 4.445520 4.929095 4.849514 1.074934 0.000000 11 H 4.732614 4.849514 5.191681 1.073344 1.824839 12 C 3.699964 3.810443 4.491846 1.315786 2.092934 13 H 3.913720 3.719026 4.781889 2.072868 3.043088 14 C 3.567702 3.866107 4.442242 2.506811 2.768212 15 H 3.906071 4.449282 4.608254 2.638921 2.453395 16 H 4.481751 4.649848 5.420437 3.206081 3.526484 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195332 0.000000 15 H 3.709637 2.139236 3.073450 1.084851 0.000000 16 H 4.107308 2.130689 2.522343 1.086678 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4819106 2.2997662 1.8338904 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3810308958 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=4687208. SCF Done: E(RHF) = -231.691528778 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D+01 2.08D+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= 3.95D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-05 8.92D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.24D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-10 3.87D-06. 17 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-15 1.46D-08. Inverted reduced A of dimension 308 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 0.000002464 -0.000013475 -0.000042893 2 1 0.000006824 -0.000003160 -0.000041460 3 1 -0.000033278 0.000006945 -0.000003079 4 6 -0.000340247 -0.000251603 0.000048141 5 1 -0.000091532 -0.000031779 0.000322315 6 6 0.000403779 0.000024615 0.000067236 7 1 0.000108389 0.000022227 -0.000333671 8 1 0.000011117 -0.000017338 0.000029102 9 6 0.000367156 0.000182123 -0.000013856 10 1 0.000061102 0.000023224 0.000345407 11 1 0.000004640 0.000021563 -0.000028011 12 6 -0.000410904 0.000050170 -0.000100151 13 1 -0.000052865 -0.000006943 -0.000332313 14 6 -0.000010116 0.000011423 0.000042363 15 1 -0.000001055 0.000004707 0.000041859 16 1 -0.000025473 -0.000022699 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410904 RMS 0.000157142 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000041( 1) 3 H 1 -0.000029( 2) 2 0.000033( 16) 4 C 1 -0.000065( 3) 2 -0.000337( 17) 3 0.000098( 30) 0 5 H 4 -0.000318( 4) 1 0.000178( 18) 2 0.000120( 31) 0 6 C 4 -0.000524( 5) 1 0.000305( 19) 2 0.001024( 32) 0 7 H 6 -0.000345( 6) 4 -0.000130( 20) 1 0.000022( 33) 0 8 H 6 -0.000016( 7) 4 0.000018( 21) 1 0.000055( 34) 0 9 C 6 0.000275( 8) 4 0.000255( 22) 1 0.000776( 35) 0 10 H 9 -0.000345( 9) 6 0.000014( 23) 4 -0.000131( 36) 0 11 H 9 -0.000016( 10) 6 0.000053( 24) 4 -0.000038( 37) 0 12 C 9 -0.000524( 11) 6 0.000887( 25) 4 -0.000262( 38) 0 13 H 12 -0.000318( 12) 9 -0.000122( 26) 6 -0.000166( 39) 0 14 C 12 -0.000065( 13) 9 0.000160( 27) 6 -0.000087( 40) 0 15 H 14 -0.000041( 14) 12 0.000008( 28) 9 0.000011( 41) 0 16 H 14 -0.000029( 15) 12 -0.000021( 29) 9 0.000026( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001024220 RMS 0.000309901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 13.19587 # OF POINTS ALONG THE PATH = 88 # 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 1.237318 -0.455815 0.226754 2 1 0 1.184638 -0.626787 1.296788 3 1 0 2.266279 -0.621915 -0.080966 4 6 0 0.337016 -1.424493 -0.497714 5 1 0 0.359728 -1.356957 -1.572715 6 6 0 -0.448818 -2.305219 0.083824 7 1 0 -0.503264 -2.398507 1.153341 8 1 0 -1.073882 -2.967912 -0.483783 9 6 0 -1.522365 1.776617 -0.220309 10 1 0 -1.477966 1.867210 -1.290522 11 1 0 -2.461471 2.019854 0.238994 12 6 0 -0.484586 1.384920 0.487497 13 1 0 -0.569731 1.300642 1.558175 14 6 0 0.863133 1.019082 -0.081318 15 1 0 0.870417 1.177881 -1.154495 16 1 0 1.623169 1.664929 0.350273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086758 1.751621 0.000000 4 C 1.507891 2.138933 2.130697 0.000000 5 H 2.195521 3.073707 2.529930 1.077360 0.000000 6 C 2.506746 2.637535 3.198815 1.315826 2.072937 7 H 2.768075 2.451241 3.514280 2.093026 3.043183 8 H 3.486709 3.708397 4.101542 2.091165 2.415820 9 C 3.577633 3.925022 4.486223 3.712325 3.897507 10 H 3.882182 4.472544 4.655979 3.841616 3.721828 11 H 4.450857 4.627931 5.425214 4.498644 4.758604 12 C 2.534017 2.736462 3.452216 3.088442 3.532029 13 H 2.850131 2.619373 3.798152 3.532029 4.210606 14 C 1.552495 2.170582 2.159095 2.534017 2.850131 15 H 2.170582 3.060122 2.517967 2.736462 2.619373 16 H 2.159095 2.517967 2.414376 3.452216 3.798152 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 4.231593 4.511888 4.772956 0.000000 10 H 4.511888 5.011871 4.918589 1.074958 0.000000 11 H 4.772956 4.918589 5.227391 1.073334 1.824829 12 C 3.712325 3.841616 4.498644 1.315826 2.093026 13 H 3.897507 3.721828 4.758604 2.072937 