Entering Link 1 = C:\G09W\l1.exe PID= 4304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %chk=chair_approach_3_irc_force_constants_at_every_step.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 H 10 B10 6 A9 1 D8 0 C 10 B11 6 A10 1 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07585 B2 1.3893 B3 1.07601 B4 1.07422 B5 1.38939 B6 1.07421 B7 1.07601 B8 2.4563 B9 2.01982 B10 1.07423 B11 1.38936 B12 1.07585 B13 1.38926 B14 1.076 B15 1.07422 A1 118.19169 A2 119.01124 A3 118.87129 A4 120.50186 A5 118.88032 A6 118.99064 A7 127.34312 A8 101.85559 A9 96.45742 A10 101.85746 A11 118.18653 A12 120.5041 A13 119.00062 A14 118.87103 D1 -18.08679 D2 -164.50202 D3 35.8255 D4 -35.85631 D5 177.77642 D6 67.27377 D7 68.43619 D8 66.40655 D9 -54.95909 D10 -91.21369 D11 68.46166 D12 -177.77951 D13 35.83022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075851 3 6 0 1.224487 0.000000 -0.656336 4 1 0 2.107009 0.292139 -0.114480 5 1 0 1.253387 0.251359 -1.700331 6 6 0 -1.151877 -0.415863 -0.656240 7 1 0 -1.264914 -0.188918 -1.700102 8 1 0 -2.080968 -0.440372 -0.114038 9 1 0 -1.688255 -2.683859 -1.432059 10 6 0 -0.805839 -2.392055 -0.889868 11 1 0 -0.835153 -2.644071 0.153966 12 6 0 0.418783 -2.391825 -1.546095 13 1 0 0.418809 -2.391445 -2.621949 14 6 0 1.570513 -1.976300 -0.889666 15 1 0 2.499737 -1.951599 -1.431614 16 1 0 1.683115 -2.203369 0.154228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389394 2.121297 2.412478 3.378626 2.705662 7 H 2.127450 3.056405 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035953 4.999661 4.164221 10 C 2.676410 3.199274 3.146218 4.036188 3.447448 11 H 2.777102 2.922065 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478979 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676524 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392110 2.545477 3.106404 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544759 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776932 3.479613 2.130234 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146564 3.448360 4.036581 3.378520 2.412447 15 H 4.036580 4.165540 5.000267 4.251527 3.378509 16 H 3.448075 4.023360 4.165146 3.756769 2.705667 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705977 1.389259 2.121219 0.000000 15 H 3.757003 2.130088 2.437339 1.076000 0.000000 16 H 2.556539 2.127240 3.056306 1.074223 1.801432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903726 4.0352345 2.4720953 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7713071573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.619322347 A.U. after 11 cycles Convg = 0.3243D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D+01 3.34D+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= 7.84D-01 2.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-09 6.98D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.61D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03220 -0.95529 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47899 -0.33725 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20695 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33099 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57352 0.87998 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98261 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12129 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29573 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48840 1.61266 1.62733 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95876 2.00077 2.28246 2.30832 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407697 0.438499 -0.044461 -0.049723 0.438405 2 H 0.407697 0.468758 -0.042386 -0.002377 0.002274 -0.042388 3 C 0.438499 -0.042386 5.373446 0.387629 0.397091 -0.112834 4 H -0.044461 -0.002377 0.387629 0.471730 -0.024075 0.003384 5 H -0.049723 0.002274 0.397091 -0.024075 0.474407 0.000555 6 C 0.438405 -0.042388 -0.112834 0.003384 0.000555 5.373341 7 H -0.049691 0.002274 0.000555 -0.000042 0.001854 0.397069 8 H -0.044486 -0.002381 0.003387 -0.000062 -0.000042 0.387628 9 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010579 10 C -0.055891 0.000219 -0.018456 0.000187 0.000462 0.093373 11 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.021024 12 C -0.052753 0.000010 -0.055935 0.001087 -0.006407 -0.055886 13 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000219 14 C -0.055862 0.000217 0.093212 -0.010563 -0.021049 -0.018436 15 H 0.001085 -0.000016 -0.010558 -0.000294 -0.000564 0.000187 16 H -0.006391 0.000398 -0.021022 -0.000564 0.000961 0.000461 7 8 9 10 11 12 1 C -0.049691 -0.044486 0.001087 -0.055891 -0.006389 -0.052753 2 H 0.002274 -0.002381 -0.000016 0.000219 0.000397 0.000010 3 C 0.000555 0.003387 0.000187 -0.018456 0.000460 -0.055935 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001087 5 H 0.001854 -0.000042 -0.000011 0.000462 -0.000005 -0.006407 6 C 0.397069 0.387628 -0.010579 0.093373 -0.021024 -0.055886 7 H 0.474418 -0.024094 -0.000566 -0.021044 0.000960 -0.006393 8 H -0.024094 0.471807 -0.000293 -0.010551 -0.000563 0.001086 9 H -0.000566 -0.000293 0.471784 0.387620 -0.024089 -0.044470 10 C -0.021044 -0.010551 0.387620 5.373331 0.397072 0.438445 11 H 0.000960 -0.000563 -0.024089 0.397072 0.474384 -0.049687 12 C -0.006393 0.001086 -0.044470 0.438445 -0.049687 5.303892 13 H 0.000398 -0.000016 -0.002379 -0.042383 0.002273 0.407698 14 C 0.000460 0.000187 0.003386 -0.112847 0.000554 0.438457 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 16 H -0.000005 -0.000011 -0.000042 0.000554 0.001853 -0.049722 13 14 15 16 1 C 0.000010 -0.055862 0.001085 -0.006391 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 0.093212 -0.010558 -0.021022 4 H -0.000016 -0.010563 -0.000294 -0.000564 5 H 0.000399 -0.021049 -0.000564 0.000961 6 C 0.000219 -0.018436 0.000187 0.000461 7 H 0.000398 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042383 -0.112847 0.003386 0.000554 11 H 0.002273 0.000554 -0.000042 0.001853 12 C 0.407698 0.438457 -0.044483 -0.049722 13 H 0.468756 -0.042395 -0.002380 0.002275 14 C -0.042395 5.373440 0.387638 0.397082 15 H -0.002380 0.387638 0.471754 -0.024078 16 H 0.002275 0.397082 -0.024078 0.474387 Mulliken atomic charges: 1 1 C -0.224952 2 H 0.207317 3 C -0.433493 4 H 0.218447 5 H 0.223872 6 C -0.433475 7 H 0.223858 8 H 0.218406 9 H 0.218443 10 C -0.433475 11 H 0.223854 12 C -0.224940 13 H 0.207319 14 C -0.433482 15 H 0.218438 16 H 0.223864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017636 3 C 0.008826 6 C 0.008789 10 C 0.008821 12 C -0.017621 14 C 0.008820 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212708 2 H 0.027459 3 C 0.084168 4 H 0.018119 5 H -0.009727 6 C 0.084465 7 H -0.009767 8 H 0.017998 9 H 0.018060 10 C 0.084176 11 H -0.009722 12 C -0.212704 13 H 0.027457 14 C 0.084397 15 H 0.018064 16 H -0.009734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185249 2 H 0.000000 3 C 0.092560 4 H 0.000000 5 H 0.000000 6 C 0.092695 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092514 11 H 0.000000 12 C -0.185247 13 H 0.000000 14 C 0.092728 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9109 YY= -44.4854 ZZ= -36.4984 XY= 1.5453 XZ= 0.1819 YZ= -1.0414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0540 YY= -5.5205 ZZ= 2.4664 XY= 1.5453 XZ= 0.1819 YZ= -1.0414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5487 YYY= 159.6132 ZZZ= 84.6437 XYY= -13.0092 XXY= 43.5976 XXZ= 27.8363 XZZ= -7.9225 YZZ= 45.2635 YYZ= 36.8845 XYZ= -1.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.7532 YYYY= -751.5781 ZZZZ= -248.2700 XXXY= 30.2794 XXXZ= 23.5101 YYYX= 47.8764 YYYZ= -180.4696 ZZZX= 25.3327 ZZZY= -144.7324 XXYY= -164.2578 XXZZ= -95.0003 YYZZ= -156.5533 XXYZ= -45.7467 YYXZ= 16.0723 ZZXY= 11.1149 N-N= 2.317713071573D+02 E-N=-1.001883459925D+03 KE= 2.312269595587D+02 Exact polarizability: 70.560 2.138 58.677 -1.579 9.017 55.616 Approx polarizability: 68.802 2.153 56.838 -1.991 11.372 53.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006453 -0.000004892 -0.000022224 2 1 0.000003329 0.000003614 -0.000001007 3 6 -0.000016763 0.000045422 0.000034897 4 1 -0.000019395 0.000014025 0.000001207 5 1 0.000002917 0.000018185 -0.000014835 6 6 0.000050156 0.000051086 0.000067186 7 1 0.000022900 0.000006282 -0.000029925 8 1 0.000001695 -0.000027359 -0.000000084 9 1 0.000015919 -0.000027464 -0.000011929 10 6 -0.000011503 0.000021351 -0.000042432 11 1 0.000029278 0.000002064 0.000017296 12 6 -0.000050309 -0.000046583 0.000000961 13 1 -0.000001022 -0.000003260 0.000002065 14 6 -0.000018652 -0.000083686 -0.000024033 15 1 -0.000001103 0.000018024 0.000001262 16 1 -0.000000994 0.000013192 0.000021596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083686 RMS 0.000027174 ----------------------------------------------------------------------------------------------- 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 C 1 -0.000039( 2) 2 -0.000007( 16) 4 H 3 -0.000011( 3) 1 -0.000028( 17) 2 -0.000028( 30) 0 5 H 3 0.000019( 4) 1 0.000001( 18) 2 0.000035( 31) 0 6 C 1 -0.000008( 5) 3 0.000109( 19) 5 -0.000009( 32) 0 7 H 6 0.000028( 6) 1 -0.000047( 20) 3 0.000021( 33) 0 8 H 6 -0.000001( 7) 1 0.000017( 21) 3 -0.000046( 34) 0 9 H 6 0.000026( 8) 1 -0.000087( 22) 3 -0.000044( 35) 0 10 C 6 0.000071( 9) 1 0.000485( 23) 3 0.000248( 36) 0 11 H 10 0.000016( 10) 6 -0.000002( 24) 1 -0.000061( 37) 0 12 C 10 -0.000064( 11) 6 0.000307( 25) 1 -0.000035( 38) 0 13 H 12 -0.000002( 12) 10 -0.000002( 26) 6 -0.000006( 39) 0 14 C 12 -0.000033( 13) 10 -0.000017( 27) 6 0.000072( 40) 0 15 H 14 -0.000001( 14) 12 0.000013( 28) 10 0.000030( 41) 0 16 H 14 0.000018( 15) 12 0.000011( 29) 10 -0.000030( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000484507 RMS 0.000103105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202495 1.197208 0.773038 2 1 0 -0.206496 1.196506 1.848889 3 6 0 1.007857 1.217457 0.121995 4 1 0 1.898927 1.487453 0.660542 5 1 0 1.043558 1.436284 -0.928519 6 6 0 -1.360788 0.757495 0.111498 7 1 0 -1.478472 1.017354 -0.925831 8 1 0 -2.289350 0.756678 0.657006 9 1 0 -1.896338 -1.488549 -0.657044 10 6 0 -1.022472 -1.174600 -0.111532 11 1 0 -1.044989 -1.459140 0.925765 12 6 0 0.216288 -1.194618 -0.773057 13 1 0 0.212319 -1.194954 -1.848912 14 6 0 1.361604 -0.802942 -0.121927 15 1 0 2.291354 -0.754533 -0.660565 16 1 0 1.469560 -0.997110 0.928499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.374490 2.111222 0.000000 4 H 2.124353 2.435083 1.075610 0.000000 5 H 2.122523 3.055180 1.073657 1.805378 0.000000 6 C 1.404502 2.131584 2.412914 3.385267 2.706154 7 H 2.132281 3.057628 2.705516 3.760904 2.556589 8 H 2.135999 2.439736 3.371962 4.251554 3.752869 9 H 3.482460 4.042868 4.045209 4.999666 4.155880 10 C 2.660883 3.182956 3.146221 4.027059 3.428216 11 H 2.790932 2.933885 3.467620 4.173655 4.022919 12 C 2.878650 3.573629 2.691803 3.475628 2.762280 13 H 3.573392 4.423598 3.215133 4.041944 2.908865 14 C 2.692205 3.215718 2.065586 2.479291 2.401224 15 H 3.476175 4.042668 2.479618 2.631696 2.535443 16 H 2.763144 2.910022 2.401650 2.535589 3.090534 6 7 8 9 10 6 C 0.000000 7 H 1.075838 0.000000 8 H 1.076943 1.797456 0.000000 9 H 2.433554 2.554684 2.631014 0.000000 10 C 1.974130 2.382368 2.434228 1.076934 0.000000 11 H 2.382484 3.122393 2.555487 1.797482 1.075851 12 C 2.660893 2.790765 3.482938 2.136128 1.404472 13 H 3.182755 2.933455 4.043122 2.439914 2.131574 14 C 3.146565 3.467820 4.045815 3.372031 2.412894 15 H 4.027462 4.173911 5.000260 4.251536 3.385165 16 H 3.428848 4.023369 4.156787 3.752962 2.706177 11 12 13 14 15 11 H 0.000000 12 C 2.132319 0.000000 13 H 3.057686 1.075862 0.000000 14 C 2.705539 1.374457 2.111163 0.000000 15 H 3.760864 2.124201 2.434857 1.075597 0.000000 16 H 2.556645 2.122497 3.055128 1.073662 1.805357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902685 4.0343979 2.4717625 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7700198608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.620551013 A.U. after 10 cycles Convg = 0.7778D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D+01 3.28D+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= 7.79D-01 2.21D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-03 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-07 9.60D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-09 6.02D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.51D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.21D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 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 0.003508016 0.000537519 0.000328126 2 1 0.000125954 0.000077743 0.000003435 3 6 -0.003378492 0.012137137 0.002562559 4 1 -0.000116931 0.000047728 0.000032448 5 1 -0.000044490 -0.000639614 0.000269051 6 6 -0.000120677 -0.012536918 -0.003113665 7 1 -0.000091107 0.000270014 0.000351388 8 1 0.000182765 0.000060462 -0.000156420 9 1 0.000216585 -0.000050301 0.000144035 10 6 -0.004450806 0.011803111 0.003138144 11 1 0.000011089 -0.000284370 -0.000363776 12 6 0.003439922 0.000639669 -0.000347504 13 1 0.000139646 -0.000031832 -0.000002262 14 6 0.000927638 -0.012598351 -0.002553741 15 1 -0.000080661 -0.000047773 -0.000030153 16 1 -0.000268449 0.000615775 -0.000261664 ------------------------------------------------------------------- Cartesian Forces: Max 0.012598351 RMS 0.003802231 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000003( 1) 3 C 1 -0.004473( 2) 2 -0.000253( 16) 4 H 3 -0.000067( 3) 1 -0.000200( 17) 2 -0.000095( 30) 0 5 H 3 -0.000412( 4) 1 0.000076( 18) 2 0.000252( 31) 0 6 C 1 0.005227( 5) 3 0.012304( 19) 5 -0.001245( 32) 0 7 H 6 -0.000275( 6) 1 -0.000089( 20) 3 -0.000634( 33) 0 8 H 6 -0.000238( 7) 1 0.000046( 21) 3 0.000118( 34) 0 9 H 6 -0.000046( 8) 1 -0.001194( 22) 3 0.000162( 35) 0 10 C 6 -0.000094( 9) 1 0.049141( 23) 3 0.023170( 36) 0 11 H 10 -0.000287( 10) 6 0.000724( 24) 1 0.000122( 37) 0 12 C 10 0.005172( 11) 6 0.048282( 25) 1 -0.002658( 38) 0 13 H 12 0.000002( 12) 10 0.000284( 26) 6 -0.000057( 39) 0 14 C 12 -0.004463( 13) 10 0.012438( 27) 6 0.022781( 40) 0 15 H 14 -0.000056( 14) 12 -0.000159( 28) 10 -0.000039( 41) 0 16 H 14 -0.000413( 15) 12 0.000086( 29) 10 -0.001048( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049140863 RMS 0.012164471 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 -0.196048 1.198164 0.773456 2 1 0 -0.204101 1.198552 1.849250 3 6 0 1.001326 1.239214 0.127175 4 1 0 1.899365 1.489657 0.662518 5 1 0 1.043013 1.424155 -0.928765 6 6 0 -1.360647 0.734693 0.106308 7 1 0 -1.481503 1.024715 -0.923890 8 1 0 -2.288227 0.758013 0.654673 9 1 0 -1.894666 -1.490017 -0.654781 10 6 0 -1.030160 -1.153079 -0.106351 11 1 0 -1.045341 -1.467017 0.923812 12 6 0 0.222635 -1.193397 -0.773478 13 1 0 0.215212 -1.196215 -1.849273 14 6 0 1.362804 -0.825608 -0.127106 15 1 0 2.292532 -0.756107 -0.662431 16 1 0 1.464790 -0.985570 0.928822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361275 2.102438 0.000000 4 H 2.118498 2.432621 1.075076 0.000000 5 H 2.117522 3.053449 1.072824 1.808262 0.000000 6 C 1.419924 2.142571 2.415346 3.392201 2.706348 7 H 2.136226 3.058149 2.704660 3.763393 2.555925 8 H 2.141274 2.442268 3.366150 4.251035 3.748090 9 H 3.485897 4.044327 4.055482 5.000841 4.146978 10 C 2.645401 3.168109 3.147148 4.019618 3.408306 11 H 2.801266 2.944381 3.485278 4.181087 4.018973 12 C 2.878865 3.575223 2.708346 3.474520 2.747493 13 H 3.575037 4.426037 3.233519 4.044673 2.898091 14 C 2.708631 3.233944 2.111591 2.504368 2.409639 15 H 3.474763 4.045047 2.504396 2.636954 2.527009 16 H 2.747948 2.898754 2.409793 2.527157 3.071693 6 7 8 9 10 6 C 0.000000 7 H 1.077045 0.000000 8 H 1.077800 1.792706 0.000000 9 H 2.411175 2.562616 2.631197 0.000000 10 C 1.928245 2.369571 2.411258 1.077810 0.000000 11 H 2.369653 3.132566 2.562803 1.792718 1.077044 12 C 2.645437 2.801201 3.485978 2.141270 1.419922 13 H 3.167970 2.944096 4.044250 2.442277 2.142566 14 C 3.147413 3.485490 4.055744 3.366154 2.415356 15 H 4.019846 4.181271 5.001068 4.251037 3.392211 16 H 3.408655 4.019257 4.147334 3.748095 2.706366 11 12 13 14 15 11 H 0.000000 12 C 2.136217 0.000000 13 H 3.058158 1.075825 0.000000 14 C 2.704625 1.361268 2.102422 0.000000 15 H 3.763370 2.118497 2.432602 1.075080 0.000000 16 H 2.555890 2.117538 3.053462 1.072834 1.808285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881905 4.0316627 2.4698729 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7533097808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.623974389 A.U. after 10 cycles Convg = 0.7268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D+01 3.10D+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= 7.67D-01 2.