3.043183 14 C 3.577633 3.882182 4.450857 2.506746 2.768075 15 H 3.925022 4.472544 4.627931 2.637535 2.451241 16 H 4.486223 4.655979 5.425214 3.198815 3.514280 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415820 1.077360 0.000000 14 C 3.486709 1.507891 2.195521 0.000000 15 H 3.708397 2.138933 3.073707 1.084887 0.000000 16 H 4.101542 2.130697 2.529930 1.086758 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5323832 2.2749636 1.8234467 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2363518861 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=4687208. SCF Done: E(RHF) = -231.691578571 A.U. after 10 cycles Convg = 0.2505D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D+01 2.05D+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= 3.83D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 7.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.81D-06. 17 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.45D-08. Inverted reduced A of dimension 308 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 0.000005469 -0.000011187 -0.000033500 2 1 0.000005121 -0.000002053 -0.000040502 3 1 -0.000032766 0.000006738 -0.000000279 4 6 -0.000318327 -0.000258320 0.000050884 5 1 -0.000077890 -0.000040814 0.000323975 6 6 0.000371012 0.000066577 0.000048514 7 1 0.000093055 0.000034926 -0.000336047 8 1 0.000010116 -0.000014364 0.000027434 9 6 0.000357552 0.000128798 0.000001931 10 1 0.000053973 0.000004502 0.000346228 11 1 0.000005048 0.000018430 -0.000026384 12 6 -0.000395101 0.000067004 -0.000100282 13 1 -0.000045454 0.000007738 -0.000332516 14 6 -0.000005191 0.000011261 0.000033519 15 1 -0.000001841 0.000002933 0.000040730 16 1 -0.000024776 -0.000022169 -0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395101 RMS 0.000152167 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000041( 1) 3 H 1 -0.000030( 2) 2 0.000027( 16) 4 C 1 -0.000055( 3) 2 -0.000394( 17) 3 0.000109( 30) 0 5 H 4 -0.000316( 4) 1 0.000161( 18) 2 0.000145( 31) 0 6 C 4 -0.000495( 5) 1 0.000253( 19) 2 0.001145( 32) 0 7 H 6 -0.000346( 6) 4 -0.000098( 20) 1 0.000044( 33) 0 8 H 6 -0.000015( 7) 4 0.000018( 21) 1 0.000049( 34) 0 9 C 6 0.000229( 8) 4 0.000253( 22) 1 0.000903( 35) 0 10 H 9 -0.000346( 9) 6 -0.000019( 23) 4 -0.000108( 36) 0 11 H 9 -0.000015( 10) 6 0.000046( 24) 4 -0.000036( 37) 0 12 C 9 -0.000495( 11) 6 0.000943( 25) 4 -0.000137( 38) 0 13 H 12 -0.000316( 12) 9 -0.000095( 26) 6 -0.000184( 39) 0 14 C 12 -0.000055( 13) 9 0.000129( 27) 6 -0.000079( 40) 0 15 H 14 -0.000041( 14) 12 0.000007( 28) 9 0.000008( 41) 0 16 H 14 -0.000030( 15) 12 -0.000016( 29) 9 0.000023( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001145175 RMS 0.000326137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 13.51011 # OF POINTS ALONG THE PATH = 89 # 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 1.234767 -0.457018 0.222814 2 1 0 1.191294 -0.631202 1.292775 3 1 0 2.261068 -0.622849 -0.094061 4 6 0 0.328099 -1.424046 -0.496096 5 1 0 0.325503 -1.340108 -1.570149 6 6 0 -0.433244 -2.323387 0.089621 7 1 0 -0.461862 -2.433621 1.158547 8 1 0 -1.062875 -2.985378 -0.473723 9 6 0 -1.517314 1.800316 -0.224678 10 1 0 -1.459284 1.918436 -1.291568 11 1 0 -2.459439 2.040817 0.229837 12 6 0 -0.491802 1.380146 0.484761 13 1 0 -0.590357 1.269084 1.551811 14 6 0 0.859840 1.018718 -0.077783 15 1 0 0.873410 1.184883 -1.149814 16 1 0 1.616550 1.662691 0.362549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084918 0.000000 3 H 1.086831 1.751514 0.000000 4 C 1.507986 2.138637 2.130707 0.000000 5 H 2.195752 3.073838 2.537658 1.077331 0.000000 6 C 2.506658 2.636322 3.191376 1.315873 2.073010 7 H 2.767870 2.449420 3.501752 2.093113 3.043270 8 H 3.486679 3.707282 4.095641 2.091188 2.415917 9 C 3.587444 3.943539 4.490541 3.725013 3.881820 10 H 3.897955 4.495003 4.661885 3.872945 3.725746 11 H 4.459415 4.647297 5.429844 4.505842 4.735663 12 C 2.534725 2.744307 3.453305 3.081852 3.505771 13 H 2.841960 2.617721 3.797226 3.505771 4.170529 14 C 1.552007 2.170375 2.158344 2.534725 2.841960 15 H 2.170375 3.060304 2.511594 2.744307 2.617721 16 H 2.158344 2.511594 2.418179 3.453305 3.797226 6 7 8 9 10 6 C 0.000000 7 H 1.074976 0.000000 8 H 1.073323 1.824817 0.000000 9 C 4.275385 4.577500 4.813668 0.000000 10 H 4.577500 5.092967 4.987324 1.074976 0.000000 11 H 4.813668 4.987324 5.263841 1.073323 1.824817 12 C 3.725013 3.872945 4.505842 1.315873 2.093113 13 H 3.881820 3.725746 4.735663 2.073010 3.043270 14 C 3.587444 3.897955 4.459415 2.506658 2.767870 15 H 3.943539 4.495003 4.647297 2.636322 2.449420 16 H 4.490541 