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 9.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-09 8.06D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 2.34D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 0.005585576 0.000739967 0.000664047 2 1 0.000182350 0.000199063 0.000028159 3 6 -0.005740719 0.021956533 0.004602206 4 1 -0.000075144 0.000323134 0.000125730 5 1 -0.000076332 -0.001042477 0.000325371 6 6 0.000142590 -0.022840540 -0.005227235 7 1 -0.000201324 0.000385363 0.000400553 8 1 0.000243168 0.000051719 -0.000262539 9 1 0.000252693 0.000032304 0.000267048 10 6 -0.007642410 0.021522427 0.005214495 11 1 -0.000058998 -0.000427922 -0.000398917 12 6 0.005499395 0.001183329 -0.000659413 13 1 0.000238933 -0.000130394 -0.000027830 14 6 0.002043994 -0.022584467 -0.004598379 15 1 0.000035295 -0.000327573 -0.000122884 16 1 -0.000429067 0.000959534 -0.000330412 ------------------------------------------------------------------- Cartesian Forces: Max 0.022840540 RMS 0.006827475 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000028( 1) 3 C 1 -0.007581( 2) 2 -0.000347( 16) 4 H 3 0.000089( 3) 1 -0.000393( 17) 2 -0.000505( 30) 0 5 H 3 -0.000562( 4) 1 0.000117( 18) 2 0.000981( 31) 0 6 C 1 0.009248( 5) 3 0.023027( 19) 5 -0.002648( 32) 0 7 H 6 -0.000287( 6) 1 0.000002( 20) 3 -0.000919( 33) 0 8 H 6 -0.000343( 7) 1 0.000171( 21) 3 0.000135( 34) 0 9 H 6 -0.000169( 8) 1 -0.001416( 22) 3 0.000443( 35) 0 10 C 6 -0.000138( 9) 1 0.090101( 23) 3 0.042157( 36) 0 11 H 10 -0.000286( 10) 6 0.000995( 24) 1 0.000313( 37) 0 12 C 10 0.009220( 11) 6 0.089073( 25) 1 -0.005254( 38) 0 13 H 12 0.000028( 12) 10 0.000486( 26) 6 -0.000234( 39) 0 14 C 12 -0.007585( 13) 10 0.023377( 27) 6 0.042106( 40) 0 15 H 14 0.000085( 14) 12 -0.000390( 28) 10 -0.000502( 41) 0 16 H 14 -0.000569( 15) 12 0.000116( 29) 10 -0.001674( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.090100892 RMS 0.022365599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62863 # 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 -0.190501 1.198828 0.774082 2 1 0 -0.202400 1.201346 1.849788 3 6 0 0.995506 1.261290 0.132101 4 1 0 1.899240 1.495224 0.664559 5 1 0 1.042381 1.412691 -0.928225 6 6 0 -1.360321 0.711595 0.101300 7 1 0 -1.483950 1.029183 -0.921696 8 1 0 -2.286678 0.758061 0.652074 9 1 0 -1.893190 -1.489565 -0.652173 10 6 0 -1.037707 -1.131250 -0.101348 11 1 0 -1.046131 -1.472022 0.921622 12 6 0 0.228074 -1.192151 -0.774101 13 1 0 0.217761 -1.198310 -1.849810 14 6 0 1.364814 -0.848335 -0.132031 15 1 0 2.294292 -0.761371 -0.664458 16 1 0 1.460279 -0.974967 0.928283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350057 2.094999 0.000000 4 H 2.113495 2.430643 1.074696 0.000000 5 H 2.112720 3.051476 1.072105 1.810519 0.000000 6 C 1.434751 2.153567 2.419304 3.399422 2.706369 7 H 2.139499 3.058290 2.704083 3.765551 2.555283 8 H 2.145489 2.444430 3.361004 4.250350 3.742796 9 H 3.487235 4.044699 4.065323 5.002527 4.137254 10 C 2.629334 3.153677 3.148444 4.013806 3.388529 11 H 2.808435 2.953011 3.501803 4.188776 4.013152 12 C 2.879038 3.577560 2.725716 3.476280 2.733506 13 H 3.577396 4.429663 3.253074 4.050253 2.889056 14 C 2.725971 3.253453 2.157932 2.532278 2.418703 15 H 3.476489 4.050576 2.532294 2.648504 2.522578 16 H 2.733904 2.889639 2.418836 2.522713 3.053223 6 7 8 9 10 6 C 0.000000 7 H 1.078271 0.000000 8 H 1.078726 1.787354 0.000000 9 H 2.386792 2.565972 2.628254 0.000000 10 C 1.881814 2.353630 2.386854 1.078726 0.000000 11 H 2.353684 3.137760 2.566103 1.787358 1.078270 12 C 2.629368 2.808405 3.487303 2.145479 1.434749 13 H 3.153556 2.952786 4.044630 2.444438 2.153559 14 C 3.148680 3.502014 4.065553 3.360999 2.419316 15 H 4.014002 4.188958 5.002722 4.250344 3.399430 16 H 3.388831 4.013418 4.137556 3.742781 2.706381 11 12 13 14 15 11 H 0.000000 12 C 2.139487 0.000000 13 H 3.058297 1.075776 0.000000 14 C 2.704039 1.350053 2.094989 0.000000 15 H 3.765515 2.113493 2.430629 1.074696 0.000000 16 H 2.555230 2.112726 3.051480 1.072108 1.810532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848609 4.0274790 2.4669485 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7297496395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.628968289 A.U. after 11 cycles Convg = 0.3462D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D+01 2.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-01 2.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-03 1.97D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-09 8.97D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-14 2.35D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006006319 0.000536829 0.001065666 2 1 0.000145221 0.000344922 0.000060493 3 6 -0.006593226 0.028510103 0.005691252 4 1 -0.000117473 0.000859537 0.000205543 5 1 -0.000091365 -0.001169406 0.000389290 6 6 0.000595802 -0.029395415 -0.006264702 7 1 -0.000184029 0.000193794 0.000409475 8 1 0.000297819 -0.000123618 -0.000349709 9 1 0.000238197 0.000214187 0.000350028 10 6 -0.009434196 0.027844540 0.006258797 11 1 -0.000108207 -0.000242643 -0.000408675 12 6 0.005827310 0.001521352 -0.001062235 13 1 0.000254035 -0.000279454 -0.000060250 14 6 0.003467798 -0.029038911 -0.005691373 15 1 0.000180814 -0.000847801 -0.000204645 16 1 -0.000484819 0.001071984 -0.000388952 ------------------------------------------------------------------- Cartesian Forces: Max 0.029395415 RMS 0.008737275 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000060( 1) 3 C 1 -0.008965( 2) 2 -0.000228( 16) 4 H 3 0.000241( 3) 1 -0.000738( 17) 2 -0.001384( 30) 0 5 H 3 -0.000654( 4) 1 0.000119( 18) 2 0.002338( 31) 0 6 C 1 0.011666( 5) 3 0.031319( 19) 5 -0.004199( 32) 0 7 H 6 -0.000338( 6) 1 0.000149( 20) 3 -0.000615( 33) 0 8 H 6 -0.000431( 7) 1 0.000381( 21) 3 -0.000135( 34) 0 9 H 6 -0.000360( 8) 1 -0.001216( 22) 3 0.000602( 35) 0 10 C 6 0.000101( 9) 1 0.120014( 23) 3 0.055520( 36) 0 11 H 10 -0.000337( 10) 6 0.000621( 24) 1 0.000351( 37) 0 12 C 10 0.011643( 11) 6 0.118666( 25) 1 -0.007657( 38) 0 13 H 12 0.000060( 12) 10 0.000516( 26) 6 -0.000501( 39) 0 14 C 12 -0.008965( 13) 10 0.031654( 27) 6 0.056160( 40) 0 15 H 14 0.000240( 14) 12 -0.000736( 28) 10 -0.001383( 41) 0 16 H 14 -0.000655( 15) 12 0.000119( 29) 10 -0.001867( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.120013882 RMS 0.029773606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94289 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186013 1.199128 0.774913 2 1 0 -0.201627 1.204969 1.850510 3 6 0 0.990391 1.283791 0.136762 4 1 0 1.898270 1.505487 0.666861 5 1 0 1.041766 1.402865 -0.926894 6 6 0 -1.359637 0.688456 0.096595 7 1 0 -1.485463 1.030281 -0.919523 8 1 0 -2.284744 0.756018 0.649112 9 1 0 -1.892066 -1.487011 -0.649210 10 6 0 -1.044930 -1.109258 -0.096647 11 1 0 -1.047189 -1.473551 0.919451 12 6 0 0.232395 -1.190919 -0.774929 13 1 0 0.219722 -1.201491 -1.850530 14 6 0 1.367636 -0.871224 -0.136693 15 1 0 2.296860 -0.771350 -0.666754 16 1 0 1.456350 -0.965909 0.926958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341018 2.089032 0.000000 4 H 2.109447 2.429178 1.074429 0.000000 5 H 2.108339 3.049453 1.071532 1.812232 0.000000 6 C 1.448550 2.164253 2.424597 3.406861 2.706409 7 H 2.142007 3.058077 2.703675 3.767238 2.554557 8 H 2.148685 2.446281 3.356718 4.249662 3.737362 9 H 3.486271 4.043877 4.074759 5.005371 4.127452 10 C 2.612662 3.139782 3.150190 4.010270 3.369625 11 H 2.811713 2.959108 3.516714 4.196928 4.005808 12 C 2.879131 3.580724 2.744072 3.482026 2.721377 13 H 3.580578 4.434668 3.274124 4.059866 2.882972 14 C 2.744304 3.274468 2.204809 2.564376 2.429422 15 H 3.482219 4.060160 2.564392 2.668593 2.523915 16 H 2.721738 2.883496 2.429543 2.524033 3.036401 6 7 8 9 10 6 C 0.000000 7 H 1.079431 0.000000 8 H 1.079659 1.781765 0.000000 9 H 2.360585 2.564207 2.621262 0.000000 10 C 1.835254 2.334271 2.360625 1.079658 0.000000 11 H 2.334307 3.137369 2.564294 1.781768 1.079431 12 C 2.612694 2.811703 3.486322 2.148676 1.448549 13 H 3.139677 2.958925 4.043810 2.446291 2.164245 14 C 3.150404 3.516919 4.074958 3.356713 2.424611 15 H 4.010450 4.197111 5.005542 4.249657 3.406870 16 H 3.369898 4.006062 4.127713 3.737344 2.706422 11 12 13 14 15 11 H 0.000000 12 C 2.141994 0.000000 13 H 3.058084 1.075728 0.000000 14 C 2.703631 1.341016 2.089024 0.000000 15 H 3.767201 2.109445 2.429167 1.074429 0.000000 16 H 2.554499 2.108344 3.049457 1.071535 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): 4.5806599 4.0211739 2.4628965 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6956940502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 833311 trying DSYEV. SCF Done: E(RHF) = -231.634834372 A.U. after 11 cycles Convg = 0.3004D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D+01 2.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-01 1.96D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-05 1.77D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 8.65D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-14 2.35D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005201913 0.000070887 0.001396060 2 1 0.000030191 0.000475066 0.000087772 3 6 -0.006443679 0.031893207 0.005982688 4 1 -0.000204033 0.001557644 0.000281793 5 1 -0.000080810 -0.001034855 0.000460778 6 6 0.001223892 -0.032129412 -0.006376010 7 1 -0.000097053 -0.000161429 0.000373098 8 1 0.000335736 -0.000400509 -0.000413515 9 1 0.000179679 0.000488549 0.000413759 10 6 -0.009770033 0.030629818 0.006371171 11 1 -0.000146946 0.000120499 -0.000372548 12 6 0.004913744 0.001688885 -0.001392855 13 1 0.000190116 -0.000440220 -0.000087547 14 6 0.004759465 -0.032172297 -0.005982955 15 1 0.000336601 -0.001534259 -0.000281202 16 1 -0.000428783 0.000948424 -0.000460488 ------------------------------------------------------------------- Cartesian Forces: Max 0.032172297 RMS 0.009578638 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000088( 1) 3 C 1 -0.009107( 2) 2 0.000067( 16) 4 H 3 0.000397( 3) 1 -0.001176( 17) 2 -0.002549( 30) 0 5 H 3 -0.000692( 4) 1 0.000105( 18) 2 0.004047( 31) 0 6 C 1 0.012503( 5) 3 0.036914( 19) 5 -0.005645( 32) 0 7 H 6 -0.000386( 6) 1 0.000323( 20) 3 0.000014( 33) 0 8 H 6 -0.000489( 7) 1 0.000637( 21) 3 -0.000581( 34) 0 9 H 6 -0.000621( 8) 1 -0.000665( 22) 3 0.000700( 35) 0 10 C 6 0.000973( 9) 1 0.138633( 23) 3 0.063441( 36) 0 11 H 10 -0.000386( 10) 6 -0.000116( 24) 1 0.000302( 37) 0 12 C 10 0.012483( 11) 6 0.136976( 25) 1 -0.009675( 38) 0 13 H 12 0.000087( 12) 10 0.000387( 26) 6 -0.000789( 39) 0 14 C 12 -0.009106( 13) 10 0.037077( 27) 6 0.064972( 40) 0 15 H 14 0.000397( 14) 12 -0.001175( 28) 10 -0.002549( 41) 0 16 H 14 -0.000693( 15) 12 0.000105( 29) 10 -0.001603( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.138632659 RMS 0.034368133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25712 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182600 1.199039 0.775902 2 1 0 -0.202031 1.209399 1.851370 3 6 0 0.985864 1.306749 0.141199 4 1 0 1.896244 1.521370 0.669590 5 1 0 1.041332 1.395360 -0.924785 6 6 0 -1.358515 0.665629 0.092254 7 1 0 -1.485983 1.028045 -0.917598 8 1 0 -2.282512 0.751617 0.645785 9 1 0 -1.891463 -1.482130 -0.645882 10 6 0 -1.051633 -1.087411 -0.092309 11 1 0 -1.048444 -1.471612 0.917529 12 6 0 0.235573 -1.189684 -0.775916 13 1 0 0.220849 -1.205823 -1.851389 14 6 0 1.371167 -0.894346 -0.141130 15 1 0 2.300345 -0.786978 -0.669478 16 1 0 1.453383 -0.958978 0.924853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334075 2.084528 0.000000 4 H 2.106369 2.428311 1.074267 0.000000 5 H 2.104493 3.047553 1.071099 1.813501 0.000000 6 C 1.461054 2.174312 2.430956 3.414538 2.706685 7 H 2.143826 3.057549 2.703471 3.768553 2.553878 8 H 2.150988 2.447734 3.353365 4.249128 3.732163 9 H 3.482866 4.041630 4.083669 5.009811 4.118133 10 C 2.595547 3.126507 3.152447 4.009515 3.352263 11 H 2.811072 2.962481 3.529927 4.206020 3.997601 12 C 2.879064 3.584652 2.763370 3.492439 2.711800 13 H 3.584522 4.441008 3.296768 4.074293 2.880614 14 C 2.763585 3.297083 2.252330 2.601665 2.442470 15 H 3.492621 4.074566 2.601682 2.699050 2.532369 16 H 2.712133 2.881092 2.442582 2.532472 3.022227 6 7 8 9 10 6 C 0.000000 7 H 1.080460 0.000000 8 H 1.080537 1.776243 0.000000 9 H 2.332755 2.557190 2.609779 0.000000 10 C 1.789242 2.311907 2.332781 1.080537 0.000000 11 H 2.311930 3.131680 2.557247 1.776245 1.080460 12 C 2.595577 2.811076 3.482906 2.150980 1.461054 13 H 3.126416 2.962332 4.041567 2.447745 2.174304 14 C 3.152643 3.530127 4.083846 3.353359 2.430971 15 H 4.009683 4.206203 5.009966 4.249123 3.414548 16 H 3.352513 3.997844 4.118364 3.732143 2.706699 11 12 13 14 15 11 H 0.000000 12 C 2.143814 0.000000 13 H 3.057557 1.075695 0.000000 14 C 2.703426 1.334073 2.084522 0.000000 15 H 3.768514 2.106368 2.428301 1.074267 0.000000 16 H 2.553818 2.104496 3.047555 1.071101 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): 4.5760735 4.0120092 2.4576401 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6489075107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.640984875 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D+01 2.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-01 1.87D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 7.84D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 4.35D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.31D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003853639 -0.000454850 0.001562611 2 1 -0.000126370 0.000571262 0.000100491 3 6 -0.005890066 0.032775358 0.005824927 4 1 -0.000326219 0.002281871 0.000353914 5 1 -0.000042407 -0.000722070 0.000520021 6 6 0.001885337 -0.031561029 -0.005853064 7 1 0.000015298 -0.000519551 0.000298585 8 1 0.000345825 -0.000678539 -0.000448070 9 1 0.000094648 0.000754126 0.000448218 10 6 -0.008953176 0.030320612 0.005849087 11 1 -0.000162801 0.000495045 -0.000298185 12 6 0.003467834 0.001727266 -0.001559774 13 1 0.000075536 -0.000583289 -0.000100304 14 6 0.005581417 -0.032816003 -0.005825154 15 1 0.000467674 -0.002257068 -0.000353528 16 1 -0.000286169 0.000666860 -0.000519775 ------------------------------------------------------------------- Cartesian Forces: Max 0.032816003 RMS 0.009577360 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000100( 1) 3 C 1 -0.008681( 2) 2 0.000448( 16) 4 H 3 0.000530( 3) 1 -0.001655( 17) 2 -0.003770( 30) 0 5 H 3 -0.000675( 4) 1 0.000100( 18) 2 0.005753( 31) 0 6 C 1 0.012163( 5) 3 0.040105( 19) 5 -0.006782( 32) 0 7 H 6 -0.000402( 6) 1 0.000454( 20) 3 0.000684( 33) 0 8 H 6 -0.000509( 7) 1 0.000871( 21) 3 -0.001034( 34) 0 9 H 6 -0.000859( 8) 1 0.000029( 22) 3 0.000751( 35) 0 10 C 6 0.002751( 9) 1 0.147748( 23) 3 0.066976( 36) 0 11 H 10 -0.000401( 10) 6 -0.000884( 24) 1 0.000200( 37) 0 12 C 10 0.012145( 11) 6 0.145917( 25) 1 -0.011335( 38) 0 13 H 12 0.000100( 12) 10 0.000154( 26) 6 -0.001045( 39) 0 14 C 12 -0.008678( 13) 10 0.040005( 27) 6 0.069351( 40) 0 15 H 14 0.000530( 14) 12 -0.001654( 28) 10 -0.003771( 41) 0 16 H 14 -0.000676( 15) 12 0.000100( 29) 10 -0.001032( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.147747984 RMS 0.036622160 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 = 1.57133 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180181 1.198592 0.776993 2 1 0 -0.203808 1.214611 1.852297 3 6 0 0.981710 1.330253 0.145514 4 1 0 1.892871 1.543572 0.672939 5 1 0 1.041262 1.390717 -0.921913 6 6 0 -1.356925 0.643633 0.088314 7 1 0 -1.485513 1.022946 -0.916097 8 1 0 -2.280098 0.745025 0.642135 9 1 0 -1.891434 -1.475121 -0.642231 10 6 0 -1.057613 -1.066185 -0.088372 11 1 0 -1.049740 -1.466648 0.916030 12 6 0 0.237694 -1.188448 -0.777005 13 1 0 0.220952 -1.211353 -1.852314 14 6 0 1.375236 -0.917855 -0.145445 15 1 0 2.304708 -0.809006 -0.672825 16 1 0 1.451732 -0.954619 0.921984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328944 2.081330 0.000000 4 H 2.104135 2.427995 1.074195 0.000000 5 H 2.101218 3.045891 1.070795 1.814429 0.000000 6 C 1.472068 2.183422 2.438019 3.422404 2.707397 7 H 2.145064 3.056716 2.703451 3.769558 2.553406 8 H 2.152571 2.448670 3.350898 4.248799 3.727546 9 H 3.477259 4.037996 4.092141 5.016288 4.109982 10 C 2.578364 3.114035 3.155385 4.011955 3.337130 11 H 2.806950 2.963334 3.541629 4.216572 3.989343 12 C 2.878800 3.589268 2.783604 3.507974 2.705330 13 H 3.589151 4.448580 3.321119 4.094121 2.882590 14 C 2.783804 3.321410 2.300763 2.645056 2.458444 15 H 3.508147 4.094376 2.645076 2.741408 2.548946 16 H 2.705639 2.883029 2.458549 2.549036 3.011485 6 7 8 9 10 6 C 0.000000 7 H 1.081322 0.000000 8 H 1.081316 1.771071 0.000000 9 H 2.304022 2.545607 2.594167 0.000000 10 C 1.744788 2.287509 2.304038 1.081317 0.000000 11 H 2.287523 3.121645 2.545642 1.771073 1.081321 12 C 2.578393 2.806966 3.477291 2.152564 1.472068 13 H 3.113954 2.963211 4.037938 2.448683 2.183414 14 C 3.155566 3.541822 4.092300 3.350891 2.438035 15 H 4.012113 4.216754 5.016431 4.248794 3.422416 16 H 3.337360 3.989576 4.110190 3.727526 2.707412 11 12 13 14 15 11 H 0.000000 12 C 2.145053 0.000000 13 H 3.056725 1.075683 0.000000 14 C 2.703407 1.328943 2.081326 0.000000 15 H 3.769519 2.104133 2.427987 1.074196 0.000000 16 H 2.553345 2.101220 3.045893 1.070797 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): 4.5717599 3.9987963 2.4509869 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5845946781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.646990181 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D+01 2.