4.661885 5.429844 3.191376 3.501752 11 12 13 14 15 11 H 0.000000 12 C 2.091188 0.000000 13 H 2.415917 1.077331 0.000000 14 C 3.486679 1.507986 2.195752 0.000000 15 H 3.707282 2.138637 3.073838 1.084918 0.000000 16 H 4.095641 2.130707 2.537658 1.086831 1.751514 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): 5.5860815 2.2503645 1.8128052 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0930663541 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=4687208. SCF Done: E(RHF) = -231.691618597 A.U. after 10 cycles Convg = 0.2640D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D+01 2.02D+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= 3.72D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.73D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 8.53D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.00D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-10 3.74D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.44D-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 0.000008819 -0.000008525 -0.000022789 2 1 0.000003243 -0.000000855 -0.000038428 3 1 -0.000031175 0.000006353 0.000002625 4 6 -0.000292804 -0.000265047 0.000052701 5 1 -0.000062934 -0.000049879 0.000321858 6 6 0.000332538 0.000113905 0.000027846 7 1 0.000076150 0.000047959 -0.000334929 8 1 0.000008645 -0.000011022 0.000024791 9 6 0.000345476 0.000067915 0.000019100 10 1 0.000046112 -0.000015173 0.000343395 11 1 0.000005111 0.000014711 -0.000023839 12 6 -0.000376331 0.000085608 -0.000099032 13 1 -0.000037417 0.000022968 -0.000328807 14 6 0.000000385 0.000010993 0.000023426 15 1 -0.000002588 0.000001030 0.000038474 16 1 -0.000023230 -0.000020943 -0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376331 RMS 0.000146827 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000038( 1) 3 H 1 -0.000030( 2) 2 0.000021( 16) 4 C 1 -0.000044( 3) 2 -0.000451( 17) 3 0.000120( 30) 0 5 H 4 -0.000310( 4) 1 0.000141( 18) 2 0.000169( 31) 0 6 C 4 -0.000460( 5) 1 0.000196( 19) 2 0.001260( 32) 0 7 H 6 -0.000343( 6) 4 -0.000063( 20) 1 0.000066( 33) 0 8 H 6 -0.000014( 7) 4 0.000018( 21) 1 0.000041( 34) 0 9 C 6 0.000175( 8) 4 0.000256( 22) 1 0.001029( 35) 0 10 H 9 -0.000343( 9) 6 -0.000053( 23) 4 -0.000082( 36) 0 11 H 9 -0.000014( 10) 6 0.000038( 24) 4 -0.000033( 37) 0 12 C 9 -0.000460( 11) 6 0.000998( 25) 4 -0.000003( 38) 0 13 H 12 -0.000310( 12) 9 -0.000068( 26) 6 -0.000201( 39) 0 14 C 12 -0.000044( 13) 9 0.000095( 27) 6 -0.000069( 40) 0 15 H 14 -0.000038( 14) 12 0.000005( 28) 9 0.000004( 41) 0 16 H 14 -0.000030( 15) 12 -0.000011( 29) 9 0.000019( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001259974 RMS 0.000344532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 13.82450 # OF POINTS ALONG THE PATH = 90 # 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 1.231944 -0.458228 0.219141 2 1 0 1.197414 -0.635283 1.288983 3 1 0 2.255598 -0.623810 -0.106533 4 6 0 0.319245 -1.423963 -0.494090 5 1 0 0.291449 -1.324171 -1.566391 6 6 0 -0.417365 -2.341620 0.094949 7 1 0 -0.420239 -2.468230 1.162451 8 1 0 -1.051249 -3.003219 -0.464050 9 6 0 -1.512095 1.824207 -0.228546 10 1 0 -1.440330 1.969291 -1.291278 11 1 0 -2.457113 2.062399 0.221130 12 6 0 -0.499095 1.375734 0.481637 13 1 0 -0.611136 1.238442 1.544255 14 6 0 0.856344 1.018234 -0.074547 15 1 0 0.876137 1.191336 -1.145410 16 1 0 1.609778 1.660368 0.374173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086899 1.751386 0.000000 4 C 1.508098 2.138351 2.130706 0.000000 5 H 2.196021 3.073841 2.545500 1.077293 0.000000 6 C 2.506553 2.635302 3.183740 1.315924 2.073083 7 H 2.767608 2.447960 3.488884 2.093194 3.043345 8 H 3.486645 3.706310 4.089578 2.091221 2.416029 9 C 3.597177 3.961492 4.494795 3.738305 3.867154 10 H 3.913472 4.516552 4.667727 3.904585 3.731171 11 H 4.467964 4.666193 5.434402 4.513803 4.713669 12 C 2.535511 2.752115 3.454338 3.075715 3.479779 13 H 2.834001 2.616651 3.796215 3.479779 4.130105 14 C 1.551538 2.170175 2.157602 2.535511 2.834001 15 H 2.170175 3.060397 2.505381 2.752115 2.616651 16 H 2.157602 2.505381 2.421906 3.454338 3.796215 6 7 8 9 10 6 C 0.000000 7 H 1.074988 0.000000 8 H 1.073313 1.824800 0.000000 9 C 4.319398 4.642417 4.855087 0.000000 10 H 4.642417 5.172327 5.055842 1.074988 0.000000 11 H 4.855087 5.055842 5.301547 1.073313 1.824800 12 C 3.738305 3.904585 4.513803 1.315924 2.093194 13 H 3.867154 3.731171 4.713669 2.073083 3.043345 14 C 3.597177 3.913472 4.467964 2.506553 2.767608 15 H 3.961492 4.516552 4.666193 2.635302 2.447960 16 H 4.494795 4.667727 5.434402 3.183740 3.488884 11 12 13 14 15 11 H 0.000000 12 C 2.091221 0.000000 13 H 2.416029 1.077293 0.000000 14 C 3.486645 1.508098 2.196021 0.000000 15 H 3.706310 2.138351 3.073841 1.084944 0.000000 16 H 4.089578 2.130706 2.545500 1.086899 1.751386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6434593 2.2257284 1.8018520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9486120752 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=4687208. SCF Done: E(RHF) = -231.691647359 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D+01 1.99D+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= 3.60D-01 1.12D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-03 1.71D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 6.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.65D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 1.43D-08. Inverted reduced A of dimension 310 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 0.000012943 -0.000005451 -0.000011272 2 1 0.000001373 0.000000376 -0.000034920 3 1 -0.000028156 0.000005746 0.000005357 4 6 -0.000263865 -0.000270818 0.000053613 5 1 -0.000047019 -0.000058517 0.000314428 6 6 0.000287417 0.000167529 0.000005450 7 1 0.000057884 0.000060987 -0.000328761 8 1 0.000006474 -0.000007152 0.000020985 9 6 0.000330615 -0.000001794 0.000037343 10 1 0.000037732 -0.000035346 0.000335381 11 1 0.000004688 0.000010145 -0.000020212 12 6 -0.000354273 0.000105055 -0.000096414 13 1 -0.000029028 0.000038123 -0.000319694 14 6 0.000006934 0.000010781 0.000012648 15 1 -0.000003127 -0.000000846 0.000034799 16 1 -0.000020592 -0.000018819 -0.000008733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354273 RMS 0.000141294 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000035( 1) 3 H 1 -0.000028( 2) 2 0.000013( 16) 4 C 1 -0.000030( 3) 2 -0.000502( 17) 3 0.000129( 30) 0 5 H 4 -0.000299( 4) 1 0.000119( 18) 2 0.000191( 31) 0 6 C 4 -0.000417( 5) 1 0.000136( 19) 2 0.001360( 32) 0 7 H 6 -0.000335( 6) 4 -0.000027( 20) 1 0.000089( 33) 0 8 H 6 -0.000012( 7) 4 0.000018( 21) 1 0.000031( 34) 0 9 C 6 0.000113( 8) 4 0.000264( 22) 1 0.001146( 35) 0 10 H 9 -0.000335( 9) 6 -0.000089( 23) 4 -0.000056( 36) 0 11 H 9 -0.000012( 10) 6 0.000027( 24) 4 -0.000028( 37) 0 12 C 9 -0.000417( 11) 6 0.001050( 25) 4 0.000131( 38) 0 13 H 12 -0.000299( 12) 9 -0.000039( 26) 6 -0.000215( 39) 0 14 C 12 -0.000030( 13) 9 0.000059( 27) 6 -0.000055( 40) 0 15 H 14 -0.000035( 14) 12 0.000003( 28) 9 0.000001( 41) 0 16 H 14 -0.000028( 15) 12 -0.000005( 29) 9 0.000015( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001360059 RMS 0.000363092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 14.13885 # OF POINTS ALONG THE PATH = 91 # 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 1.228726 -0.459453 0.215886 2 1 0 1.202575 -0.638884 1.285592 3 1 0 2.249862 -0.624810 -0.117905 4 6 0 0.310621 -1.424417 -0.491700 5 1 0 0.258101 -1.309494 -1.561506 6 6 0 -0.401143 -2.360056 0.099713 7 1 0 -0.378719 -2.502313 1.165013 8 1 0 -1.038718 -3.021702 -0.454997 9 6 0 -1.506755 1.848425 -0.231817 10 1 0 -1.421373 2.019591 -1.289652 11 1 0 -2.454409 2.084967 0.213131 12 6 0 -0.506409 1.371914 0.478144 13 1 0 -0.631794 1.209283 1.535631 14 6 0 0.852555 1.017579 -0.071778 15 1 0 0.878332 1.196911 -1.141509 16 1 0 1.602898 1.657986 0.384672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084965 0.000000 3 H 1.086959 1.751232 0.000000 4 C 1.508227 2.138085 2.130669 0.000000 5 H 2.196316 3.073713 2.553407 1.077242 0.000000 6 C 2.506444 2.634511 3.175888 1.315978 2.073146 7 H 2.767308 2.446915 3.475677 2.093262 3.043396 8 H 3.486618 3.705518 4.083317 2.091264 2.416145 9 C 3.606881 3.978656 4.499115 3.752584 3.854250 10 H 3.928781 4.537011 4.673737 3.936715 3.738629 11 H 4.476557 4.684344 5.438994 4.523048 4.693551 12 C 2.536409 2.759693 3.455316 3.070440 3.454648 13 H 2.826294 2.615942 3.795000 3.454648 4.090038 14 C 1.551089 2.169985 2.156858 2.536409 2.826294 15 H 2.169985 3.060408 2.499505 2.759693 2.615942 16 H 2.156858 2.499505 2.425346 3.455316 3.795000 6 7 8 9 10 6 C 0.000000 7 H 1.074989 0.000000 8 H 1.073304 1.824772 0.000000 9 C 4.363898 4.706646 4.897653 0.000000 10 H 4.706646 5.249773 5.124228 1.074989 0.000000 11 H 4.897653 5.124228 5.341222 1.073304 1.824772 12 C 3.752584 3.936715 4.523048 1.315978 2.093262 13 H 3.854250 3.738629 4.693551 2.073146 3.043396 14 C 3.606881 3.928781 4.476557 2.506444 2.767308 15 H 3.978656 4.537011 4.684344 2.634511 2.446915 16 H 4.499115 4.673737 5.438994 3.175888 3.475677 11 12 13 14 15 11 H 0.000000 12 C 2.091264 0.000000 13 H 2.416145 1.077242 0.000000 14 C 3.486618 1.508227 2.196316 0.000000 15 H 3.705518 2.138085 3.073713 1.084965 0.000000 16 H 4.083317 2.130669 2.553407 1.086959 1.751232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7050815 2.2007463 1.7904398 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7995668161 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=4687208. SCF Done: E(RHF) = -231.691663310 A.U. after 10 cycles Convg = 0.2977D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D+01 1.96D+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= 3.49D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-05 8.