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-05 1.84D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-07 1.04D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 7.21D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.32D-08. Inverted reduced A of dimension 319 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 0.002475225 -0.000847014 0.001563466 2 1 -0.000286676 0.000627894 0.000096208 3 6 -0.005328844 0.031925015 0.005499816 4 1 -0.000475579 0.002909337 0.000419495 5 1 0.000016499 -0.000330177 0.000558204 6 6 0.002414483 -0.028394487 -0.004989456 7 1 0.000119998 -0.000760213 0.000205022 8 1 0.000326916 -0.000860101 -0.000450347 9 1 0.000015157 0.000918968 0.000450421 10 6 -0.007378535 0.027522726 0.004986219 11 1 -0.000145960 0.000756572 -0.000204744 12 6 0.002038648 0.001629352 -0.001561088 13 1 -0.000056044 -0.000690515 -0.000096054 14 6 0.005821888 -0.031827316 -0.005499885 15 1 0.000540304 -0.002897963 -0.000419253 16 1 -0.000097479 0.000317921 -0.000558023 ------------------------------------------------------------------- Cartesian Forces: Max 0.031925015 RMS 0.008979378 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000096( 1) 3 C 1 -0.008161( 2) 2 0.000813( 16) 4 H 3 0.000611( 3) 1 -0.002124( 17) 2 -0.004838( 30) 0 5 H 3 -0.000619( 4) 1 0.000116( 18) 2 0.007120( 31) 0 6 C 1 0.011121( 5) 3 0.041344( 19) 5 -0.007448( 32) 0 7 H 6 -0.000372( 6) 1 0.000489( 20) 3 0.001176( 33) 0 8 H 6 -0.000490( 7) 1 0.001015( 21) 3 -0.001332( 34) 0 9 H 6 -0.000994( 8) 1 0.000599( 22) 3 0.000763( 35) 0 10 C 6 0.005589( 9) 1 0.149667( 23) 3 0.067286( 36) 0 11 H 10 -0.000372( 10) 6 -0.001429( 24) 1 0.000067( 37) 0 12 C 10 0.011106( 11) 6 0.147830( 25) 1 -0.012736( 38) 0 13 H 12 0.000096( 12) 10 -0.000114( 26) 6 -0.001237( 39) 0 14 C 12 -0.008158( 13) 10 0.040960( 27) 6 0.070263( 40) 0 15 H 14 0.000611( 14) 12 -0.002123( 28) 10 -0.004838( 41) 0 16 H 14 -0.000620( 15) 12 0.000115( 29) 10 -0.000331( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.149667451 RMS 0.037114302 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 = 1.88552 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178632 1.197892 0.778141 2 1 0 -0.207082 1.220592 1.853217 3 6 0 0.977669 1.354478 0.149852 4 1 0 1.887773 1.572582 0.677139 5 1 0 1.041725 1.389362 -0.918267 6 6 0 -1.354894 0.623166 0.084792 7 1 0 -1.484098 1.015848 -0.915130 8 1 0 -2.277623 0.736881 0.638241 9 1 0 -1.891874 -1.466629 -0.638337 10 6 0 -1.062657 -1.046248 -0.084852 11 1 0 -1.050825 -1.459484 0.915064 12 6 0 0.238912 -1.187269 -0.778151 13 1 0 0.219906 -1.218112 -1.853234 14 6 0 1.379656 -0.942006 -0.149784 15 1 0 2.309761 -0.838023 -0.677023 16 1 0 1.451700 -0.953173 0.918341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325254 2.079185 0.000000 4 H 2.102528 2.428060 1.074193 0.000000 5 H 2.098507 3.044524 1.070607 1.815127 0.000000 6 C 1.481430 2.191281 2.445383 3.430328 2.708683 7 H 2.145821 3.055557 2.703545 3.770250 2.553293 8 H 2.153570 2.448934 3.349160 4.248580 3.723778 9 H 3.470055 4.033301 4.100508 5.025238 4.103785 10 C 2.561722 3.102689 3.159351 4.017952 3.324937 11 H 2.800200 2.962236 3.552284 4.229113 3.981934 12 C 2.878434 3.594552 2.804894 3.528936 2.702438 13 H 3.594446 4.457282 3.347353 4.119774 2.889372 14 C 2.805080 3.347623 2.350577 2.695392 2.477911 15 H 3.529102 4.120014 2.695414 2.796936 2.574366 16 H 2.702725 2.889776 2.478010 2.574447 3.004776 6 7 8 9 10 6 C 0.000000 7 H 1.082006 0.000000 8 H 1.081973 1.766484 0.000000 9 H 2.275634 2.530926 2.575638 0.000000 10 C 1.703269 2.262568 2.275644 1.081974 0.000000 11 H 2.262574 3.108795 2.530945 1.766485 1.082005 12 C 2.561750 2.800224 3.470082 2.153564 1.481430 13 H 3.102619 2.962135 4.033249 2.448948 2.191274 14 C 3.159518 3.552469 4.100651 3.349153 2.445399 15 H 4.018101 4.229291 5.025370 4.248574 3.430340 16 H 3.325149 3.982156 4.103972 3.723758 2.708699 11 12 13 14 15 11 H 0.000000 12 C 2.145810 0.000000 13 H 3.055567 1.075693 0.000000 14 C 2.703502 1.325253 2.079182 0.000000 15 H 3.770212 2.102526 2.428051 1.074193 0.000000 16 H 2.553232 2.098509 3.044525 1.070610 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684367 3.9797859 2.4425539 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4912799182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.652562003 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-05 1.89D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 7.14D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-12 3.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 2.70D-08. Inverted reduced A of dimension 317 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 0.001321467 -0.000958822 0.001459078 2 1 -0.000420799 0.000646428 0.000079369 3 6 -0.004910552 0.029985857 0.005165407 4 1 -0.000640944 0.003351934 0.000473137 5 1 0.000082078 0.000062931 0.000574733 6 6 0.002692963 -0.023386601 -0.004004957 7 1 0.000200233 -0.000830272 0.000112258 8 1 0.000286255 -0.000888630 -0.000422936 9 1 -0.000032792 0.000932365 0.000422942 10 6 -0.005414480 0.022907724 0.004002390 11 1 -0.000094199 0.000849391 -0.000112088 12 6 0.000915781 0.001343786 -0.001457193 13 1 -0.000175959 -0.000753083 -0.000079241 14 6 0.005558002 -0.029862809 -0.005165303 15 1 0.000535095 -0.003370351 -0.000472987 16 1 0.000097850 -0.000029849 -0.000574609 ------------------------------------------------------------------- Cartesian Forces: Max 0.029985857 RMS 0.008008334 ----------------------------------------------------------------------------------------------- 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 C 1 -0.007756( 2) 2 0.001085( 16) 4 H 3 0.000623( 3) 1 -0.002535( 17) 2 -0.005603( 30) 0 5 H 3 -0.000542( 4) 1 0.000145( 18) 2 0.007914( 31) 0 6 C 1 0.009777( 5) 3 0.041060( 19) 5 -0.007547( 32) 0 7 H 6 -0.000306( 6) 1 0.000410( 20) 3 0.001386( 33) 0 8 H 6 -0.000440( 7) 1 0.001027( 21) 3 -0.001380( 34) 0 9 H 6 -0.000987( 8) 1 0.000860( 22) 3 0.000740( 35) 0 10 C 6 0.009413( 9) 1 0.146462( 23) 3 0.065331( 36) 0 11 H 10 -0.000306( 10) 6 -0.001634( 24) 1 -0.000079( 37) 0 12 C 10 0.009764( 11) 6 0.144768( 25) 1 -0.013964( 38) 0 13 H 12 0.000079( 12) 10 -0.000358( 26) 6 -0.001350( 39) 0 14 C 12 -0.007752( 13) 10 0.040429( 27) 6 0.068560( 40) 0 15 H 14 0.000623( 14) 12 -0.002534( 28) 10 -0.005604( 41) 0 16 H 14 -0.000542( 15) 12 0.000144( 29) 10 0.000364( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.146462044 RMS 0.036352419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19966 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177835 1.197153 0.779335 2 1 0 -0.211900 1.227326 1.854086 3 6 0 0.973478 1.379645 0.154389 4 1 0 1.880520 1.608591 0.682442 5 1 0 1.042841 1.391678 -0.913813 6 6 0 -1.352506 0.605119 0.081696 7 1 0 -1.481786 1.007905 -0.914747 8 1 0 -2.275204 0.728255 0.634210 9 1 0 -1.892531 -1.457700 -0.634306 10 6 0 -1.066545 -1.028465 -0.081758 11 1 0 -1.051354 -1.451224 0.914682 12 6 0 0.239410 -1.186309 -0.779343 13 1 0 0.217665 -1.226103 -1.854102 14 6 0 1.384255 -0.967094 -0.154320 15 1 0 2.315165 -0.874354 -0.682325 16 1 0 1.453529 -0.954958 0.913889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322642 2.077809 0.000000 4 H 2.101308 2.428236 1.074236 0.000000 5 H 2.096340 3.043461 1.070519 1.815706 0.000000 6 C 1.488978 2.197610 2.452626 3.438067 2.710609 7 H 2.146163 3.054045 2.703620 3.770535 2.553629 8 H 2.154038 2.448345 3.347905 4.248218 3.721011 9 H 3.462197 4.028149 4.109327 5.037050 4.100425 10 C 2.546499 3.092976 3.164877 4.027810 3.316461 11 H 2.791999 2.960033 3.562556 4.244088 3.976322 12 C 2.878275 3.600593 2.827513 3.555493 2.703627 13 H 3.600497 4.467046 3.375679 4.151462 2.901350 14 C 2.827685 3.375927 2.402336 2.753289 2.501439 15 H 3.555650 4.151686 2.753312 2.866448 2.609079 16 H 2.703893 2.901722 2.501531 2.609152 3.002642 6 7 8 9 10 6 C 0.000000 7 H 1.082520 0.000000 8 H 1.082499 1.762663 0.000000 9 H 2.249335 2.515266 2.556164 0.000000 10 C 1.666459 2.238994 2.249340 1.082500 0.000000 11 H 2.238996 3.095060 2.515274 1.762664 1.082519 12 C 2.546526 2.792028 3.462220 2.154033 1.488979 13 H 3.092915 2.959951 4.028102 2.448360 2.197604 14 C 3.165030 3.562732 4.109456 3.347896 2.452642 15 H 4.027949 4.244261 5.037172 4.248211 3.438079 16 H 3.316657 3.976533 4.100595 3.720991 2.710625 11 12 13 14 15 11 H 0.000000 12 C 2.146153 0.000000 13 H 3.054055 1.075715 0.000000 14 C 2.703578 1.322642 2.077806 0.000000 15 H 3.770498 2.101306 2.428229 1.074236 0.000000 16 H 2.553570 2.096341 3.043461 1.070522 1.815713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667923 3.9527426 2.4317548 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3481622775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.657535733 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.12D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-09 7.35D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-14 2.70D-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 0.000464973 -0.000705207 0.001330358 2 1 -0.000509781 0.000631978 0.000058585 3 6 -0.004623036 0.027432486 0.004884950 4 1 -0.000804710 0.003558678 0.000507080 5 1 0.000138561 0.000408094 0.000571691 6 6 0.002684738 -0.017422007 -0.003051097 7 1 0.000252328 -0.000741522 0.000033616 8 1 0.000233423 -0.000763603 -0.000374632 9 1 -0.000040016 0.000797096 0.000374580 10 6 -0.003395391 0.017295387 0.003049123 11 1 -0.000014985 0.000783354 -0.000033535 12 6 0.000196486 0.000815327 -0.001328949 13 1 -0.000264630 -0.000769343 -0.000058475 14 6 0.004962426 -0.027364804 -0.004884704 15 1 0.000451300 -0.003620339 -0.000506981 16 1 0.000268313 -0.000335574 -0.000571610 ------------------------------------------------------------------- Cartesian Forces: Max 0.027432486 RMS 0.006880408 ----------------------------------------------------------------------------------------------- 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 C 1 -0.007479( 2) 2 0.001220( 16) 4 H 3 0.000562( 3) 1 -0.002839( 17) 2 -0.005979( 30) 0 5 H 3 -0.000456( 4) 1 0.000168( 18) 2 0.008033( 31) 0 6 C 1 0.008427( 5) 3 0.039602( 19) 5 -0.007063( 32) 0 7 H 6 -0.000216( 6) 1 0.000234( 20) 3 0.001324( 33) 0 8 H 6 -0.000373( 7) 1 0.000913( 21) 3 -0.001176( 34) 0 9 H 6 -0.000846( 8) 1 0.000762( 22) 3 0.000694( 35) 0 10 C 6 0.013790( 9) 1 0.139746( 23) 3 0.061803( 36) 0 11 H 10 -0.000216( 10) 6 -0.001513( 24) 1 -0.000225( 37) 0 12 C 10 0.008415( 11) 6 0.138300( 25) 1 -0.015046( 38) 0 13 H 12 0.000058( 12) 10 -0.000538( 26) 6 -0.001379( 39) 0 14 C 12 -0.007475( 13) 10 0.038801( 27) 6 0.064929( 40) 0 15 H 14 0.000562( 14) 12 -0.002838( 28) 10 -0.005979( 41) 0 16 H 14 -0.000456( 15) 12 0.000168( 29) 10 0.000967( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.139745517 RMS 0.034727236 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 = 2.51370 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177695 1.196730 0.780609 2 1 0 -0.218167 1.234753 1.854915 3 6 0 0.968932 1.405849 0.159286 4 1 0 1.870775 1.651112 0.689046 5 1 0 1.044626 1.397995 -0.908520 6 6 0 -1.349901 0.590449 0.079031 7 1 0 -1.478619 1.000390 -0.914957 8 1 0 -2.272959 0.720486 0.630143 9 1 0 -1.893061 -1.449634 -0.630241 10 6 0 -1.069080 -1.013785 -0.079094 11 1 0 -1.050933 -1.443079 0.914892 12 6 0 0.239396 -1.185869 -0.780616 13 1 0 0.214294 -1.235236 -1.854931 14 6 0 1.388873 -0.993278 -0.159217 15 1 0 2.320436 -0.917656 -0.688928 16 1 0 1.457347 -0.960281 0.908598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320805 2.076930 0.000000 4 H 2.100257 2.428227 1.074300 0.000000 5 H 2.094692 3.042675 1.070514 1.816262 0.000000 6 C 1.494608 2.202206 2.459329 3.445269 2.713143 7 H 2.146135 3.052188 2.703498 3.770240 2.554388 8 H 2.153968 2.446774 3.346832 4.247360 3.719257 9 H 3.454883 4.023332 4.119240 5.051891 4.100785 10 C 2.533778 3.085509 3.172529 4.041591 3.312458 11 H 2.783733 2.957690 3.573120 4.261620 3.973399 12 C 2.878918 3.607603 2.851779 3.587446 2.709448 13 H 3.607518 4.477815 3.406153 4.188885 2.918742 14 C 2.851937 3.406381 2.456340 2.818613 2.529456 15 H 3.587593 4.189094 2.818636 2.949505 2.652951 16 H 2.709694 2.919082 2.529544 2.653017 3.005615 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082899 1.759731 0.000000 9 H 2.227112 2.501089 2.538171 0.000000 10 C 1.636285 2.218849 2.227114 1.082900 0.000000 11 H 2.218847 3.082500 2.501089 1.759732 1.082881 12 C 2.533804 2.783766 3.454904 2.153963 1.494609 13 H 3.085456 2.957623 4.023291 2.446789 2.202200 14 C 3.172670 3.573285 4.119356 3.346822 2.459344 15 H 4.041721 4.261785 5.052003 4.247352 3.445280 16 H 3.312640 3.973598 4.100939 3.719237 2.713158 11 12 13 14 15 11 H 0.000000 12 C 2.146125 0.000000 13 H 3.052199 1.075742 0.000000 14 C 2.703458 1.320805 2.076927 0.000000 15 H 3.770204 2.100255 2.428220 1.074301 0.000000 16 H 2.554330 2.094693 3.042675 1.070517 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673919 3.9155558 2.4179620 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1284027799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.661865901 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-05 1.81D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-09 7.54D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 3.