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-10 3.58D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 1.40D-08. Inverted reduced A of dimension 309 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 0.000018469 -0.000001972 -0.000000111 2 1 -0.000000123 0.000001512 -0.000029464 3 1 -0.000023152 0.000004839 0.000007368 4 6 -0.000231918 -0.000273250 0.000053978 5 1 -0.000030855 -0.000065718 0.000298408 6 6 0.000234299 0.000227831 -0.000018225 7 1 0.000038729 0.000073127 -0.000314127 8 1 0.000003292 -0.000002472 0.000015751 9 6 0.000312059 -0.000081317 0.000056055 10 1 0.000029235 -0.000054901 0.000318833 11 1 0.000003618 0.000004325 -0.000015273 12 6 -0.000328042 0.000123088 -0.000092750 13 1 -0.000020814 0.000051862 -0.000301985 14 6 0.000014841 0.000010905 0.000002417 15 1 -0.000003142 -0.000002388 0.000029238 16 1 -0.000016495 -0.000015471 -0.000010114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328042 RMS 0.000135468 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000029( 1) 3 H 1 -0.000024( 2) 2 0.000005( 16) 4 C 1 -0.000012( 3) 2 -0.000540( 17) 3 0.000134( 30) 0 5 H 4 -0.000281( 4) 1 0.000096( 18) 2 0.000207( 31) 0 6 C 4 -0.000365( 5) 1 0.000081( 19) 2 0.001427( 32) 0 7 H 6 -0.000319( 6) 4 0.000009( 20) 1 0.000110( 33) 0 8 H 6 -0.000009( 7) 4 0.000017( 21) 1 0.000018( 34) 0 9 C 6 0.000038( 8) 4 0.000278( 22) 1 0.001236( 35) 0 10 H 9 -0.000319( 9) 6 -0.000123( 23) 4 -0.000029( 36) 0 11 H 9 -0.000009( 10) 6 0.000014( 24) 4 -0.000023( 37) 0 12 C 9 -0.000365( 11) 6 0.001086( 25) 4 0.000251( 38) 0 13 H 12 -0.000281( 12) 9 -0.000011( 26) 6 -0.000224( 39) 0 14 C 12 -0.000012( 13) 9 0.000029( 27) 6 -0.000039( 40) 0 15 H 14 -0.000029( 14) 12 0.000001( 28) 9 -0.000002( 41) 0 16 H 14 -0.000024( 15) 12 0.000001( 29) 9 0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001427053 RMS 0.000376939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 1.228960 -0.459427 0.215688 2 1 0 1.203364 -0.639015 1.285344 3 1 0 2.249851 -0.624865 -0.118689 4 6 0 0.310201 -1.424054 -0.491482 5 1 0 0.256654 -1.308805 -1.560806 6 6 0 -0.401201 -2.359555 0.099789 7 1 0 -0.377749 -2.502090 1.164608 8 1 0 -1.039422 -3.020853 -0.454579 9 6 0 -1.506546 1.847965 -0.231881 10 1 0 -1.420482 2.019868 -1.289123 11 1 0 -2.454531 2.083894 0.212653 12 6 0 -0.506561 1.371397 0.477887 13 1 0 -0.632601 1.207990 1.534774 14 6 0 0.852743 1.017667 -0.071551 15 1 0 0.878912 1.197408 -1.141167 16 1 0 1.602760 1.658001 0.385445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751184 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 H 2.196077 3.073345 2.553490 1.076848 0.000000 6 C 2.506261 2.634470 3.175683 1.315620 2.072299 7 H 2.766664 2.446537 3.474925 2.092384 3.042084 8 H 3.486505 3.705479 4.083246 2.091079 2.415504 9 C 3.606573 3.978775 4.498691 3.751542 3.852287 10 H 3.928219 4.536750 4.672887 3.935999 3.737200 11 H 4.476226 4.684559 5.438601 4.521642 4.691065 12 C 2.536276 2.759998 3.455253 3.069417 3.452861 13 H 2.825894 2.616182 3.794974 3.452860 4.087499 14 C 1.551081 2.169953 2.156860 2.536276 2.825894 15 H 2.169953 3.060339 2.499123 2.759998 2.616182 16 H 2.156860 2.499123 2.425769 3.455253 3.794975 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.073296 1.824471 0.000000 9 C 4.362914 4.706096 4.896242 0.000000 10 H 4.706098 5.249399 5.123528 1.074578 0.000000 11 H 4.896238 5.123523 5.339117 1.073289 1.824470 12 C 3.751542 3.935998 4.521647 1.315621 2.092388 13 H 3.852286 3.737200 4.691070 2.072298 3.042087 14 C 3.606573 3.928217 4.476231 2.506261 2.766666 15 H 3.978775 4.536748 4.684564 2.634471 2.446537 16 H 4.498690 4.672885 5.438606 3.175683 3.474927 11 12 13 14 15 11 H 0.000000 12 C 2.091074 0.000000 13 H 2.415500 1.076847 0.000000 14 C 3.486499 1.508215 2.196076 0.000000 15 H 3.705473 2.138023 3.073344 1.084929 0.000000 16 H 4.083241 2.130709 2.553489 1.086921 1.751184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7052273 2.2018228 1.7909856 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8297692608 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=4687208. SCF Done: E(RHF) = -231.691664270 A.U. after 8 cycles Convg = 0.2415D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D+01 1.95D+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= 3.49D-01 1.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-03 1.68D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-05 8.19D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.58D-06. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-15 1.40D-08. Inverted reduced A of dimension 309 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 -0.000006733 -0.000002526 -0.000006504 2 1 0.000000842 -0.000000601 -0.000000569 3 1 -0.000001237 -0.000000148 -0.000001828 4 6 -0.000017381 -0.000001199 0.000003998 5 1 -0.000005891 0.000002339 0.000002481 6 6 0.000030114 -0.000040340 0.000003125 7 1 0.000007429 -0.000006356 0.000003558 8 1 0.000005345 0.000000072 0.000004287 9 6 0.000010937 0.000049490 -0.000006175 10 1 0.000003432 0.000008711 0.000000891 11 1 0.000000697 0.000003871 -0.000001514 12 6 -0.000014923 -0.000007255 -0.000007527 13 1 -0.000003680 -0.000005048 -0.000002048 14 6 -0.000007959 -0.000001389 0.000005318 15 1 0.000000323 0.000000893 0.000000828 16 1 -0.000001315 -0.000000516 0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049490 RMS 0.000011505 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 H 1 0.000000( 2) 2 0.000004( 16) 4 C 1 -0.000011( 3) 2 0.000014( 17) 3 -0.000001( 30) 0 5 H 4 -0.000004( 4) 1 0.000009( 18) 2 -0.000007( 31) 0 6 C 4 -0.000027( 5) 1 0.000020( 19) 2 -0.000021( 32) 0 7 H 6 0.000003( 6) 4 -0.000016( 20) 1 -0.000011( 33) 0 8 H 6 -0.000006( 7) 4 -0.000001( 21) 1 0.000005( 34) 0 9 C 6 0.000051( 8) 4 -0.000002( 22) 1 -0.000029( 35) 0 10 H 9 -0.000001( 9) 6 0.000015( 23) 4 -0.000011( 36) 0 11 H 9 -0.000001( 10) 6 0.000008( 24) 4 -0.000001( 37) 0 12 C 9 -0.000027( 11) 6 -0.000005( 25) 4 -0.000060( 38) 0 13 H 12 -0.000003( 12) 9 -0.000011( 26) 6 0.000005( 39) 0 14 C 12 -0.000011( 13) 9 0.000012( 27) 6 -0.000006( 40) 0 15 H 14 -0.000001( 14) 12 0.000001( 28) 9 0.000002( 41) 0 16 H 14 0.000000( 15) 12 -0.000004( 29) 9 0.000002( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000059977 RMS 0.000016384 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 = 0.0000801152 Magnitude of analytic gradient = 0.0000797105 Magnitude of difference = 0.0000020008 Angle between gradients (degrees)= 1.4049 Pt 92 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31490 NET REACTION COORDINATE UP TO THIS POINT = 14.45375 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000804 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.07234 -14.45375 2 -0.07233 -14.13885 3 -0.07230 -13.82450 4 -0.07226 -13.51011 5 -0.07221 -13.19587 6 -0.07215 -12.88170 7 -0.07208 -12.56748 8 -0.07201 -12.25322 9 -0.07193 -11.93996 10 -0.07185 -11.62563 11 -0.07176 -11.31149 12 -0.07167 -10.99732 13 -0.07156 -10.68314 14 -0.07145 -10.36901 15 -0.07132 -10.05506 16 -0.07117 -9.74107 17 -0.07098 -9.42701 18 -0.07077 -9.11286 19 -0.07050 -8.79864 20 -0.07018 -8.48437 21 -0.06980 -8.17009 22 -0.06936 -7.85576 23 -0.06883 -7.54144 24 -0.06823 -7.22710 25 -0.06753 -6.91276 26 -0.06674 -6.59843 27 -0.06584 -6.28413 28 -0.06480 -5.96981 29 -0.06363 -5.65550 30 -0.06230 -5.34119 31 -0.06079 -5.02688 32 -0.05907 -4.71257 33 -0.05712 -4.39827 34 -0.05490 -4.08398 35 -0.05239 -3.76973 36 -0.04954 -3.45556 37 -0.04629 -3.14152 38 -0.04254 -2.82761 39 -0.03821 -2.51368 40 -0.03324 -2.19965 41 -0.02766 -1.88551 42 -0.02165 -1.57133 43 -0.01550 -1.25711 44 -0.00964 -0.94288 45 -0.00465 -0.62863 46 -0.00123 -0.31438 47 0.00000 0.00000 48 -0.00123 0.31437 49 -0.00465 0.62863 50 -0.00965 0.94288 51 -0.01551 1.25711 52 -0.02166 1.57132 53 -0.02767 1.88551 54 -0.03324 2.19964 55 -0.03822 2.51368 56 -0.04255 2.82760 57 -0.04629 3.14151 58 -0.04954 3.45555 59 -0.05239 3.76973 60 -0.05490 4.08398 61 -0.05712 4.39826 62 -0.05907 4.71257 63 -0.06079 5.02687 64 -0.06230 5.34119 65 -0.06363 5.65550 66 -0.06481 5.96981 67 -0.06584 6.28412 68 -0.06674 6.59843 69 -0.06754 6.91275 70 -0.06823 7.22709 71 -0.06883 7.54144 72 -0.06936 7.85575 73 -0.06980 8.17009 74 -0.07018 8.48436 75 -0.07050 8.79864 76 -0.07077 9.11286 77 -0.07099 9.42700 78 -0.07117 9.74106 79 -0.07132 10.05505 80 -0.07145 10.36900 81 -0.07156 10.68313 82 -0.07167 10.99731 83 -0.07176 11.31148 84 -0.07185 11.62563 85 -0.07193 11.93995 86 -0.07201 12.25302 87 -0.07208 12.56728 88 -0.07215 12.88150 89 -0.07221 13.19568 