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-14 2.47D-08. Inverted reduced A of dimension 317 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 -0.000115508 -0.000092342 0.001241837 2 1 -0.000546676 0.000592645 0.000043099 3 6 -0.004387235 0.024612750 0.004667023 4 1 -0.000941101 0.003518154 0.000514795 5 1 0.000172349 0.000678108 0.000551339 6 6 0.002453960 -0.011580689 -0.002241041 7 1 0.000280634 -0.000556795 -0.000024472 8 1 0.000178265 -0.000540723 -0.000320495 9 1 -0.000016183 0.000568912 0.000320398 10 6 -0.001627753 0.011723285 0.002239563 11 1 0.000074434 0.000619042 0.000024489 12 6 -0.000141266 0.000042625 -0.001240844 13 1 -0.000312762 -0.000744545 -0.000043001 14 6 0.004227661 -0.024633673 -0.004666684 15 1 0.000309295 -0.003628464 -0.000514720 16 1 0.000391887 -0.000578290 -0.000551285 ------------------------------------------------------------------- Cartesian Forces: Max 0.024633673 RMS 0.005806329 ----------------------------------------------------------------------------------------------- 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 C 1 -0.007253( 2) 2 0.001213( 16) 4 H 3 0.000443( 3) 1 -0.002993( 17) 2 -0.005942( 30) 0 5 H 3 -0.000373( 4) 1 0.000165( 18) 2 0.007514( 31) 0 6 C 1 0.007264( 5) 3 0.037278( 19) 5 -0.006083( 32) 0 7 H 6 -0.000123( 6) 1 0.000012( 20) 3 0.001087( 33) 0 8 H 6 -0.000303( 7) 1 0.000726( 21) 3 -0.000810( 34) 0 9 H 6 -0.000623( 8) 1 0.000407( 22) 3 0.000648( 35) 0 10 C 6 0.017879( 9) 1 0.130744( 23) 3 0.057201( 36) 0 11 H 10 -0.000123( 10) 6 -0.001189( 24) 1 -0.000356( 37) 0 12 C 10 0.007253( 11) 6 0.129598( 25) 1 -0.015948( 38) 0 13 H 12 0.000043( 12) 10 -0.000636( 26) 6 -0.001334( 39) 0 14 C 12 -0.007249( 13) 10 0.036397( 27) 6 0.059957( 40) 0 15 H 14 0.000443( 14) 12 -0.002992( 28) 10 -0.005942( 41) 0 16 H 14 -0.000372( 15) 12 0.000165( 29) 10 0.001429( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.130743909 RMS 0.032531632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82763 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178133 1.197085 0.782030 2 1 0 -0.225594 1.242710 1.855779 3 6 0 0.963947 1.432881 0.164650 4 1 0 1.858556 1.698494 0.696971 5 1 0 1.046924 1.408411 -0.902426 6 6 0 -1.347225 0.579737 0.076767 7 1 0 -1.474653 0.994325 -0.915721 8 1 0 -2.270992 0.714727 0.626074 9 1 0 -1.893170 -1.443551 -0.626173 10 6 0 -1.070204 -1.002804 -0.076832 11 1 0 -1.049268 -1.436028 0.915656 12 6 0 0.239104 -1.186357 -0.782037 13 1 0 0.210013 -1.245261 -1.855795 14 6 0 1.393360 -1.020389 -0.164581 15 1 0 2.325031 -0.966367 -0.696852 16 1 0 1.463039 -0.969285 0.902506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.319509 2.076316 0.000000 4 H 2.099226 2.427809 1.074356 0.000000 5 H 2.093518 3.042114 1.070577 1.816856 0.000000 6 C 1.498429 2.205102 2.465175 3.451565 2.716150 7 H 2.145795 3.050092 2.703017 3.769206 2.555386 8 H 2.153382 2.444299 3.345667 4.245703 3.718344 9 H 3.449254 4.019565 4.130663 5.069379 4.105382 10 C 2.524469 3.080696 3.182552 4.058745 3.313275 11 H 2.776692 2.955996 3.584366 4.281179 3.973699 12 C 2.881178 3.615852 2.877849 3.623872 2.720273 13 H 3.615776 4.489492 3.438467 4.230839 2.941311 14 C 2.877995 3.438675 2.512234 2.889810 2.561934 15 H 3.624010 4.231033 2.889832 3.043324 2.704698 16 H 2.720500 2.941622 2.562016 2.704759 3.014029 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757687 0.000000 9 H 2.210402 2.490429 2.523696 0.000000 10 C 1.613929 2.203597 2.210403 1.083194 0.000000 11 H 2.203593 3.072704 2.490425 1.757687 1.083122 12 C 2.524494 2.776727 3.449272 2.153377 1.498430 13 H 3.080650 2.955941 4.019530 2.444313 2.205097 14 C 3.182681 3.584520 4.130767 3.345655 2.465188 15 H 4.058865 4.281334 5.069481 4.245694 3.451575 16 H 3.313442 3.973884 4.105521 3.718323 2.716164 11 12 13 14 15 11 H 0.000000 12 C 2.145786 0.000000 13 H 3.050102 1.075766 0.000000 14 C 2.702979 1.319508 2.076314 0.000000 15 H 3.769172 2.099224 2.427803 1.074357 0.000000 16 H 2.555330 2.093519 3.042114 1.070580 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705361 3.8675296 2.4008939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8126455733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.665607530 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 7.65D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 3.72D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.20D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485092 0.000745930 0.001214903 2 1 -0.000538365 0.000539312 0.000038639 3 6 -0.004133072 0.021793510 0.004488524 4 1 -0.001020355 0.003269626 0.000498049 5 1 0.000177083 0.000860915 0.000517262 6 6 0.002141892 -0.006885633 -0.001651681 7 1 0.000292800 -0.000361062 -0.000061549 8 1 0.000129868 -0.000308777 -0.000277393 9 1 0.000017092 0.000334427 0.000277269 10 6 -0.000326138 0.007201595 0.001650586 11 1 0.000152398 0.000438965 0.000061528 12 6 -0.000204130 -0.000870530 -0.001214236 13 1 -0.000323117 -0.000691262 -0.000038554 14 6 0.003510221 -0.021896642 -0.004488140 15 1 0.000150408 -0.003421560 -0.000497987 16 1 0.000458506 -0.000748815 -0.000517222 ------------------------------------------------------------------- Cartesian Forces: Max 0.021896642 RMS 0.004928862 ----------------------------------------------------------------------------------------------- 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 C 1 -0.006986( 2) 2 0.001099( 16) 4 H 3 0.000302( 3) 1 -0.002978( 17) 2 -0.005551( 30) 0 5 H 3 -0.000296( 4) 1 0.000127( 18) 2 0.006536( 31) 0 6 C 1 0.006362( 5) 3 0.034404( 19) 5 -0.004805( 32) 0 7 H 6 -0.000047( 6) 1 -0.000192( 20) 3 0.000812( 33) 0 8 H 6 -0.000245( 7) 1 0.000545( 21) 3 -0.000426( 34) 0 9 H 6 -0.000400( 8) 1 -0.000015( 22) 3 0.000628( 35) 0 10 C 6 0.020726( 9) 1 0.120442( 23) 3 0.051971( 36) 0 11 H 10 -0.000047( 10) 6 -0.000828( 24) 1 -0.000456( 37) 0 12 C 10 0.006352( 11) 6 0.119596( 25) 1 -0.016599( 38) 0 13 H 12 0.000038( 12) 10 -0.000657( 26) 6 -0.001239( 39) 0 14 C 12 -0.006982( 13) 10 0.033524( 27) 6 0.054232( 40) 0 15 H 14 0.000302( 14) 12 -0.002977( 28) 10 -0.005551( 41) 0 16 H 14 -0.000296( 15) 12 0.000127( 29) 10 0.001730( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.120441771 RMS 0.029998741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14155 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179072 1.198621 0.783671 2 1 0 -0.233768 1.250975 1.856792 3 6 0 0.958566 1.460296 0.170512 4 1 0 1.844358 1.748202 0.706018 5 1 0 1.049426 1.422597 -0.895656 6 6 0 -1.344546 0.572700 0.074800 7 1 0 -1.469956 0.990027 -0.916973 8 1 0 -2.269346 0.711341 0.621888 9 1 0 -1.892774 -1.439809 -0.621990 10 6 0 -1.070076 -0.995278 -0.074865 11 1 0 -1.046315 -1.430392 0.916908 12 6 0 0.238741 -1.188126 -0.783677 13 1 0 0.205133 -1.255827 -1.856807 14 6 0 1.397605 -1.047996 -0.170443 15 1 0 2.328554 -1.017938 -0.705898 16 1 0 1.470204 -0.981768 0.895737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318582 2.075817 0.000000 4 H 2.098175 2.426958 1.074376 0.000000 5 H 2.092729 3.041712 1.070697 1.817497 0.000000 6 C 1.500868 2.206667 2.470083 3.456783 2.719414 7 H 2.145247 3.047955 2.702128 3.767440 2.556336 8 H 2.152408 2.441264 3.344262 4.243197 3.717940 9 H 3.445863 4.017086 4.143526 5.088533 4.113977 10 C 2.518763 3.078370 3.194596 4.078037 3.318450 11 H 2.771565 2.955223 3.596210 4.301618 3.977067 12 C 2.885777 3.625542 2.905643 3.663225 2.735987 13 H 3.625473 4.501945 3.472032 4.275432 2.968265 14 C 2.905776 3.472222 2.569150 2.964202 2.598267 15 H 3.663352 4.275611 2.964222 3.143165 2.761955 16 H 2.736196 2.968550 2.598345 2.762014 3.027724 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756356 0.000000 9 H 2.199150 2.483927 2.513262 0.000000 10 C 1.598840 2.193282 2.199150 1.083413 0.000000 11 H 2.193277 3.066108 2.483921 1.756356 1.083283 12 C 2.518787 2.771599 3.445880 2.152404 1.500868 13 H 3.078331 2.955177 4.017055 2.441278 2.206663 14 C 3.194713 3.596352 4.143620 3.344250 2.470094 15 H 4.078147 4.301762 5.088626 4.243186 3.456792 16 H 3.318603 3.977239 4.114103 3.717918 2.719426 11 12 13 14 15 11 H 0.000000 12 C 2.145238 0.000000 13 H 3.047965 1.075789 0.000000 14 C 2.702092 1.318582 2.075815 0.000000 15 H 3.767408 2.098174 2.426953 1.074376 0.000000 16 H 2.556282 2.092729 3.041712 1.070699 1.817501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761847 3.8102041 2.3809020 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4036963268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.668860196 A.U. after 10 cycles Convg = 0.9555D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+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= 6.79D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-07 1.17D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 7.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 3.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.97D-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 -0.000719585 0.001586074 0.001224483 2 1 -0.000503130 0.000482213 0.000043784 3 6 -0.003842052 0.019154133 0.004312657 4 1 -0.001026120 0.002897826 0.000468309 5 1 0.000157491 0.000959246 0.000475978 6 6 0.001880649 -0.003773802 -0.001293832 7 1 0.000296035 -0.000215568 -0.000083002 8 1 0.000093411 -0.000137379 -0.000254531 9 1 0.000041029 0.000160896 0.000254397 10 6 0.000485369 0.004186218 0.001293015 11 1 0.000204892 0.000303159 0.000082965 12 6 -0.000139294 -0.001739645 -0.001224044 13 1 -0.000309411 -0.000625332 -0.000043714 14 6 0.002888381 -0.019316147 -0.004312265 15 1 0.000018785 -0.003073781 -0.000468259 16 1 0.000473548 -0.000848111 -0.000475942 ------------------------------------------------------------------- Cartesian Forces: Max 0.019316147 RMS 0.004260712 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000044( 1) 3 C 1 -0.006635( 2) 2 0.000933( 16) 4 H 3 0.000181( 3) 1 -0.002821( 17) 2 -0.004938( 30) 0 5 H 3 -0.000234( 4) 1 0.000062( 18) 2 0.005347( 31) 0 6 C 1 0.005670( 5) 3 0.031297( 19) 5 -0.003469( 32) 0 7 H 6 0.000004( 6) 1 -0.000333( 20) 3 0.000600( 33) 0 8 H 6 -0.000206( 7) 1 0.000427( 21) 3 -0.000137( 34) 0 9 H 6 -0.000238( 8) 1 -0.000339( 22) 3 0.000643( 35) 0 10 C 6 0.021874( 9) 1 0.109615( 23) 3 0.046552( 36) 0 11 H 10 0.000004( 10) 6 -0.000555( 24) 1 -0.000518( 37) 0 12 C 10 0.005662( 11) 6 0.109037( 25) 1 -0.016941( 38) 0 13 H 12 0.000043( 12) 10 -0.000629( 26) 6 -0.001121( 39) 0 14 C 12 -0.006631( 13) 10 0.030470( 27) 6 0.048315( 40) 0 15 H 14 0.000182( 14) 12 -0.002820( 28) 10 -0.004938( 41) 0 16 H 14 -0.000234( 15) 12 0.000062( 29) 10 0.001877( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.109615181 RMS 0.027318605 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 = 3.45559 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180456 1.201515 0.785569 2 1 0 -0.242375 1.259360 1.858042 3 6 0 0.952882 1.487718 0.176860 4 1 0 1.828899 1.797951 0.715920 5 1 0 1.051808 1.439926 -0.888350 6 6 0 -1.341812 0.568380 0.072960 7 1 0 -1.464566 0.987115 -0.918679 8 1 0 -2.267989 0.709859 0.617338 9 1 0 -1.892004 -1.437954 -0.617442 10 6 0 -1.068975 -0.990289 -0.073027 11 1 0 -1.042241 -1.425825 0.918613 12 6 0 0.238420 -1.191322 -0.785573 13 1 0 0.199886 -1.266651 -1.858057 14 6 0 1.401567 -1.075712 -0.176790 15 1 0 2.330906 -1.069975 -0.715800 16 1 0 1.478324 -0.997247 0.888432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075370 0.000000 4 H 2.097164 2.425840 1.074354 0.000000 5 H 2.092205 3.041412 1.070861 1.818167 0.000000 6 C 1.502471 2.207427 2.474186 3.461019 2.722706 7 H 2.144613 3.045989 2.700901 3.765140 2.556971 8 H 2.151237 2.438116 3.342618 4.240066 3.717681 9 H 3.444508 4.015570 4.157385 5.108234 4.125727 10 C 2.516080 3.077859 3.207939 4.098097 3.326924 11 H 2.768264 2.955085 3.608246 4.321719 3.982799 12 C 2.893029 3.636717 2.934960 3.704033 2.756017 13 H 3.636655 4.515054 3.506342 4.320975 2.998610 14 C 2.935080 3.506515 2.626321 3.039323 2.637629 15 H 3.704149 4.321139 3.039340 3.244508 2.822317 16 H 2.756209 2.998870 2.637703 2.822374 3.046094 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083590 1.755479 0.000000 9 H 2.191973 2.480807 2.505822 0.000000 10 C 1.589089 2.186720 2.191972 1.083590 0.000000 11 H 2.186716 3.062070 2.480800 1.755480 1.083400 12 C 2.516102 2.768297 3.444523 2.151233 1.502471 13 H 3.077824 2.955045 4.015542 2.438130 2.207423 14 C 3.208044 3.608376 4.157469 3.342605 2.474196 15 H 4.098197 4.321851 5.108318 4.240054 3.461026 16 H 3.327064 3.982957 4.125841 3.717660 2.722717 11 12 13 14 15 11 H 0.000000 12 C 2.144606 0.000000 13 H 3.045999 1.075816 0.000000 14 C 2.700867 1.317913 2.075368 0.000000 15 H 3.765110 2.097163 2.425836 1.074354 0.000000 16 H 2.556919 2.092205 3.041412 1.070863 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841211 3.7464314 2.3587614 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9238130304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.671711677 A.U. after 10 cycles Convg = 0.8823D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-07 1.13D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 7.56D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.84D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872953 0.002241330 0.001228421 2 1 -0.000459564 0.000426350 0.000051881 3 6 -0.003534728 0.016770424 0.004113797 4 1 -0.000970644 0.002491607 0.000436640 5 1 0.000125562 0.000989367 0.000434054 6 6 0.001719282 -0.001993010 -0.001116588 7 1 0.000295401 -0.000132558 -0.000096618 8 1 0.000068807 -0.000041084 -0.000249648 9 1 0.000050604 0.000061999 0.000249517 10 6 0.000938639 0.002456658 0.001115968 11 1 0.000232524 0.000224843 0.000096578 12 6 -0.000060932 -0.002407405 -0.001228131 13 1 -0.000287433 -0.000557782 -0.000051829 14 6 0.002368550 -0.016970474 -0.004113421 15 1 -0.000066929 -0.002672855 -0.000436603 16 1 0.000453812 -0.000887412 -0.000434018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016970474 RMS 0.003737014 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000052( 1) 3 C 1 -0.006215( 2) 2 0.000763( 16) 4 H 3 0.000100( 3) 1 -0.002582( 17) 2 -0.004252( 30) 0 5 H 3 -0.000187( 4) 1 -0.000010( 18) 2 0.004151( 31) 0 6 C 1 0.005083( 5) 3 0.028206( 19) 5 -0.002246( 32) 0 7 H 6 0.000035( 6) 1 -0.000409( 20) 3 0.000478( 33) 0 8 H 6 -0.000184( 7) 1 0.000378( 21) 3 0.000030( 34) 0 9 H 6 -0.000147( 8) 1 -0.000520( 22) 3 0.000685( 35) 0 10 C 6 0.021562( 9) 1 0.098792( 23) 3 0.041297( 36) 0 11 H 10 0.000035( 10) 6 -0.000399( 24) 1 -0.000549( 37) 0 12 C 10 0.005076( 11) 6 0.098439( 25) 1 -0.016960( 38) 0 13 H 12 0.000052( 12) 10 -0.000584( 26) 6 -0.001000( 39) 0 14 C 12 -0.006211( 13) 10 0.027447( 27) 6 0.042617( 40) 0 15 H 14 0.000101( 14) 12 -0.002581( 28) 10 -0.004253( 41) 0 16 H 14 -0.000187( 15) 12 -0.000010( 29) 10 0.001904( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.098791956 RMS 0.024631183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76977 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182248 1.205705 0.787713 2 1 0 -0.251287 1.267722 1.859553 3 6 0 0.946965 1.514950 0.183671 4 1 0 1.812784 1.846366 0.726488 5 1 0 1.053859 1.459751 -0.880608 6 6 0 -1.338912 0.565786 0.071073 7 1 0 -1.458465 0.984973 -0.920867 8 1 0 -2.266854 0.709549 0.612147 9 1 0 -1.891045 -1.437277 -0.612253 10 6 0 -1.067131 -0.986868 -0.071141 11 1 0 -1.037235 -1.421742 0.920800 12 6 0 0.238156 -1.195876 -0.787717 13 1 0 0.194344 -1.277555 -1.859567 14 6 0 1.405247 -1.103329 -0.183601 15 1 0 2.332189 -1.120980 -0.726368 16 1 0 1.486980 -1.015188 0.880692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317430 2.074972 0.000000 4 H 2.096270 2.424675 1.074304 0.000000 5 H 2.091841 3.041178 1.071058 1.818845 0.000000 6 C 1.503642 2.207782 2.477666 3.464483 2.725844 7 H 2.143991 3.044333 2.699440 3.762558 2.557109 8 H 2.150018 2.435178 3.340793 4.236611 3.717292 9 H 3.444596 4.014430 4.171744 5.127659 4.139716 10 C 2.515556 3.078369 3.221895 4.117929 3.337631 11 H 2.766259 2.955027 3.620023 4.340610 3.990081 12 C 2.902811 3.649233 2.965566 3.745331 2.779632 13 H 3.649177 4.528673 3.541094 4.366453 3.031496 14 C 2.965676 3.541252 2.683337 3.113688 2.679304 15 H 3.745437 4.366604 3.113702 3.344505 2.884110 16 H 2.779808 3.031735 2.679375 2.884167 3.068402 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754846 0.000000 9 H 2.187247 2.479852 2.499850 0.000000 10 C 1.582664 2.182507 2.187246 1.083746 0.000000 11 H 2.182502 3.059649 2.479845 1.754846 1.083492 12 C 2.515576 2.766289 3.444610 2.150014 1.503642 13 H 3.078337 2.954991 4.014405 2.435190 2.207779 14 C 3.221990 3.620140 4.171818 3.340779 2.477673 15 H 4.118019 4.340729 5.127734 4.236599 3.464489 16 H 3.337758 3.990226 4.139819 3.717270 2.725852 11 12 13 14 15 11 H 0.000000 12 C 2.143984 0.000000 13 H 3.044342 1.075850 0.000000 14 C 2.699409 1.317430 2.074971 0.000000 15 H 3.762531 2.096270 2.424673 1.074304 0.000000 16 H 2.557060 2.091840 3.041178 1.071059 1.818849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941753 3.6789430 2.3352796 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4002303535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.674222733 A.U. after 10 cycles Convg = 0.8189D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 7.38D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.74D-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 -0.000969476 0.002638312 0.001199128 2 1 -0.000417549 0.000371833 0.000057293 3 6 -0.003233737 0.014648939 0.003887113 4 1 -0.000882504 0.002108011 0.000407473 5 1 0.000092162 0.000973002 0.000394804 6 6 0.001635307 -0.001044120 -0.001054210 7 1 0.000294010 -0.000094093 -0.000107583 8 1 0.000053253 0.000003179 -0.000255406 9 1 0.000051018 0.000015099 0.000255284 10 6 0.001182114 0.001535837 0.001053733 11 1 0.000244315 0.000188188 0.000107546 12 6 -0.000016803 -0.002813035 -0.001198933 13 1 -0.000266444 -0.000492067 -0.000057258 14 6 0.001931685 -0.014873487 -0.003886768 15 1 -0.000114248 -0.002282136 -0.000407449 16 1 0.000416897 -0.000883461 -0.000394768 ------------------------------------------------------------------- Cartesian Forces: Max 0.014873487 RMS 0.003299709 ----------------------------------------------------------------------------------------------- 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 C 1 -0.005762( 2) 2 0.000609( 16) 4 H 3 0.000054( 3) 1 -0.002317( 17) 2 -0.003595( 30) 0 5 H 3 -0.000154( 4) 1 -0.000072( 18) 2 0.003051( 31) 0 6 C 1 0.004530( 5) 3 0.025271( 19) 5 -0.001198( 32) 0 7 H 6 0.000054( 6) 1 -0.000442( 20) 3 0.000423( 33) 0 8 H 6 -0.000175( 7) 1 0.000372( 21) 3 0.000112( 34) 0 9 H 6 -0.000106( 8) 1 -0.000603( 22) 3 0.000738( 35) 0 10 C 6 0.020328( 9) 1 0.088301( 23) 3 0.036418( 36) 0 11 H 10 0.000054( 10) 6 -0.000328( 24) 1 -0.000562( 37) 0 12 C 10 0.004524( 11) 6 0.088133( 25) 1 -0.016680( 38) 0 13 H 12 0.000057( 12) 10 -0.000542( 26) 6 -0.000882( 39) 0 14 C 12 -0.005759( 13) 10 0.024577( 27) 6 0.037357( 40) 0 15 H 14 0.000054( 14) 12 -0.002316( 28) 10 -0.003595( 41) 0 16 H 14 -0.000153( 15) 12 -0.000072( 29) 10 0.001852( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.088301318 RMS 0.022029166 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 = 4.08402 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184420 1.210987 0.790056 2 1 0 -0.260485 1.275904 1.861290 3 6 0 0.940854 1.541908 0.190921 4 1 0 1.796385 1.892850 0.737640 5 1 0 1.055489 1.481560 -0.872493 6 6 0 -1.335746 0.564238 0.068986 7 1 0 -1.451571 0.983105 -0.923618 8 1 0 -2.265877 0.709887 0.606071 9 1 0 -1.890014 -1.437263 -0.606180 10 6 0 -1.064681 -0.984339 -0.069055 11 1 0 -1.031391 -1.417647 0.923550 12 6 0 0.237906 -1.201585 -0.790060 13 1 0 0.188471 -1.288386 -1.861304 14 6 0 1.408651 -1.130755 -0.190850 15 1 0 2.332549 -1.170264 -0.737519 16 1 0 1.495915 -1.035139 0.872577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317085 2.074635 0.000000 4 H 2.095537 2.423619 1.074242 0.000000 5 H 2.091568 3.040996 1.071276 1.819509 0.000000 6 C 1.504585 2.207942 2.480648 3.467355 2.728712 7 H 2.143427 3.043046 2.697805 3.759871 2.556643 8 H 2.148817 2.432600 3.338822 4.233047 3.716599 9 H 3.445541 4.013110 4.186245 5.146363 4.155291 10 C 2.516423 3.079230 3.235998 4.136988 3.349820 11 H 2.764940 2.954465 3.631179 4.357782 3.998280 12 C 2.914726 3.662786 2.997201 3.786589 2.806155 13 H 3.662735 4.542560 3.576069 4.411368 3.066280 14 C 2.997300 3.576213 2.740020 3.186632 2.722784 15 H 3.786683 4.411504 3.186642 3.441836 2.946399 16 H 2.806317 3.066499 2.722851 2.946458 3.094030 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083890 1.754335 0.000000 9 H 2.183820 2.480158 2.494209 0.000000 10 C 1.578170 2.179632 2.183820 1.083891 0.000000 11 H 2.179628 3.058135 2.480151 1.754335 1.083572 12 C 2.516440 2.764966 3.445553 2.148814 1.504585 13 H 3.079200 2.954431 4.013086 2.432612 2.207939 14 C 3.236082 3.631284 4.186311 3.338808 2.480654 15 H 4.137068 4.357888 5.146428 4.233034 3.467360 16 H 3.349936 3.998412 4.155385 3.716577 2.728719 11 12 13 14 15 11 H 0.000000 12 C 2.143422 0.000000 13 H 3.043056 1.075892 0.000000 14 C 2.697777 1.317085 2.074634 0.000000 15 H 3.759846 2.095536 2.423617 1.074242 0.000000 16 H 2.556597 2.091567 3.040995 1.071277 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): 4.6062655 3.6097748 2.3111093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8556648851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.676436726 A.U. after 10 cycles Convg = 0.7650D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-03 2.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 1.02D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 7.12D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.76D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017911 0.002794293 0.001130389 2 1 -0.000379080 0.000317240 0.000058090 3 6 -0.002949073 0.012772113 0.003639671 4 1 -0.000785559 0.001770387 0.000381239 5 1 0.000063052 0.000929495 0.000358959 6 6 0.001584953 -0.000534473 -0.001056578 7 1 0.000293281 -0.000079540 -0.000117599 8 1 0.000043667 0.000022548 -0.000265785 9 1 0.000048593 -0.000006369 0.000265677 10 6 0.001308014 0.001039577 0.001056212 11 1 0.000248608 0.000174261 0.000117569 12 6 -0.000009283 -0.002975753 -0.001130259 13 1 -0.000248811 -0.000427527 -0.000058069 14 6 0.001562446 -0.013012067 -0.003639366 15 1 -0.000137685 -0.001931680 -0.000381225 16 1 0.000374789 -0.000852505 -0.000358924 ------------------------------------------------------------------- Cartesian Forces: Max 0.013012067 RMS 0.002918284 ----------------------------------------------------------------------------------------------- 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 C 1 -0.005305( 2) 2 0.000473( 16) 4 H 3 0.000028( 3) 1 -0.002061( 17) 2 -0.003012( 30) 0 5 H 3 -0.000130( 4) 1 -0.000119( 18) 2 0.002079( 31) 0 6 C 1 0.003990( 5) 3 0.022557( 19) 5 -0.000322( 32) 0 7 H 6 0.000067( 6) 1 -0.000454( 20) 3 0.000404( 33) 0 8 H 6 -0.000172( 7) 1 0.000386( 21) 3 0.000153( 34) 0 9 H 6 -0.000089( 8) 1 -0.000643( 22) 3 0.000791( 35) 0 10 C 6 0.018636( 9) 1 0.078356( 23) 3 0.032007( 36) 0 11 H 10 0.000067( 10) 6 -0.000304( 24) 1 -0.000567( 37) 0 12 C 10 0.003985( 11) 6 0.078333( 25) 1 -0.016147( 38) 0 13 H 12 0.000058( 12) 10 -0.000506( 26) 6 -0.000766( 39) 0 14 C 12 -0.005302( 13) 10 0.021922( 27) 6 0.032616( 40) 0 15 H 14 0.000029( 14) 12 -0.002060( 28) 10 -0.003012( 41) 0 16 H 14 -0.000129( 15) 12 -0.000119( 29) 10 0.001756( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.078356179 RMS 0.019570913 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 = 4.39831 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186938 1.217104 0.792530 2 1 0 -0.269969 1.283698 1.863190 3 6 0 0.934567 1.568556 0.198580 4 1 0 1.779889 1.937235 0.749364 5 1 0 1.056691 1.505012 -0.864044 6 6 0 -1.332257 0.563351 0.066573 7 1 0 -1.443766 0.981193 -0.927036 8 1 0 -2.265018 0.710649 0.598907 9 1 0 -1.888951 -1.437688 -0.599019 10 6 0 -1.061704 -0.982323 -0.066642 11 1 0 -1.024706 -1.413202 0.926967 12 6 0 0.237614 -1.208198 -0.792533 13 1 0 0.182198 -1.298947 -1.863204 14 6 0 1.411785 -1.157950 -0.198509 15 1 0 2.332106 -1.217606 -0.749242 16 1 0 1.505006 -1.056781 0.864129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074362 0.000000 4 H 2.094961 2.422733 1.074177 0.000000 5 H 2.091349 3.040857 1.071505 1.820143 0.000000 6 C 1.505378 2.207983 2.483215 3.469758 2.731272 7 H 2.142937 3.042150 2.696012 3.757166 2.555512 8 H 2.147650 2.430436 3.336707 4.229471 3.715507 9 H 3.446908 4.011174 4.200705 5.164168 4.172113 10 C 2.518109 3.079927 3.249989 4.155038 3.363076 11 H 2.763772 2.952865 3.641453 4.372954 4.006982 12 C 2.928269 3.676962 3.029590 3.827507 2.835050 13 H 3.676914 4.556372 3.611037 4.455447 3.102458 14 C 3.029679 3.611169 2.796293 3.257934 2.767741 15 H 3.827592 4.455572 3.257942 3.536070 3.008739 16 H 2.835199 3.102660 2.767806 3.008798 3.122555 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084029 1.753896 0.000000 9 H 2.181073 2.481284 2.488334 0.000000 10 C 1.574819 2.177532 2.181072 1.084029 0.000000 11 H 2.177528 3.057134 2.481278 1.753896 1.083644 12 C 2.518123 2.763795 3.446918 2.147647 1.505378 13 H 3.079898 2.952831 4.011152 2.430447 2.207981 14 C 3.250064 3.641546 4.200764 3.336693 2.483220 15 H 4.155108 4.373047 5.164226 4.229459 3.469762 16 H 3.363181 4.007102 4.172198 3.715486 2.731278 11 12 13 14 15 11 H 0.000000 12 C 2.142932 0.000000 13 H 3.042159 1.075938 0.000000 14 C 2.695986 1.316840 2.074361 0.000000 15 H 3.757143 2.094961 2.422732 1.074177 0.000000 16 H 2.555470 2.091349 3.040857 1.071506 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): 4.6203225 3.5403145 2.2867247 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3060814708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.678388459 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 9.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 6.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.76D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001024113 0.002765396 0.001028544 2 1 -0.000343058 0.000261941 0.000054736 3 6 -0.002682576 0.011118396 0.003381278 4 1 -0.000692337 0.001482115 0.000357385 5 1 0.000039731 0.000872779 0.000326382 6 6 0.001535585 -0.000243883 -0.001091922 7 1 0.000293155 -0.000076038 -0.000126457 8 1 0.000037725 0.000033396 -0.000277312 9 1 0.000046702 -0.000018589 0.000277218 10 6 0.001360437 0.000749697 0.001091642 11 1 0.000249713 0.000170940 0.000126434 12 6 -0.000024821 -0.002950321 -0.001028458 13 1 -0.000233713 -0.000363187 -0.000054725 14 6 0.001251812 -0.011366584 -0.003381017 15 1 -0.000147873 -0.001628918 -0.000357379 16 1 0.000333632 -0.000807139 -0.000326350 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366584 RMS 0.002579064 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000055( 1) 3 C 1 -0.004860( 2) 2 0.000351( 16) 4 H 3 0.000015( 3) 1 -0.001828( 17) 2 -0.002512( 30) 0 5 H 3 -0.000112( 4) 1 -0.000151( 18) 2 0.001234( 31) 0 6 C 1 0.003472( 5) 3 0.020085( 19) 5 0.000406( 32) 0 7 H 6 0.000076( 6) 1 -0.000457( 20) 3 0.000402( 33) 0 8 H 6 -0.000173( 7) 1 0.000404( 21) 3 0.000179( 34) 0 9 H 6 -0.000081( 8) 1 -0.000673( 22) 3 0.000841( 35) 0 10 C 6 0.016778( 9) 1 0.069093( 23) 3 0.028083( 36) 0 11 H 10 0.000076( 10) 6 -0.000302( 24) 1 -0.000570( 37) 0 12 C 10 0.003468( 11) 6 0.069181( 25) 1 -0.015413( 38) 0 13 H 12 0.000055( 12) 10 -0.000475( 26) 6 -0.000651( 39) 0 14 C 12 -0.004857( 13) 10 0.019503( 27) 6 0.028405( 40) 0 15 H 14 0.000015( 14) 12 -0.001827( 28) 10 -0.002512( 41) 0 16 H 14 -0.000112( 15) 12 -0.000151( 29) 10 0.001640( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.069180816 RMS 0.017290381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71262 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189761 1.223801 0.795057 2 1 0 -0.279707 1.290847 1.865181 3 6 0 0.928119 1.594882 0.206623 4 1 0 1.763384 1.979530 0.761689 5 1 0 1.057489 1.529909 -0.855292 6 6 0 -1.328434 0.562925 0.063725 7 1 0 -1.434927 0.979047 -0.931228 8 1 0 -2.264261 0.711813 0.590479 9 1 0 -1.887847 -1.438525 -0.590593 10 6 0 -1.058255 -0.980626 -0.063795 11 1 0 -1.017126 -1.408185 0.931158 12 6 0 0.237231 -1.215459 -0.795060 13 1 0 0.175467 -1.308986 -1.865195 14 6 0 1.414659 -1.184896 -0.206552 15 1 0 2.330945 -1.262985 -0.761567 16 1 0 1.514208 -1.079920 0.855378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074149 0.000000 4 H 2.094520 2.422023 1.074113 0.000000 5 H 2.091169 3.040759 1.071738 1.820735 0.000000 6 C 1.506048 2.207927 2.485435 3.471781 2.733548 7 H 2.142523 3.041654 2.694058 3.754481 2.553694 8 H 2.146517 2.428704 3.334434 4.225914 3.713969 9 H 3.448406 4.008293 4.215066 5.181048 4.190069 10 C 2.520200 3.080045 3.263748 4.172002 3.377222 11 H 2.762319 2.949739 3.650663 4.385951 4.015947 12 C 2.942921 3.691297 3.062468 3.867889 2.865920 13 H 3.691253 4.569685 3.645733 4.498482 3.139617 14 C 3.062548 3.645854 2.852122 3.327565 2.814001 15 H 3.867963 4.498596 3.327569 3.627167 3.070949 16 H 2.866056 3.139804 2.814063 3.071010 3.153758 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753511 0.000000 9 H 2.178733 2.483108 2.482050 0.000000 10 C 1.572198 2.175923 2.178733 1.084163 0.000000 11 H 2.175920 3.056455 2.483103 1.753511 1.083712 12 C 2.520212 2.762338 3.448414 2.146515 1.506048 13 H 3.080017 2.949705 4.008271 2.428716 2.207925 14 C 3.263815 3.650745 4.215117 3.334421 2.485439 15 H 4.172063 4.386032 5.181098 4.225902 3.471784 16 H 3.377317 4.016056 4.190145 3.713948 2.733552 11 12 13 14 15 11 H 0.000000 12 C 2.142519 0.000000 13 H 3.041663 1.075988 0.000000 14 C 2.694034 1.316667 2.074149 0.000000 15 H 3.754461 2.094520 2.422023 1.074113 0.000000 16 H 2.553655 2.091169 3.040759 1.071739 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): 4.6362374 3.4715005 2.2624611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7619276156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.680107914 A.U. after 10 cycles Convg = 0.6668D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.84D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.46D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.78D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995426 0.002611934 0.000903892 2 1 -0.000308278 0.000206647 0.000048336 3 6 -0.002434299 0.009666274 0.003120325 4 1 -0.000607379 0.001238588 0.000335390 5 1 0.000021546 0.000811519 0.000296878 6 6 0.001472613 -0.000067720 -0.001140171 7 1 0.000292703 -0.000077366 -0.000133221 8 1 0.000034179 0.000042165 -0.000287977 9 1 0.000046359 -0.000028042 0.000287897 10 6 0.001361194 0.000562821 0.001139960 11 1 0.000248868 0.000172054 0.000133207 12 6 -0.000049848 -0.002795951 -0.000903837 13 1 -0.000219782 -0.000299301 -0.000048332 14 6 0.000992443 -0.009916831 -0.003120110 15 1 -0.000150648 -0.001371051 -0.000335388 16 1 0.000295755 -0.000755742 -0.000296850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009916831 RMS 0.002275626 ----------------------------------------------------------------------------------------------- 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 C 1 -0.004435( 2) 2 0.000240( 16) 4 H 3 0.000007( 3) 1 -0.001621( 17) 2 -0.002089( 30) 0 5 H 3 -0.000098( 4) 1 -0.000171( 18) 2 0.000511( 31) 0 6 C 1 0.002988( 5) 3 0.017852( 19) 5 0.001009( 32) 0 7 H 6 0.000082( 6) 1 -0.000455( 20) 3 0.000407( 33) 0 8 H 6 -0.000176( 7) 1 0.000419( 21) 3 0.000200( 34) 0 9 H 6 -0.000075( 8) 1 -0.000703( 22) 3 0.000883( 35) 0 10 C 6 0.014914( 9) 1 0.060588( 23) 3 0.024625( 36) 0 11 H 10 0.000082( 10) 6 -0.000307( 24) 1 -0.000569( 37) 0 12 C 10 0.002985( 11) 6 0.060757( 25) 1 -0.014530( 38) 0 13 H 12 0.000048( 12) 10 -0.000447( 26) 6 -0.000536( 39) 0 14 C 12 -0.004432( 13) 10 0.017320( 27) 6 0.024700( 40) 0 15 H 14 0.000007( 14) 12 -0.001620( 28) 10 -0.002089( 41) 0 16 H 14 -0.000098( 15) 12 -0.000171( 29) 10 0.001519( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.060757081 RMS 0.015204015 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 = 5.02693 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192842 1.230845 0.797560 2 1 0 -0.289635 1.297069 1.867190 3 6 0 0.921522 1.620880 0.215022 4 1 0 1.746913 2.019789 0.774656 5 1 0 1.057910 1.556159 -0.846264 6 6 0 -1.324289 0.562845 0.060353 7 1 0 -1.424945 0.976542 -0.936287 8 1 0 -2.263605 0.713441 0.580639 9 1 0 -1.886680 -1.439834 -0.580756 10 6 0 -1.054386 -0.979146 -0.060423 11 1 0 -1.008593 -1.402442 0.936217 12 6 0 0.236724 -1.223134 -0.797562 13 1 0 0.168242 -1.318218 -1.867204 14 6 0 1.417281 -1.211585 -0.214950 15 1 0 2.329124 -1.306439 -0.774533 16 1 0 1.523516 -1.104461 0.846351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316543 2.073985 0.000000 4 H 2.094184 2.421463 1.074052 0.000000 5 H 2.091021 3.040697 1.071970 1.821280 0.000000 6 C 1.506609 2.207772 2.487374 3.473499 2.735599 7 H 2.142189 3.041570 2.691950 3.751849 2.551201 8 H 2.145418 2.427425 3.331990 4.222374 3.711966 9 H 3.449835 4.004201 4.229330 5.197030 4.209166 10 C 2.522390 3.079236 3.277227 4.187868 3.392214 11 H 2.760231 2.944652 3.658681 4.396656 4.025046 12 C 2.958201 3.705318 3.095592 3.907568 2.898480 13 H 3.705276 4.582039 3.679864 4.540255 3.177400 14 C 3.095664 3.679975 2.907493 3.395549 2.861488 15 H 3.907633 4.540358 3.395550 3.715205 3.132986 16 H 2.898606 3.177573 2.861548 3.133047 3.187575 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753179 0.000000 9 H 2.176700 2.485653 2.475379 0.000000 10 C 1.570085 2.174664 2.176700 1.084293 0.000000 11 H 2.174662 3.056008 2.485649 1.753180 1.083775 12 C 2.522399 2.760246 3.449841 2.145416 1.506608 13 H 3.079208 2.944618 4.004180 2.427436 2.207769 14 C 3.277285 3.658753 4.229375 3.331977 2.487377 15 H 4.187921 4.396726 5.197073 4.222363 3.473502 16 H 3.392299 4.025145 4.209234 3.711946 2.735602 11 12 13 14 15 11 H 0.000000 12 C 2.142185 0.000000 13 H 3.041579 1.076041 0.000000 14 C 2.691928 1.316543 2.073985 0.000000 15 H 3.751831 2.094184 2.421462 1.074052 0.000000 16 H 2.551165 2.091021 3.040697 1.071971 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): 4.6538640 3.4039869 2.2385601 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2300810317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.681621707 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-05 1.31D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 8.