90 -0.07226 13.50991 91 -0.07230 13.82431 92 -0.07233 14.13865 93 -0.07234 14.45361 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 95 Total number of Hessian calculations: 95 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228960 -0.459427 0.215688 2 1 0 1.203364 -0.639015 1.285344 3 1 0 2.249851 -0.624865 -0.118689 4 6 0 0.310201 -1.424054 -0.491482 5 1 0 0.256654 -1.308805 -1.560806 6 6 0 -0.401201 -2.359555 0.099789 7 1 0 -0.377749 -2.502090 1.164608 8 1 0 -1.039422 -3.020853 -0.454579 9 6 0 -1.506546 1.847965 -0.231881 10 1 0 -1.420482 2.019868 -1.289123 11 1 0 -2.454531 2.083894 0.212653 12 6 0 -0.506561 1.371397 0.477887 13 1 0 -0.632601 1.207990 1.534774 14 6 0 0.852743 1.017667 -0.071551 15 1 0 0.878912 1.197408 -1.141167 16 1 0 1.602760 1.658001 0.385445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084929 0.000000 3 H 1.086921 1.751184 0.000000 4 C 1.508215 2.138023 2.130709 0.000000 5 H 2.196077 3.073345 2.553490 1.076848 0.000000 6 C 2.506261 2.634470 3.175683 1.315620 2.072299 7 H 2.766664 2.446537 3.474925 2.092384 3.042084 8 H 3.486505 3.705479 4.083246 2.091079 2.415504 9 C 3.606573 3.978775 4.498691 3.751542 3.852287 10 H 3.928219 4.536750 4.672887 3.935999 3.737200 11 H 4.476226 4.684559 5.438601 4.521642 4.691065 12 C 2.536276 2.759998 3.455253 3.069417 3.452861 13 H 2.825894 2.616182 3.794974 3.452860 4.087499 14 C 1.551081 2.169953 2.156860 2.536276 2.825894 15 H 2.169953 3.060339 2.499123 2.759998 2.616182 16 H 2.156860 2.499123 2.425769 3.455253 3.794975 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.073296 1.824471 0.000000 9 C 4.362914 4.706096 4.896242 0.000000 10 H 4.706098 5.249399 5.123528 1.074578 0.000000 11 H 4.896238 5.123523 5.339117 1.073289 1.824470 12 C 3.751542 3.935998 4.521647 1.315621 2.092388 13 H 3.852286 3.737200 4.691070 2.072298 3.042087 14 C 3.606573 3.928217 4.476231 2.506261 2.766666 15 H 3.978775 4.536748 4.684564 2.634471 2.446537 16 H 4.498690 4.672885 5.438606 3.175683 3.474927 11 12 13 14 15 11 H 0.000000 12 C 2.091074 0.000000 13 H 2.415500 1.076847 0.000000 14 C 3.486499 1.508215 2.196076 0.000000 15 H 3.705473 2.138023 3.073344 1.084929 0.000000 16 H 4.083241 2.130709 2.553489 1.086921 1.751184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7052273 2.2018228 1.7909856 ********************************************************************** 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 -- -0.59837 -0.55395 -0.52316 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90399 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12128 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62205 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72735 1.77106 1.97781 2.18739 2.25875 Alpha virt. eigenvalues -- 2.48885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458834 0.391211 0.387699 0.267381 -0.041281 -0.078367 2 H 0.391211 0.500921 -0.023234 -0.050448 0.002268 0.001949 3 H 0.387699 -0.023234 0.503916 -0.048755 -0.000203 0.000600 4 C 0.267381 -0.050448 -0.048755 5.266846 0.398168 0.548921 5 H -0.041281 0.002268 -0.000203 0.398168 0.461295 -0.040248 6 C -0.078367 0.001949 0.000600 0.548921 -0.040248 5.187322 7 H -0.001972 0.002360 0.000077 -0.055037 0.002329 0.399967 8 H 0.002629 0.000056 -0.000064 -0.051152 -0.002167 0.396366 9 C 0.000824 0.000086 -0.000049 0.000718 0.000054 -0.000061 10 H 0.000000 0.000004 0.000000 0.000031 0.000029 0.000000 11 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000005 12 C -0.090591 -0.001295 0.003922 0.001660 0.000176 0.000718 13 H -0.000368 0.001947 -0.000026 0.000176 0.000018 0.000054 14 C 0.248153 -0.041211 -0.044979 -0.090591 -0.000368 0.000824 15 H -0.041211 0.002906 -0.001246 -0.001295 0.001947 0.000086 16 H -0.044979 -0.001246 -0.001428 0.003922 -0.000026 -0.000049 7 8 9 10 11 12 1 C -0.001972 0.002629 0.000824 0.000000 -0.000071 -0.090591 2 H 0.002360 0.000056 0.000086 0.000004 0.000001 -0.001295 3 H 0.000077 -0.000064 -0.000049 0.000000 0.000001 0.003922 4 C -0.055037 -0.051152 0.000718 0.000031 0.000006 0.001660 5 H 0.002329 -0.002167 0.000054 0.000029 0.000001 0.000176 6 C 0.399967 0.396366 -0.000061 0.000000 0.000005 0.000718 7 H 0.471943 -0.021816 0.000000 0.000000 0.000000 0.000031 8 H -0.021816 0.467262 0.000005 0.000000 0.000000 0.000006 9 C 0.000000 0.000005 5.187322 0.399967 0.396367 0.548921 10 H 0.000000 0.000000 0.399967 0.471944 -0.021816 -0.055036 11 H 0.000000 0.000000 0.396367 -0.021816 0.467260 -0.051152 12 C 0.000031 0.000006 0.548921 -0.055036 -0.051152 5.266846 13 H 0.000029 0.000001 -0.040249 0.002329 -0.002167 0.398168 14 C 0.000000 -0.000071 -0.078367 -0.001972 0.002629 0.267381 15 H 0.000004 0.000001 0.001949 0.002360 0.000056 -0.050448 16 H 0.000000 0.000001 0.000600 0.000077 -0.000064 -0.048755 13 14 15 16 1 C -0.000368 0.248153 -0.041211 -0.044979 2 H 0.001947 -0.041211 0.002906 -0.001246 3 H -0.000026 -0.044979 -0.001246 -0.001428 4 C 0.000176 -0.090591 -0.001295 0.003922 5 H 0.000018 -0.000368 0.001947 -0.000026 6 C 0.000054 0.000824 0.000086 -0.000049 7 H 0.000029 0.000000 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040249 -0.078367 0.001949 0.000600 10 H 0.002329 -0.001972 0.002360 0.000077 11 H -0.002167 0.002629 0.000056 -0.000064 12 C 0.398168 0.267381 -0.050448 -0.048755 13 H 0.461295 -0.041281 0.002268 -0.000203 14 C -0.041281 5.458834 0.391211 0.387699 15 H 0.002268 0.391211 0.500921 -0.023234 16 H -0.000203 0.387699 -0.023234 0.503916 Mulliken atomic charges: 1 1 C -0.457891 2 H 0.213725 3 H 0.223769 4 C -0.190553 5 H 0.218009 6 C -0.418088 7 H 0.202084 8 H 0.208943 9 C -0.418088 10 H 0.202083 11 H 0.208945 12 C -0.190553 13 H 0.218009 14 C -0.457891 15 H 0.213725 16 H 0.223769 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020396 4 C 0.027456 6 C -0.007060 9 C -0.007060 12 C 0.027456 14 C -0.020396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101302 2 H -0.020466 3 H -0.042346 4 C 0.012567 5 H 0.013362 6 C -0.132776 7 H 0.035480 8 H 0.032877 9 C -0.132777 10 H 0.035480 11 H 0.032879 12 C 0.012567 13 H 0.013362 14 C 0.101302 15 H -0.020466 16 H -0.042346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038490 2 H 0.000000 3 H 0.000000 4 C 0.025929 5 H 0.000000 6 C -0.064419 7 H 0.000000 8 H 0.000000 9 C -0.064419 10 H 0.000000 11 H 0.000000 12 C 0.025929 13 H 0.000000 14 C 0.038490 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3640 Y= 0.0976 Z= 0.0252 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5984 YY= -41.5228 ZZ= -36.3647 XY= 0.8918 XZ= 0.0283 YZ= -0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2303 YY= -2.6942 ZZ= 2.4639 XY= 0.8918 XZ= 0.0283 YZ= -0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8958 YYY= -5.9521 ZZZ= -0.1990 XYY= -6.2854 XXY= 4.0709 XXZ= 0.2987 XZZ= -0.9361 YZZ= -0.2955 YYZ= -0.6617 XYZ= -0.0921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.4105 YYYY= -667.4001 ZZZZ= -94.0608 XXXY= 41.4916 XXXZ= -6.2814 YYYX= 72.9157 YYYZ= -10.9597 ZZZX= -3.9031 ZZZY= -7.6309 XXYY= -145.5919 XXZZ= -64.2866 YYZZ= -115.9508 XXYZ= 0.6425 YYXZ= 2.9801 ZZXY= 15.8452 N-N= 2.188297692608D+02 E-N=-9.759130012930D+02 KE= 2.312795779048D+02 Exact polarizability: 59.390 1.946 55.049 2.736 -8.543 53.669 Approx polarizability: 49.707 3.116 41.150 2.189 -8.039 50.209 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006733 -0.000002526 -0.000006504 2 1 0.000000842 -0.000000601 -0.000000569 3 1 -0.000001237 -0.000000148 -0.000001828 4 6 -0.000017381 -0.000001199 0.000003998 5 1 -0.000005891 0.000002339 0.000002481 6 6 0.000030114 -0.000040340 0.000003125 7 1 0.000007429 -0.000006356 0.000003558 8 1 0.000005345 0.000000072 0.000004287 9 6 0.000010937 0.000049490 -0.000006175 10 1 0.000003432 0.000008711 0.000000891 11 1 0.000000697 0.000003871 -0.000001514 12 6 -0.000014923 -0.000007255 -0.000007527 13 1 -0.000003680 -0.000005048 -0.000002048 14 6 -0.000007959 -0.000001389 0.000005318 15 1 0.000000323 0.000000893 0.000000828 16 1 -0.000001315 -0.000000516 0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049490 RMS 0.000011505 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 H 1 0.000000( 2) 2 0.000004( 16) 4 C 1 -0.000011( 3) 2 0.000014( 17) 3 -0.000001( 30) 0 5 H 4 -0.000004( 4) 1 0.000009( 18) 2 -0.000007( 31) 0 6 C 4 -0.000027( 5) 1 0.000020( 19) 2 -0.000021( 32) 0 7 H 6 0.000003( 6) 4 -0.000016( 20) 1 -0.000011( 33) 0 8 H 6 -0.000006( 7) 4 -0.000001( 21) 1 0.000005( 34) 0 9 C 6 0.000051( 8) 4 -0.000002( 22) 1 -0.000029( 35) 0 10 H 9 -0.000001( 9) 6 0.000015( 23) 4 -0.000011( 36) 0 11 H 9 -0.000001( 10) 6 0.000008( 24) 4 -0.000001( 37) 0 12 C 9 -0.000027( 11) 6 -0.000005( 25) 4 -0.000060( 38) 0 13 H 12 -0.000003( 12) 9 -0.000011( 26) 6 0.000005( 39) 0 14 C 12 -0.000011( 13) 9 0.000012( 27) 6 -0.000006( 40) 0 15 H 14 -0.000001( 14) 12 0.000001( 28) 9 0.000002( 41) 0 16 H 14 0.000000( 15) 12 -0.000004( 29) 9 0.000002( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000059977 RMS 0.000016384 This type of calculation cannot be archived. IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 24 minutes 0.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 13 12:38:18 2010.