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 6.07D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.76D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000940214 0.002384540 0.000766901 2 1 -0.000274236 0.000153076 0.000039837 3 6 -0.002204843 0.008394688 0.002862623 4 1 -0.000531625 0.001033515 0.000314751 5 1 0.000007196 0.000750356 0.000270396 6 6 0.001393964 0.000041976 -0.001187316 7 1 0.000290803 -0.000080675 -0.000136791 8 1 0.000032619 0.000050124 -0.000296359 9 1 0.000047608 -0.000036059 0.000296293 10 6 0.001324618 0.000433129 0.001187159 11 1 0.000245984 0.000174542 0.000136785 12 6 -0.000075039 -0.002563092 -0.000766866 13 1 -0.000205958 -0.000237307 -0.000039838 14 6 0.000776635 -0.008643213 -0.002862451 15 1 -0.000149028 -0.001152478 -0.000314752 16 1 0.000261515 -0.000703122 -0.000270371 ------------------------------------------------------------------- Cartesian Forces: Max 0.008643213 RMS 0.002004320 ----------------------------------------------------------------------------------------------- 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 C 1 -0.004034( 2) 2 0.000140( 16) 4 H 3 0.000003( 3) 1 -0.001439( 17) 2 -0.001733( 30) 0 5 H 3 -0.000087( 4) 1 -0.000184( 18) 2 -0.000097( 31) 0 6 C 1 0.002546( 5) 3 0.015841( 19) 5 0.001497( 32) 0 7 H 6 0.000085( 6) 1 -0.000449( 20) 3 0.000412( 33) 0 8 H 6 -0.000179( 7) 1 0.000429( 21) 3 0.000218( 34) 0 9 H 6 -0.000071( 8) 1 -0.000734( 22) 3 0.000914( 35) 0 10 C 6 0.013130( 9) 1 0.052876( 23) 3 0.021596( 36) 0 11 H 10 0.000085( 10) 6 -0.000315( 24) 1 -0.000565( 37) 0 12 C 10 0.002543( 11) 6 0.053099( 25) 1 -0.013543( 38) 0 13 H 12 0.000040( 12) 10 -0.000419( 26) 6 -0.000425( 39) 0 14 C 12 -0.004032( 13) 10 0.015358( 27) 6 0.021459( 40) 0 15 H 14 0.000003( 14) 12 -0.001438( 28) 10 -0.001733( 41) 0 16 H 14 -0.000087( 15) 12 -0.000184( 29) 10 0.001400( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.053099379 RMS 0.013316329 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 = 5.34124 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196133 1.238034 0.799962 2 1 0 -0.299663 1.302096 1.869148 3 6 0 0.914786 1.646549 0.223746 4 1 0 1.730501 2.058074 0.788297 5 1 0 1.057966 1.583728 -0.836990 6 6 0 -1.319846 0.563036 0.056388 7 1 0 -1.413747 0.973591 -0.942275 8 1 0 -2.263043 0.715610 0.569286 9 1 0 -1.885418 -1.441683 -0.569405 10 6 0 -1.050144 -0.977819 -0.056459 11 1 0 -0.999068 -1.395868 0.942204 12 6 0 0.236070 -1.231016 -0.799964 13 1 0 0.160517 -1.326359 -1.869162 14 6 0 1.419662 -1.238012 -0.223674 15 1 0 2.326689 -1.348017 -0.788174 16 1 0 1.532928 -1.130365 0.837077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316453 2.073857 0.000000 4 H 2.093924 2.421014 1.073993 0.000000 5 H 2.090904 3.040667 1.072198 1.821776 0.000000 6 C 1.507068 2.207506 2.489094 3.474974 2.737503 7 H 2.141939 3.041907 2.689711 3.749304 2.548082 8 H 2.144354 2.426617 3.329361 4.218835 3.709494 9 H 3.451047 3.998685 4.243514 5.212151 4.229447 10 C 2.524440 3.077206 3.290407 4.202648 3.408061 11 H 2.757241 2.937244 3.665422 4.404991 4.034218 12 C 2.973679 3.718578 3.128741 3.946392 2.932518 13 H 3.718539 4.592984 3.713135 4.580537 3.215493 14 C 3.128805 3.713237 2.962394 3.461919 2.910188 15 H 3.946449 4.580631 3.461918 3.800283 3.194865 16 H 2.932633 3.215653 2.910245 3.194926 3.224033 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752904 0.000000 9 H 2.174945 2.488986 2.468427 0.000000 10 C 1.568346 2.173679 2.174945 1.084419 0.000000 11 H 2.173677 3.055741 2.488984 1.752905 1.083836 12 C 2.524447 2.757252 3.451052 2.144352 1.507068 13 H 3.077179 2.937210 3.998664 2.426627 2.207504 14 C 3.290457 3.665485 4.243552 3.329348 2.489096 15 H 4.202693 4.405052 5.212187 4.218825 3.474976 16 H 3.408137 4.034306 4.229507 3.709474 2.737506 11 12 13 14 15 11 H 0.000000 12 C 2.141936 0.000000 13 H 3.041915 1.076096 0.000000 14 C 2.689692 1.316453 2.073857 0.000000 15 H 3.749288 2.093925 2.421014 1.073993 0.000000 16 H 2.548048 2.090903 3.040667 1.072199 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): 4.6730466 3.3382378 2.2152021 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7152966127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 833311 trying DSYEV. SCF Done: E(RHF) = -231.682953751 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 8.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 5.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.72D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866362 0.002121773 0.000627242 2 1 -0.000240974 0.000103399 0.000029891 3 6 -0.001995101 0.007283599 0.002611550 4 1 -0.000464848 0.000861190 0.000294827 5 1 -0.000004543 0.000691248 0.000246986 6 6 0.001303139 0.000109021 -0.001222604 7 1 0.000286503 -0.000084464 -0.000136197 8 1 0.000033017 0.000056713 -0.000301306 9 1 0.000050233 -0.000042122 0.000301251 10 6 0.001262088 0.000339402 0.001222487 11 1 0.000240676 0.000176664 0.000136198 12 6 -0.000094720 -0.002290681 -0.000627217 13 1 -0.000191545 -0.000179254 -0.000029895 14 6 0.000596750 -0.007527196 -0.002611420 15 1 -0.000144736 -0.000967753 -0.000294829 16 1 0.000230425 -0.000651542 -0.000246964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007527196 RMS 0.001762456 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000030( 1) 3 C 1 -0.003662( 2) 2 0.000052( 16) 4 H 3 0.000001( 3) 1 -0.001278( 17) 2 -0.001434( 30) 0 5 H 3 -0.000078( 4) 1 -0.000192( 18) 2 -0.000590( 31) 0 6 C 1 0.002149( 5) 3 0.014028( 19) 5 0.001877( 32) 0 7 H 6 0.000084( 6) 1 -0.000437( 20) 3 0.000414( 33) 0 8 H 6 -0.000182( 7) 1 0.000432( 21) 3 0.000231( 34) 0 9 H 6 -0.000067( 8) 1 -0.000762( 22) 3 0.000930( 35) 0 10 C 6 0.011470( 9) 1 0.045959( 23) 3 0.018947( 36) 0 11 H 10 0.000084( 10) 6 -0.000320( 24) 1 -0.000555( 37) 0 12 C 10 0.002147( 11) 6 0.046213( 25) 1 -0.012489( 38) 0 13 H 12 0.000030( 12) 10 -0.000389( 26) 6 -0.000321( 39) 0 14 C 12 -0.003660( 13) 10 0.013593( 27) 6 0.018634( 40) 0 15 H 14 0.000001( 14) 12 -0.001277( 28) 10 -0.001434( 41) 0 16 H 14 -0.000078( 15) 12 -0.000192( 29) 10 0.001286( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046213442 RMS 0.011624136 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 = 5.65555 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199580 1.245201 0.802196 2 1 0 -0.309684 1.305708 1.870992 3 6 0 0.907917 1.671886 0.232758 4 1 0 1.714164 2.094452 0.802623 5 1 0 1.057653 1.612590 -0.827499 6 6 0 -1.315132 0.563443 0.051793 7 1 0 -1.401311 0.970141 -0.949204 8 1 0 -2.262560 0.718369 0.556378 9 1 0 -1.884030 -1.444113 -0.556499 10 6 0 -1.045574 -0.976603 -0.051864 11 1 0 -0.988548 -1.388402 0.949133 12 6 0 0.235260 -1.238931 -0.802198 13 1 0 0.152318 -1.333166 -1.871006 14 6 0 1.421804 -1.264172 -0.232685 15 1 0 2.323678 -1.387777 -0.802499 16 1 0 1.542433 -1.157612 0.827587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073752 0.000000 4 H 2.093716 2.420638 1.073938 0.000000 5 H 2.090817 3.040665 1.072419 1.822223 0.000000 6 C 1.507433 2.207118 2.490651 3.476258 2.739338 7 H 2.141779 3.042657 2.687381 3.746887 2.544416 8 H 2.143330 2.426294 3.326537 4.215279 3.706557 9 H 3.451931 3.991590 4.257622 5.226438 4.250926 10 C 2.526171 3.073737 3.303276 4.216359 3.424777 11 H 2.753166 2.927270 3.670849 4.410939 4.043428 12 C 2.988993 3.730697 3.161717 3.984225 2.967851 13 H 3.730659 4.602136 3.745276 4.619115 3.253616 14 C 3.161775 3.745370 3.016812 3.526712 2.960096 15 H 3.984275 4.619200 3.526708 3.882505 3.256631 16 H 2.967956 3.253763 2.960150 3.256691 3.263180 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084541 1.752689 0.000000 9 H 2.173464 2.493162 2.461322 0.000000 10 C 1.566892 2.172920 2.173463 1.084541 0.000000 11 H 2.172919 3.055615 2.493160 1.752689 1.083894 12 C 2.526176 2.753175 3.451935 2.143329 1.507433 13 H 3.073710 2.927235 3.991570 2.426305 2.207116 14 C 3.303320 3.670904 4.257655 3.326526 2.490652 15 H 4.216398 4.410991 5.226469 4.215269 3.476259 16 H 3.424845 4.043507 4.250980 3.706538 2.739339 11 12 13 14 15 11 H 0.000000 12 C 2.141777 0.000000 13 H 3.042665 1.076155 0.000000 14 C 2.687363 1.316385 2.073752 0.000000 15 H 3.746872 2.093716 2.420638 1.073938 0.000000 16 H 2.544386 2.090817 3.040665 1.072420 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936456 3.2745719 2.1925199 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2209308090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.684125485 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-01 1.71D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-10 5.25D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 1.67D-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 -0.000780448 0.001851636 0.000493416 2 1 -0.000208801 0.000059714 0.000018977 3 6 -0.001805500 0.006314497 0.002368664 4 1 -0.000406552 0.000716873 0.000274839 5 1 -0.000014582 0.000634601 0.000226659 6 6 0.001204924 0.000146964 -0.001237622 7 1 0.000279094 -0.000087723 -0.000130820 8 1 0.000035354 0.000061059 -0.000301850 9 1 0.000053917 -0.000045416 0.000301805 10 6 0.001182707 0.000270515 0.001237535 11 1 0.000232620 0.000177232 0.000130827 12 6 -0.000105571 -0.002007279 -0.000493394 13 1 -0.000176121 -0.000127216 -0.000018982 14 6 0.000446106 -0.006551517 -0.002368571 15 1 -0.000138913 -0.000812246 -0.000274841 16 1 0.000201766 -0.000601691 -0.000226641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551517 RMS 0.001547569 ----------------------------------------------------------------------------------------------- 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 C 1 -0.003318( 2) 2 -0.000024( 16) 4 H 3 0.000000( 3) 1 -0.001135( 17) 2 -0.001184( 30) 0 5 H 3 -0.000072( 4) 1 -0.000197( 18) 2 -0.000967( 31) 0 6 C 1 0.001798( 5) 3 0.012389( 19) 5 0.002145( 32) 0 7 H 6 0.000079( 6) 1 -0.000421( 20) 3 0.000411( 33) 0 8 H 6 -0.000184( 7) 1 0.000428( 21) 3 0.000238( 34) 0 9 H 6 -0.000065( 8) 1 -0.000783( 22) 3 0.000929( 35) 0 10 C 6 0.009958( 9) 1 0.039820( 23) 3 0.016632( 36) 0 11 H 10 0.000079( 10) 6 -0.000322( 24) 1 -0.000538( 37) 0 12 C 10 0.001796( 11) 6 0.040083( 25) 1 -0.011395( 38) 0 13 H 12 0.000019( 12) 10 -0.000358( 26) 6 -0.000228( 39) 0 14 C 12 -0.003317( 13) 10 0.012003( 27) 6 0.016179( 40) 0 15 H 14 0.000000( 14) 12 -0.001134( 28) 10 -0.001184( 41) 0 16 H 14 -0.000072( 15) 12 -0.000197( 29) 10 0.001179( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040082845 RMS 0.010119218 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 = 5.96987 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203133 1.252220 0.804212 2 1 0 -0.319582 1.307772 1.872667 3 6 0 0.900914 1.696892 0.242011 4 1 0 1.697902 2.129020 0.817603 5 1 0 1.056944 1.642704 -0.817826 6 6 0 -1.310175 0.564016 0.046570 7 1 0 -1.387670 0.966173 -0.957028 8 1 0 -2.262124 0.721718 0.541955 9 1 0 -1.882485 -1.447114 -0.542077 10 6 0 -1.040720 -0.975460 -0.046642 11 1 0 -0.977069 -1.380039 0.956956 12 6 0 0.234300 -1.246741 -0.804214 13 1 0 0.143709 -1.338475 -1.872681 14 6 0 1.423708 -1.290068 -0.241938 15 1 0 2.320123 -1.425809 -0.817479 16 1 0 1.551991 -1.186171 0.817914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073659 0.000000 4 H 2.093537 2.420300 1.073887 0.000000 5 H 2.090760 3.040684 1.072631 1.822625 0.000000 6 C 1.507709 2.206599 2.492092 3.477393 2.741168 7 H 2.141708 3.043793 2.685006 3.744634 2.540317 8 H 2.142347 2.426463 3.323513 4.211685 3.703165 9 H 3.452408 3.982845 4.271636 5.239909 4.273553 10 C 2.527461 3.068703 3.315830 4.229039 3.442340 11 H 2.747926 2.914643 3.674979 4.414566 4.052658 12 C 3.003862 3.741392 3.194360 4.020968 3.004301 13 H 3.741357 4.609219 3.776074 4.655821 3.291527 14 C 3.194412 3.776160 3.070741 3.589982 3.011198 15 H 4.021012 4.655899 3.589977 3.962003 3.318342 16 H 3.004397 3.291662 3.011249 3.318400 3.305035 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.084657 1.752534 0.000000 9 H 2.172254 2.498195 2.454197 0.000000 10 C 1.565657 2.172353 2.172254 1.084657 0.000000 11 H 2.172352 3.055591 2.498194 1.752534 1.083948 12 C 2.527465 2.747932 3.452410 2.142346 1.507709 13 H 3.068677 2.914609 3.982825 2.426473 2.206597 14 C 3.315868 3.675027 4.271666 3.323501 2.492093 15 H 4.229072 4.414610 5.239935 4.211676 3.477394 16 H 3.442401 4.052729 4.273601 3.703147 2.741169 11 12 13 14 15 11 H 0.000000 12 C 2.141706 0.000000 13 H 3.043800 1.076218 0.000000 14 C 2.684991 1.316329 2.073660 0.000000 15 H 3.744622 2.093537 2.420300 1.073887 0.000000 16 H 2.540289 2.090760 3.040684 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155551 3.2131716 2.1705984 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7491141660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.685155903 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-01 1.69D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.44D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-10 4.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687603 0.001593511 0.000372282 2 1 -0.000178081 0.000023656 0.000007563 3 6 -0.001635597 0.005470417 0.002134346 4 1 -0.000356133 0.000596585 0.000254035 5 1 -0.000023497 0.000580093 0.000209231 6 6 0.001103542 0.000164555 -0.001226274 7 1 0.000268091 -0.000089662 -0.000120558 8 1 0.000039407 0.000062511 -0.000297203 9 1 0.000058231 -0.000045406 0.000297166 10 6 0.001093416 0.000219669 0.001226208 11 1 0.000221630 0.000175335 0.000120569 12 6 -0.000105836 -0.001732852 -0.000372259 13 1 -0.000159475 -0.000082850 -0.000007571 14 6 0.000319359 -0.005700081 -0.002134284 15 1 -0.000132342 -0.000682011 -0.000254037 16 1 0.000174888 -0.000553468 -0.000209214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700081 RMS 0.001357084 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000008( 1) 3 C 1 -0.003003( 2) 2 -0.000084( 16) 4 H 3 -0.000002( 3) 1 -0.001006( 17) 2 -0.000978( 30) 0 5 H 3 -0.000068( 4) 1 -0.000201( 18) 2 -0.001225( 31) 0 6 C 1 0.001491( 5) 3 0.010899( 19) 5 0.002301( 32) 0 7 H 6 0.000070( 6) 1 -0.000399( 20) 3 0.000401( 33) 0 8 H 6 -0.000185( 7) 1 0.000416( 21) 3 0.000237( 34) 0 9 H 6 -0.000065( 8) 1 -0.000793( 22) 3 0.000907( 35) 0 10 C 6 0.008606( 9) 1 0.034422( 23) 3 0.014602( 36) 0 11 H 10 0.000070( 10) 6 -0.000317( 24) 1 -0.000514( 37) 0 12 C 10 0.001490( 11) 6 0.034674( 25) 1 -0.010281( 38) 0 13 H 12 0.000008( 12) 10 -0.000324( 26) 6 -0.000148( 39) 0 14 C 12 -0.003002( 13) 10 0.010560( 27) 6 0.014049( 40) 0 15 H 14 -0.000002( 14) 12 -0.001006( 28) 10 -0.000978( 41) 0 16 H 14 -0.000068( 15) 12 -0.000201( 29) 10 0.001076( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034673809 RMS 0.008789648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28419 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206738 1.259007 0.805979 2 1 0 -0.329241 1.308261 1.874133 3 6 0 0.893766 1.721581 0.251448 4 1 0 1.681703 2.161919 0.833161 5 1 0 1.055796 1.673995 -0.808008 6 6 0 -1.305001 0.564710 0.040770 7 1 0 -1.372925 0.961710 -0.965626 8 1 0 -2.261683 0.725606 0.526149 9 1 0 -1.880753 -1.450621 -0.526273 10 6 0 -1.035619 -0.974358 -0.040841 11 1 0 -0.964720 -1.370837 0.965555 12 6 0 0.233214 -1.254352 -0.805981 13 1 0 0.134790 -1.342223 -1.874146 14 6 0 1.425370 -1.315714 -0.251375 15 1 0 2.316060 -1.462251 -0.833037 16 1 0 1.561537 -1.215985 0.808096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316279 2.073568 0.000000 4 H 2.093371 2.419969 1.073840 0.000000 5 H 2.090732 3.040718 1.072831 1.822983 0.000000 6 C 1.507903 2.205945 2.493454 3.478413 2.743045 7 H 2.141719 3.045259 2.682641 3.742578 2.535918 8 H 2.141406 2.427113 3.320284 4.208034 3.699335 9 H 3.452434 3.972476 4.285519 5.252580 4.297199 10 C 2.528253 3.062098 3.328069 4.240749 3.460684 11 H 2.741547 2.899468 3.677903 4.416045 4.061897 12 C 3.018102 3.750513 3.226556 4.056577 3.041687 13 H 3.750481 4.614107 3.805403 4.690572 3.329035 14 C 3.226602 3.805481 3.124195 3.651829 3.063459 15 H 4.056615 4.690642 3.651823 4.038965 3.380078 16 H 3.041774 3.329159 3.063506 3.380134 3.349559 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752435 0.000000 9 H 2.171310 2.504049 2.447174 0.000000 10 C 1.564595 2.171949 2.171310 1.084768 0.000000 11 H 2.171949 3.055629 2.504049 1.752436 1.084000 12 C 2.528256 2.741551 3.452435 2.141404 1.507903 13 H 3.062073 2.899435 3.972457 2.427123 2.205944 14 C 3.328103 3.677944 4.285544 3.320274 2.493454 15 H 4.240777 4.416082 5.252603 4.208025 3.478414 16 H 3.460738 4.061960 4.297241 3.699318 2.743046 11 12 13 14 15 11 H 0.000000 12 C 2.141717 0.000000 13 H 3.045266 1.076284 0.000000 14 C 2.682627 1.316278 2.073568 0.000000 15 H 3.742567 2.093371 2.419970 1.073840 0.000000 16 H 2.535893 2.090732 3.040718 1.072831 1.822983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387130 3.1540832 2.1494693 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3006720307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686061426 A.U. after 9 cycles Convg = 0.8031D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.42D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.54D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591681 0.001359601 0.000268605 2 1 -0.000149119 -0.000003855 -0.000003773 3 6 -0.001484061 0.004735703 0.001908338 4 1 -0.000312849 0.000496857 0.000231882 5 1 -0.000031587 0.000527216 0.000194218 6 6 0.001002126 0.000167979 -0.001185084 7 1 0.000253245 -0.000089632 -0.000105936 8 1 0.000044659 0.000060820 -0.000286809 9 1 0.000062605 -0.000042033 0.000286779 10 6 0.000999268 0.000182108 0.001185034 11 1 0.000207690 0.000170277 0.000105950 12 6 -0.000094998 -0.001480178 -0.000268580 13 1 -0.000141579 -0.000047124 0.000003763 14 6 0.000212448 -0.004957712 -0.001908301 15 1 -0.000125501 -0.000573531 -0.000231884 16 1 0.000149335 -0.000506496 -0.000194201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957712 RMS 0.001188222 ----------------------------------------------------------------------------------------------- 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 C 1 -0.002714( 2) 2 -0.000127( 16) 4 H 3 -0.000005( 3) 1 -0.000890( 17) 2 -0.000809( 30) 0 5 H 3 -0.000066( 4) 1 -0.000203( 18) 2 -0.001368( 31) 0 6 C 1 0.001227( 5) 3 0.009536( 19) 5 0.002345( 32) 0 7 H 6 0.000057( 6) 1 -0.000373( 20) 3 0.000383( 33) 0 8 H 6 -0.000184( 7) 1 0.000394( 21) 3 0.000227( 34) 0 9 H 6 -0.000065( 8) 1 -0.000789( 22) 3 0.000864( 35) 0 10 C 6 0.007415( 9) 1 0.029715( 23) 3 0.012814( 36) 0 11 H 10 0.000057( 10) 6 -0.000306( 24) 1 -0.000483( 37) 0 12 C 10 0.001226( 11) 6 0.029937( 25) 1 -0.009162( 38) 0 13 H 12 -0.000004( 12) 10 -0.000288( 26) 6 -0.000084( 39) 0 14 C 12 -0.002713( 13) 10 0.009245( 27) 6 0.012202( 40) 0 15 H 14 -0.000005( 14) 12 -0.000890( 28) 10 -0.000809( 41) 0 16 H 14 -0.000066( 15) 12 -0.000203( 29) 10 0.000977( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.029937444 RMS 0.007620518 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 = 6.59850 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210342 1.265525 0.807492 2 1 0 -0.338546 1.307263 1.875367 3 6 0 0.886455 1.745986 0.261002 4 1 0 1.665534 2.193353 0.849170 5 1 0 1.054148 1.706353 -0.798089 6 6 0 -1.299629 0.565488 0.034488 7 1 0 -1.357243 0.956824 -0.974816 8 1 0 -2.261171 0.729925 0.509192 9 1 0 -1.878807 -1.454509 -0.509317 10 6 0 -1.030305 -0.973266 -0.034559 11 1 0 -0.951634 -1.360916 0.974745 12 6 0 0.232038 -1.261709 -0.807494 13 1 0 0.125699 -1.344450 -1.875380 14 6 0 1.426782 -1.341148 -0.260929 15 1 0 2.311528 -1.497305 -0.849046 16 1 0 1.570976 -1.246973 0.798177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073470 0.000000 4 H 2.093206 2.419623 1.073798 0.000000 5 H 2.090730 3.040762 1.073017 1.823300 0.000000 6 C 1.508024 2.205164 2.494765 3.479346 2.745000 7 H 2.141799 3.046981 2.680337 3.740737 2.531369 8 H 2.140503 2.428218 3.316856 4.204310 3.695096 9 H 3.452007 3.960619 4.299213 5.264479 4.321650 10 C 2.528552 3.054040 3.340008 4.251588 3.479694 11 H 2.734169 2.882044 3.679788 4.415672 4.071147 12 C 3.031632 3.758048 3.258247 4.091075 3.079828 13 H 3.758018 4.616839 3.833233 4.723380 3.366003 14 C 3.258289 3.833305 3.177226 3.712414 3.116835 15 H 4.091109 4.723443 3.712408 4.113660 3.441950 16 H 3.079907 3.366115 3.116878 3.442002 3.396661 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084871 1.752384 0.000000 9 H 2.170612 2.510626 2.440351 0.000000 10 C 1.563671 2.171685 2.170612 1.084872 0.000000 11 H 2.171685 3.055688 2.510626 1.752384 1.084047 12 C 2.528554 2.734172 3.452008 2.140502 1.508024 13 H 3.054017 2.882012 3.960601 2.428227 2.205163 14 C 3.340037 3.679824 4.299236 3.316846 2.494765 15 H 4.251612 4.415704 5.264498 4.204302 3.479346 16 H 3.479743 4.071202 4.321688 3.695080 2.745000 11 12 13 14 15 11 H 0.000000 12 C 2.141797 0.000000 13 H 3.046987 1.076352 0.000000 14 C 2.680325 1.316228 2.073470 0.000000 15 H 3.740727 2.093206 2.419623 1.073798 0.000000 16 H 2.531347 2.090730 3.040762 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631048 3.0972176 2.1291059 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8750068310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.686855886 A.U. after 9 cycles Convg = 0.6167D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-03 2.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 8.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-10 4.32D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.47D-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 -0.000495398 0.001156031 0.000184842 2 1 -0.000122075 -0.000022792 -0.000014334 3 6 -0.001348958 0.004095734 0.001690166 4 1 -0.000275747 0.000414477 0.000208188 5 1 -0.000039013 0.000475663 0.000180867 6 6 0.000902751 0.000161991 -0.001113565 7 1 0.000234583 -0.000087172 -0.000088079 8 1 0.000050308 0.000056155 -0.000270453 9 1 0.000066341 -0.000035727 0.000270429 10 6 0.000903827 0.000154067 0.001113526 11 1 0.000190985 0.000161635 0.000088095 12 6 -0.000073531 -0.001255934 -0.000184816 13 1 -0.000122575 -0.000020116 0.000014322 14 6 0.000122233 -0.004310008 -0.001690148 15 1 -0.000118583 -0.000483461 -0.000208191 16 1 0.000124852 -0.000460543 -0.000180849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310008 RMS 0.001038094 ----------------------------------------------------------------------------------------------- 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 C 1 -0.002449( 2) 2 -0.000155( 16) 4 H 3 -0.000009( 3) 1 -0.000784( 17) 2 -0.000671( 30) 0 5 H 3 -0.000066( 4) 1 -0.000204( 18) 2 -0.001401( 31) 0 6 C 1 0.001003( 5) 3 0.008282( 19) 5 0.002283( 32) 0 7 H 6 0.000042( 6) 1 -0.000342( 20) 3 0.000357( 33) 0 8 H 6 -0.000181( 7) 1 0.000365( 21) 3 0.000209( 34) 0 9 H 6 -0.000067( 8) 1 -0.000767( 22) 3 0.000800( 35) 0 10 C 6 0.006377( 9) 1 0.025633( 23) 3 0.011228( 36) 0 11 H 10 0.000042( 10) 6 -0.000287( 24) 1 -0.000445( 37) 0 12 C 10 0.001002( 11) 6 0.025811( 25) 1 -0.008048( 38) 0 13 H 12 -0.000014( 12) 10 -0.000249( 26) 6 -0.000036( 39) 0 14 C 12 -0.002447( 13) 10 0.008036( 27) 6 0.010599( 40) 0 15 H 14 -0.000009( 14) 12 -0.000784( 28) 10 -0.000671( 41) 0 16 H 14 -0.000065( 15) 12 -0.000204( 29) 10 0.000882( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025811034 RMS 0.006594531 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 = 6.91283 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213890 1.271781 0.808774 2 1 0 -0.347380 1.304951 1.876372 3 6 0 0.878948 1.770171 0.270598 4 1 0 1.649347 2.223585 0.865462 5 1 0 1.051913 1.739664 -0.788121 6 6 0 -1.294080 0.566315 0.027863 7 1 0 -1.340846 0.951626 -0.984360 8 1 0 -2.260512 0.734524 0.491402 9 1 0 -1.876628 -1.458610 -0.491529 10 6 0 -1.024805 -0.972160 -0.027935 11 1 0 -0.937981 -1.350460 0.984289 12 6 0 0.230824 -1.268800 -0.808775 13 1 0 0.116605 -1.345283 -1.876385 14 6 0 1.427934 -1.366443 -0.270524 15 1 0 2.306571 -1.531236 -0.865337 16 1 0 1.580186 -1.279057 0.788209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073360 0.000000 4 H 2.093035 2.419245 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823580 0.000000 6 C 1.508083 2.204271 2.496044 3.480212 2.747045 7 H 2.141928 3.048869 2.678137 3.739114 2.526818 8 H 2.139634 2.429733 3.313235 4.200502 3.690480 9 H 3.451162 3.947509 4.312663 5.275650 4.346639 10 C 2.528426 3.044754 3.351683 4.261694 3.499232 11 H 2.726034 2.862836 3.680886 4.413863 4.080438 12 C 3.044468 3.764111 3.289445 4.124564 3.118568 13 H 3.764084 4.617598 3.859631 4.754350 3.402354 14 C 3.289482 3.859696 3.229945 3.771974 3.171308 15 H 4.124594 4.754407 3.771968 4.186442 3.504128 16 H 3.118638 3.402456 3.171348 3.504176 3.446239 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084967 1.752367 0.000000 9 H 2.170127 2.517774 2.433795 0.000000 10 C 1.562859 2.171539 2.170128 1.084968 0.000000 11 H 2.171539 3.055729 2.517774 1.752368 1.084088 12 C 2.528427 2.726035 3.451163 2.139633 1.508082 13 H 3.044733 2.862807 3.947493 2.429742 2.204269 14 C 3.351708 3.680917 4.312682 3.313226 2.496045 15 H 4.261715 4.413890 5.275667 4.200495 3.480212 16 H 3.499275 4.080487 4.346673 3.690465 2.747045 11 12 13 14 15 11 H 0.000000 12 C 2.141927 0.000000 13 H 3.048874 1.076423 0.000000 14 C 2.678127 1.316176 2.073360 0.000000 15 H 3.739106 2.093035 2.419245 1.073761 0.000000 16 H 2.526798 2.090751 3.040808 1.073188 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): 4.7887655 3.0423578 2.1094236 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4700634657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.687550806 A.U. after 9 cycles Convg = 0.5267D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-01 1.64D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 7.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 4.31D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.45D-08. Inverted reduced A of dimension 311 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 -0.000400498 0.000983716 0.000121193 2 1 -0.000096962 -0.000033890 -0.000023432 3 6 -0.001228070 0.003536730 0.001479450 4 1 -0.000243755 0.000346541 0.000183139 5 1 -0.000045845 0.000425323 0.000168310 6 6 0.000806612 0.000150164 -0.001014275 7 1 0.000212502 -0.000082051 -0.000068537 8 1 0.000055435 0.000049098 -0.000248389 9 1 0.000068773 -0.000027349 0.000248370 10 6 0.000809437 0.000132594 0.001014245 11 1 0.000171965 0.000149326 0.000068553 12 6 -0.000042760 -0.001061570 -0.000121167 13 1 -0.000102724 -0.000001137 0.000023417 14 6 0.000046121 -0.003743260 -0.001479444 15 1 -0.000111567 -0.000408708 -0.000183142 16 1 0.000101338 -0.000415528 -0.000168291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743260 RMS 0.000903883 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000023( 1) 3 C 1 -0.002203( 2) 2 -0.000167( 16) 4 H 3 -0.000014( 3) 1 -0.000685( 17) 2 -0.000560( 30) 0 5 H 3 -0.000065( 4) 1 -0.000205( 18) 2 -0.001336( 31) 0 6 C 1 0.000814( 5) 3 0.007119( 19) 5 0.002125( 32) 0 7 H 6 0.000027( 6) 1 -0.000307( 20) 3 0.000323( 33) 0 8 H 6 -0.000174( 7) 1 0.000328( 21) 3 0.000185( 34) 0 9 H 6 -0.000068( 8) 1 -0.000728( 22) 3 0.000718( 35) 0 10 C 6 0.005480( 9) 1 0.022097( 23) 3 0.009811( 36) 0 11 H 10 0.000027( 10) 6 -0.000261( 24) 1 -0.000400( 37) 0 12 C 10 0.000813( 11) 6 0.022221( 25) 1 -0.006948( 38) 0 13 H 12 -0.000023( 12) 10 -0.000209( 26) 6 -0.000002( 39) 0 14 C 12 -0.002201( 13) 10 0.006919( 27) 6 0.009204( 40) 0 15 H 14 -0.000013( 14) 12 -0.000685( 28) 10 -0.000560( 41) 0 16 H 14 -0.000065( 15) 12 -0.000205( 29) 10 0.000789( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022220868 RMS 0.005692924 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 = 7.22717 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217325 1.277808 0.809867 2 1 0 -0.355611 1.301554 1.877177 3 6 0 0.871200 1.794223 0.280146 4 1 0 1.633083 2.252924 0.881826 5 1 0 1.048973 1.773821 -0.778176 6 6 0 -1.288367 0.567167 0.021071 7 1 0 -1.324006 0.946271 -0.993982 8 1 0 -2.259626 0.739225 0.473175 9 1 0 -1.874200 -1.462730 -0.473303 10 6 0 -1.019145 -0.971022 -0.021143 11 1 0 -0.923964 -1.339704 0.993912 12 6 0 0.229640 -1.275637 -0.809868 13 1 0 0.107709 -1.344889 -1.877190 14 6 0 1.428816 -1.391695 -0.280073 15 1 0 2.301239 -1.564354 -0.881702 16 1 0 1.589022 -1.312176 0.778263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073233 0.000000 4 H 2.092854 2.418828 1.073727 0.000000 5 H 2.090794 3.040854 1.073343 1.823823 0.000000 6 C 1.508093 2.203291 2.497303 3.481027 2.749176 7 H 2.142086 3.050832 2.676071 3.737697 2.522388 8 H 2.138791 2.431607 3.309434 4.196601 3.685525 9 H 3.449973 3.933464 4.325813 5.286161 4.371859 10 C 2.527989 3.034551 3.363148 4.271240 3.519143 11 H 2.717459 2.842433 3.681518 4.411126 4.089842 12 C 3.056698 3.768905 3.320207 4.157190 3.157769 13 H 3.768881 4.616665 3.884720 4.783639 3.438046 14 C 3.320240 3.884777 3.282508 3.830794 3.226899 15 H 4.157217 4.783690 3.830789 4.257708 3.566833 16 H 3.157832 3.438137 3.226934 3.566876 3.498218 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 H 2.169813 2.525293 2.427547 0.000000 10 C 1.562142 2.171489 2.169813 1.085056 0.000000 11 H 2.171490 3.055722 2.525294 1.752371 1.084123 12 C 2.527990 2.717460 3.449973 2.138790 1.508092 13 H 3.034531 2.842406 3.933449 2.431614 2.203290 14 C 3.363170 3.681545 4.325830 3.309426 2.497303 15 H 4.271259 4.411149 5.286176 4.196595 3.481027 16 H 3.519181 4.089885 4.371889 3.685511 2.749176 11 12 13 14 15 11 H 0.000000 12 C 2.142085 0.000000 13 H 3.050836 1.076494 0.000000 14 C 2.676063 1.316121 2.073234 0.000000 15 H 3.737690 2.092854 2.418829 1.073727 0.000000 16 H 2.522371 2.090793 3.040854 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157678 2.9892076 2.0902984 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0827266626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688155595 A.U. after 9 cycles Convg = 0.5080D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-01 1.61D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.23D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 7.78D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-10 4.28D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.47D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308025 0.000839778 0.000075975 2 1 -0.000073646 -0.000038611 -0.000030536 3 6 -0.001119242 0.003046136 0.001276203 4 1 -0.000215708 0.000290337 0.000157255 5 1 -0.000052180 0.000376469 0.000155778 6 6 0.000714348 0.000135291 -0.000892648 7 1 0.000187741 -0.000074357 -0.000049065 8 1 0.000059101 0.000040505 -0.000221396 9 1 0.000069308 -0.000018023 0.000221381 10 6 0.000717648 0.000115284 0.000892625 11 1 0.000151298 0.000133685 0.000049080 12 6 -0.000004645 -0.000894729 -0.000075951 13 1 -0.000082399 0.000011234 0.000030517 14 6 -0.000018115 -0.003244933 -0.001276205 15 1 -0.000104276 -0.000346325 -0.000157257 16 1 0.000078792 -0.000371741 -0.000155756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244933 RMS 0.000783163 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000031( 1) 3 C 1 -0.001973( 2) 2 -0.000167( 16) 4 H 3 -0.000019( 3) 1 -0.000593( 17) 2 -0.000471( 30) 0 5 H 3 -0.000065( 4) 1 -0.000205( 18) 2 -0.001192( 31) 0 6 C 1 0.000657( 5) 3 0.006038( 19) 5 0.001890( 32) 0 7 H 6 0.000012( 6) 1 -0.000269( 20) 3 0.000284( 33) 0 8 H 6 -0.000164( 7) 1 0.000285( 21) 3 0.000156( 34) 0 9 H 6 -0.000068( 8) 1 -0.000672( 22) 3 0.000623( 35) 0 10 C 6 0.004705( 9) 1 0.019023( 23) 3 0.008535( 36) 0 11 H 10 0.000012( 10) 6 -0.000229( 24) 1 -0.000351( 37) 0 12 C 10 0.000656( 11) 6 0.019088( 25) 1 -0.005870( 38) 0 13 H 12 -0.000031( 12) 10 -0.000168( 26) 6 0.000020( 39) 0 14 C 12 -0.001972( 13) 10 0.005881( 27) 6 0.007984( 40) 0 15 H 14 -0.000019( 14) 12 -0.000593( 28) 10 -0.000471( 41) 0 16 H 14 -0.000065( 15) 12 -0.000205( 29) 10 0.000698( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019088017 RMS 0.004897045 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 = 7.54152 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220581 1.283653 0.810833 2 1 0 -0.363072 1.297290 1.877838 3 6 0 0.863155 1.818256 0.289546 4 1 0 1.616688 2.281692 0.898020 5 1 0 1.045164 1.808759 -0.768351 6 6 0 -1.282510 0.568026 0.014307 7 1 0 -1.307022 0.940940 -1.003396 8 1 0 -2.258438 0.743841 0.454957 9 1 0 -1.871518 -1.466668 -0.455086 10 6 0 -1.013345 -0.969841 -0.014379 11 1 0 -0.909803 -1.328924 1.003326 12 6 0 0.228562 -1.282242 -0.810834 13 1 0 0.099242 -1.343419 -1.877850 14 6 0 1.429411 -1.417029 -0.289473 15 1 0 2.295589 -1.596978 -0.897896 16 1 0 1.597305 -1.346325 0.768439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073091 0.000000 4 H 2.092663 2.418375 1.073697 0.000000 5 H 2.090854 3.040895 1.073482 1.824033 0.000000 6 C 1.508068 2.202258 2.498541 3.481802 2.751370 7 H 2.142250 3.052791 2.674145 3.736453 2.518161 8 H 2.137968 2.433785 3.305461 4.192600 3.680261 9 H 3.448537 3.918852 4.338621 5.296100 4.396997 10 C 2.527387 3.023776 3.374478 4.280422 3.539287 11 H 2.708807 2.821468 3.682065 4.408037 4.099486 12 C 3.068445 3.772661 3.350617 4.189117 3.197332 13 H 3.772640 4.614354 3.908625 4.811395 3.473036 14 C 3.350646 3.908677 3.335113 3.889184 3.283699 15 H 4.189141 4.811441 3.889179 4.327852 3.630343 16 H 3.197388 3.473117 3.283730 3.630382 3.552624 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752379 0.000000 9 H 2.169617 2.532958 2.421618 0.000000 10 C 1.561508 2.171517 2.169617 1.085136 0.000000 11 H 2.171517 3.055650 2.532958 1.752380 1.084151 12 C 2.527387 2.708808 3.448537 2.137967 1.508068 13 H 3.023758 2.821444 3.918839 2.433792 2.202257 14 C 3.374498 3.682088 4.338636 3.305453 2.498541 15 H 4.280438 4.408057 5.296113 4.192594 3.481802 16 H 3.539320 4.099524 4.397024 3.680248 2.751370 11 12 13 14 15 11 H 0.000000 12 C 2.142249 0.000000 13 H 3.052795 1.076563 0.000000 14 C 2.674138 1.316064 2.073091 0.000000 15 H 3.736447 2.092663 2.418376 1.073697 0.000000 16 H 2.518147 2.090854 3.040895 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442096 2.9374349 2.0715876 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7092642666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.688678249 A.U. after 9 cycles Convg = 0.5303D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-01 1.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 7.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-10 4.23D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.50D-08. Inverted reduced A of dimension 311 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 -0.000218390 0.000718895 0.000046025 2 1 -0.000051872 -0.000038836 -0.000035507 3 6 -0.001020733 0.002612820 0.001081060 4 1 -0.000190498 0.000243440 0.000131310 5 1 -0.000058179 0.000329628 0.000142883 6 6 0.000626232 0.000119345 -0.000756305 7 1 0.000161324 -0.000064504 -0.000031304 8 1 0.000060569 0.000031372 -0.000190747 9 1 0.000067593 -0.000008934 0.000190736 10 6 0.000629388 0.000100378 0.000756286 11 1 0.000129804 0.000115449 0.000031318 12 6 0.000038624 -0.000750545 -0.000046004 13 1 -0.000061996 0.000018851 0.000035486 14 6 -0.000072616 -0.002803969 -0.001081067 15 1 -0.000096493 -0.000293657 -0.000131312 16 1 0.000057245 -0.000329733 -0.000142859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803969 RMS 0.000674066 ----------------------------------------------------------------------------------------------- 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 C 1 -0.001759( 2) 2 -0.000156( 16) 4 H 3 -0.000024( 3) 1 -0.000508( 17) 2 -0.000397( 30) 0 5 H 3 -0.000063( 4) 1 -0.000204( 18) 2 -0.000990( 31) 0 6 C 1 0.000526( 5) 3 0.005030( 19) 5 0.001601( 32) 0 7 H 6 0.000000( 6) 1 -0.000231( 20) 3 0.000240( 33) 0 8 H 6 -0.000149( 7) 1 0.000239( 21) 3 0.000126( 34) 0 9 H 6 -0.000067( 8) 1 -0.000601( 22) 3 0.000519( 35) 0 10 C 6 0.004032( 9) 1 0.016330( 23) 3 0.007378( 36) 0 11 H 10 0.000000( 10) 6 -0.000193( 24) 1 -0.000300( 37) 0 12 C 10 0.000525( 11) 6 0.016334( 25) 1 -0.004824( 38) 0 13 H 12 -0.000035( 12) 10 -0.000126( 26) 6 0.000034( 39) 0 14 C 12 -0.001758( 13) 10 0.004915( 27) 6 0.006912( 40) 0 15 H 14 -0.000024( 14) 12 -0.000507( 28) 10 -0.000397( 41) 0 16 H 14 -0.000063( 15) 12 -0.000204( 29) 10 0.000611( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016334393 RMS 0.004189736 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 = 7.85584 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223576 1.289347 0.811741 2 1 0 -0.369531 1.292308 1.878429 3 6 0 0.854745 1.842388 0.298672 4 1 0 1.600130 2.310184 0.913758 5 1 0 1.040252 1.844478 -0.758785 6 6 0 -1.276528 0.568882 0.007780 7 1 0 -1.290220 0.935841 -1.012312 8 1 0 -2.256883 0.748193 0.437236 9 1 0 -1.868580 -1.470233 -0.437366 10 6 0 -1.007430 -0.968615 -0.007852 11 1 0 -0.895735 -1.318422 1.012242 12 6 0 0.227678 -1.288617 -0.811742 13 1 0 0.091475 -1.340932 -1.878441 14 6 0 1.429696 -1.442581 -0.298599 15 1 0 2.289693 -1.629400 -0.913635 16 1 0 1.604817 -1.381583 0.758873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 H 2.092467 2.417897 1.073669 0.000000 5 H 2.090930 3.040934 1.073608 1.824212 0.000000 6 C 1.508023 2.201208 2.499752 3.482541 2.753586 7 H 2.142398 3.054688 2.672336 3.735330 2.514160 8 H 2.137157 2.436226 3.301316 4.188489 3.674699 9 H 3.446968 3.904060 4.351057 5.305567 4.421755 10 C 2.526767 3.012763 3.385762 4.289436 3.559550 11 H 2.700455 2.800549 3.682944 4.405204 4.109564 12 C 3.079810 3.775560 3.380743 4.220468 3.237185 13 H 3.775541 4.610916 3.931403 4.837672 3.507227 14 C 3.380769 3.931448 3.387967 3.947418 3.341885 15 H 4.220489 4.837712 3.947413 4.397179 3.694984 16 H 3.237234 3.507298 3.341912 3.695018 3.609638 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 H 2.169486 2.540522 2.416014 0.000000 10 C 1.560947 2.171604 2.169486 1.085211 0.000000 11 H 2.171604 3.055510 2.540523 1.752381 1.084174 12 C 2.526768 2.700455 3.446968 2.137156 1.508023 13 H 3.012748 2.800528 3.904048 2.436232 2.201207 14 C 3.385779 3.682964 4.351070 3.301310 2.499752 15 H 4.289450 4.405221 5.305578 4.188484 3.482542 16 H 3.559579 4.109597 4.421778 3.674688 2.753587 11 12 13 14 15 11 H 0.000000 12 C 2.142397 0.000000 13 H 3.054691 1.076631 0.000000 14 C 2.672330 1.316005 2.072937 0.000000 15 H 3.735326 2.092468 2.417897 1.073669 0.000000 16 H 2.514148 2.090929 3.040934 1.073608 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): 4.8741885 2.8867409 2.0531622 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3460741506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689125871 A.U. after 9 cycles Convg = 0.6695D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 7.32D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-10 4.17D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131666 0.000614973 0.000027345 2 1 -0.000031306 -0.000036513 -0.000038732 3 6 -0.000931418 0.002227525 0.000895444 4 1 -0.000167138 0.000203835 0.000106260 5 1 -0.000064057 0.000285471 0.000129766 6 6 0.000542393 0.000103590 -0.000614062 7 1 0.000134405 -0.000053182 -0.000016584 8 1 0.000059381 0.000022668 -0.000158053 9 1 0.000063524 -0.000001152 0.000158045 10 6 0.000545212 0.000086737 0.000614048 11 1 0.000108336 0.000095661 0.000016597 12 6 0.000084911 -0.000623307 -0.000027327 13 1 -0.000041864 0.000023662 0.000038710 14 6 -0.000119462 -0.002411285 -0.000895452 15 1 -0.000087973 -0.000248476 -0.000106262 16 1 0.000036721 -0.000290207 -0.000129741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411285 RMS 0.000575409 ----------------------------------------------------------------------------------------------- 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 C 1 -0.001559( 2) 2 -0.000140( 16) 4 H 3 -0.000028( 3) 1 -0.000427( 17) 2 -0.000336( 30) 0 5 H 3 -0.000061( 4) 1 -0.000205( 18) 2 -0.000755( 31) 0 6 C 1 0.000416( 5) 3 0.004092( 19) 5 0.001284( 32) 0 7 H 6 -0.000009( 6) 1 -0.000193( 20) 3 0.000195( 33) 0 8 H 6 -0.000131( 7) 1 0.000191( 21) 3 0.000096( 34) 0 9 H 6 -0.000063( 8) 1 -0.000519( 22) 3 0.000414( 35) 0 10 C 6 0.003441( 9) 1 0.013943( 23) 3 0.006327( 36) 0 11 H 10 -0.000009( 10) 6 -0.000155( 24) 1 -0.000249( 37) 0 12 C 10 0.000416( 11) 6 0.013891( 25) 1 -0.003821( 38) 0 13 H 12 -0.000039( 12) 10 -0.000085( 26) 6 0.000042( 39) 0 14 C 12 -0.001558( 13) 10 0.004018( 27) 6 0.005963( 40) 0 15 H 14 -0.000028( 14) 12 -0.000427( 28) 10 -0.000337( 41) 0 16 H 14 -0.000061( 15) 12 -0.000205( 29) 10 0.000529( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013943031 RMS 0.003556906 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 = 8.17017 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226203 1.294887 0.812659 2 1 0 -0.374656 1.286620 1.879040 3 6 0 0.845890 1.866743 0.307372 4 1 0 1.583412 2.338643 0.928724 5 1 0 1.033919 1.881072 -0.749660 6 6 0 -1.270455 0.569730 0.001701 7 1 0 -1.273941 0.931187 -1.020457 8 1 0 -2.254911 0.752129 0.420524 9 1 0 -1.865390 -1.473264 -0.420655 10 6 0 -1.001431 -0.967350 -0.001774 11 1 0 -0.882007 -1.308516 1.020388 12 6 0 0.227088 -1.294721 -0.812660 13 1 0 0.084722 -1.337330 -1.879051 14 6 0 1.429640 -1.468494 -0.307299 15 1 0 2.283634 -1.661844 -0.928601 16 1 0 1.611288 -1.418147 0.749747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072780 0.000000 4 H 2.092272 2.417412 1.073642 0.000000 5 H 2.091019 3.040974 1.073721 1.824360 0.000000 6 C 1.507968 2.200179 2.500919 3.483243 2.755776 7 H 2.142510 3.056489 2.670596 3.734261 2.510345 8 H 2.136355 2.438915 3.296989 4.184258 3.668820 9 H 3.445382 3.889452 4.363108 5.314668 4.445875 10 C 2.526262 3.001781 3.397095 4.298469 3.579874 11 H 2.692757 2.780184 3.684602 4.403233 4.120354 12 C 3.090826 3.777654 3.410608 4.251279 3.277287 13 H 3.777637 4.606451 3.952962 4.862351 3.540425 14 C 3.410630 3.953001 3.441277 4.005707 3.401746 15 H 4.251297 4.862386 4.005704 4.465856 3.761125 16 H 3.277329 3.540486 3.401769 3.761155 3.669663 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.085280 1.752366 0.000000 9 H 2.169367 2.547736 2.410742 0.000000 10 C 1.560449 2.171733 2.169367 1.085281 0.000000 11 H 2.171733 3.055312 2.547736 1.752367 1.084192 12 C 2.526262 2.692756 3.445382 2.136354 1.507968 13 H 3.001768 2.780165 3.889442 2.438921 2.200178 14 C 3.397109 3.684619 4.363119 3.296983 2.500920 15 H 4.298481 4.403248 5.314677 4.184253 3.483244 16 H 3.579899 4.120382 4.445895 3.668810 2.755777 11 12 13 14 15 11 H 0.000000 12 C 2.142509 0.000000 13 H 3.056492 1.076696 0.000000 14 C 2.670591 1.315948 2.072780 0.000000 15 H 3.734258 2.092272 2.417412 1.073642 0.000000 16 H 2.510336 2.091019 3.040973 1.073721 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057821 2.8369014 2.0349308 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9902486339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689505396 A.U. after 9 cycles Convg = 0.7970D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-01 1.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 4.09D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047526 0.000522877 0.000015627 2 1 -0.000011586 -0.000033270 -0.000041210 3 6 -0.000851001 0.001882927 0.000721522 4 1 -0.000144918 0.000169966 0.000083096 5 1 -0.000070128 0.000244590 0.000117351 6 6 0.000462996 0.000088602 -0.000474650 7 1 0.000108103 -0.000041250 -0.000005723 8 1 0.000055423 0.000015165 -0.000125030 9 1 0.000057258 0.000004560 0.000125024 10 6 0.000465469 0.000073878 0.000474639 11 1 0.000087655 0.000075507 0.000005734 12 6 0.000132779 -0.000508075 -0.000015612 13 1 -0.000022215 0.000027318 0.000041186 14 6 -0.000160859 -0.002059894 -0.000721532 15 1 -0.000078577 -0.000209075 -0.000083097 16 1 0.000017128 -0.000253827 -0.000117325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059894 RMS 0.000486652 ----------------------------------------------------------------------------------------------- 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 C 1 -0.001375( 2) 2 -0.000123( 16) 4 H 3 -0.000031( 3) 1 -0.000353( 17) 2 -0.000285( 30) 0 5 H 3 -0.000059( 4) 1 -0.000206( 18) 2 -0.000512( 31) 0 6 C 1 0.000325( 5) 3 0.003228( 19) 5 0.000964( 32) 0 7 H 6 -0.000015( 6) 1 -0.000157( 20) 3 0.000151( 33) 0 8 H 6 -0.000111( 7) 1 0.000145( 21) 3 0.000068( 34) 0 9 H 6 -0.000056( 8) 1 -0.000431( 22) 3 0.000312( 35) 0 10 C 6 0.002916( 9) 1 0.011803( 23) 3 0.005373( 36) 0 11 H 10 -0.000015( 10) 6 -0.000118( 24) 1 -0.000200( 37) 0 12 C 10 0.000324( 11) 6 0.011703( 25) 1 -0.002875( 38) 0 13 H 12 -0.000041( 12) 10 -0.000045( 26) 6 0.000049( 39) 0 14 C 12 -0.001374( 13) 10 0.003193( 27) 6 0.005119( 40) 0 15 H 14 -0.000031( 14) 12 -0.000353( 28) 10 -0.000285( 41) 0 16 H 14 -0.000059( 15) 12 -0.000206( 29) 10 0.000452( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011803094 RMS 0.002988318 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 = 8.48445 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228315 1.300205 0.813641 2 1 0 -0.377981 1.280064 1.879758 3 6 0 0.836513 1.891413 0.315454 4 1 0 1.566602 2.367198 0.942548 5 1 0 1.025743 1.918715 -0.741216 6 6 0 -1.264345 0.570565 -0.003714 7 1 0 -1.258565 0.927199 -1.027571 8 1 0 -2.252485 0.755524 0.405370 9 1 0 -1.861958 -1.475633 -0.405501 10 6 0 -0.995401 -0.966062 0.003641 11 1 0 -0.868902 -1.299544 1.027502 12 6 0 0.226907 -1.300442 -0.813641 13 1 0 0.079367 -1.332298 -1.879769 14 6 0 1.429199 -1.494881 -0.315381 15 1 0 2.277523 -1.694409 -0.942425 16 1 0 1.616383 -1.456323 0.741302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 H 2.092085 2.416946 1.073615 0.000000 5 H 2.091122 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199203 2.502021 3.483900 2.757882 7 H 2.142570 3.058186 2.668854 3.733167 2.506624 8 H 2.135562 2.441869 3.292452 4.179890 3.662574 9 H 3.443889 3.875366 4.374759 5.323496 4.469129 10 C 2.525962 2.991003 3.408563 4.307671 3.600246 11 H 2.686034 2.760746 3.687500 4.402714 4.132218 12 C 3.101393 3.778796 3.440119 4.281421 3.317583 13 H 3.778782 4.600831 3.972982 4.885040 3.572256 14 C 3.440137 3.973015 3.495170 4.064101 3.463632 15 H 4.281437 4.885070 4.064097 4.533783 3.829113 16 H 3.317618 3.572308 3.463651 3.829137 3.733309 6 7 8 9 10 6 C 0.000000 7 H 1.084207 0.000000 8 H 1.085348 1.752332 0.000000 9 H 2.169217 2.554340 2.405844 0.000000 10 C 1.560002 2.171886 2.169217 1.085348 0.000000 11 H 2.171886 3.055085 2.554341 1.752332 1.084207 12 C 2.525962 2.686034 3.443889 2.135562 1.507912 13 H 2.990992 2.760730 3.875357 2.441874 2.199202 14 C 3.408575 3.687514 4.374769 3.292447 2.502022 15 H 4.307681 4.402726 5.323504 4.179886 3.483900 16 H 3.600267 4.132241 4.469145 3.662565 2.757883 11 12 13 14 15 11 H 0.000000 12 C 2.142570 0.000000 13 H 3.058188 1.076760 0.000000 14 C 2.668850 1.315894 2.072629 0.000000 15 H 3.733165 2.092085 2.416946 1.073615 0.000000 16 H 2.506618 2.091122 3.041022 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389906 2.7878565 2.0168793 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6404939532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.689823712 A.U. after 9 cycles Convg = 0.9683D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.96D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 4.00D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.60D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034131 0.000439677 0.000007211 2 1 0.000007621 -0.000030081 -0.000044541 3 6 -0.000779924 0.001574095 0.000562042 4 1 -0.000123324 0.000140912 0.000062791 5 1 -0.000076734 0.000207346 0.000107280 6 6 0.000388463 0.000074505 -0.000345619 7 1 0.000083382 -0.000029569 0.000000941 8 1 0.000048826 0.000009354 -0.000093264 9 1 0.000049084 0.000007785 0.000093260 10 6 0.000390601 0.000061831 0.000345610 11 1 0.000068374 0.000056126 -0.000000932 12 6 0.000181332 -0.000402058 -0.000007197 13 1 -0.000003067 0.000030850 0.000044516 14 6 -0.000198896 -0.001745309 -0.000562053 15 1 -0.000068135 -0.000174415 -0.000062792 16 1 -0.000001734 -0.000221048 -0.000107252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745309 RMS 0.000407917 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000045( 1) 3 C 1 -0.001210( 2) 2 -0.000109( 16) 4 H 3 -0.000031( 3) 1 -0.000286( 17) 2 -0.000240( 30) 0 5 H 3 -0.000058( 4) 1 -0.000210( 18) 2 -0.000283( 31) 0 6 C 1 0.000248( 5) 3 0.002443( 19) 5 0.000666( 32) 0 7 H 6 -0.000016( 6) 1 -0.000123( 20) 3 0.000111( 33) 0 8 H 6 -0.000089( 7) 1 0.000102( 21) 3 0.000045( 34) 0 9 H 6 -0.000047( 8) 1 -0.000341( 22) 3 0.000220( 35) 0 10 C 6 0.002446( 9) 1 0.009873( 23) 3 0.004515( 36) 0 11 H 10 -0.000016( 10) 6 -0.000084( 24) 1 -0.000154( 37) 0 12 C 10 0.000248( 11) 6 0.009737( 25) 1 -0.002004( 38) 0 13 H 12 -0.000045( 12) 10 -0.000006( 26) 6 0.000055( 39) 0 14 C 12 -0.001209( 13) 10 0.002446( 27) 6 0.004366( 40) 0 15 H 14 -0.000031( 14) 12 -0.000286( 28) 10 -0.000240( 41) 0 16 H 14 -0.000058( 15) 12 -0.000210( 29) 10 0.000383( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009872623 RMS 0.002478650 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 = 8.79873 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229724 1.305163 0.814717 2 1 0 -0.378889 1.272281 1.880653 3 6 0 0.826534 1.916455 0.322690 4 1 0 1.549840 2.395860 0.954819 5 1 0 1.015199 1.957660 -0.733733 6 6 0 -1.258277 0.571383 -0.008254 7 1 0 -1.244518 0.924091 -1.033410 8 1 0 -2.249590 0.758289 0.392360 9 1 0 -1.858298 -1.477249 -0.392492 10 6 0 -0.989417 -0.964770 0.008182 11 1 0 -0.856747 -1.291850 1.033342 12 6 0 0.227265 -1.305586 -0.814718 13 1 0 0.075869 -1.325291 -1.880664 14 6 0 1.428318 -1.521822 -0.322617 15 1 0 2.271492 -1.727060 -0.954696 16 1 0 1.619694 -1.496530 0.733820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091912 2.416526 1.073587 0.000000 5 H 2.091240 3.041092 1.073928 1.824574 0.000000 6 C 1.507858 2.198306 2.503034 3.484501 2.759851 7 H 2.142568 3.059789 2.667030 3.731970 2.502877 8 H 2.134787 2.445143 3.287665 4.175365 3.655876 9 H 3.442590 3.862092 4.386005 5.332131 4.491329 10 C 2.525911 2.980484 3.420241 4.317150 3.620708 11 H 2.680565 2.742453 3.692111 4.404206 4.145607 12 C 3.111255 3.778603 3.469059 4.310588 3.358002 13 H 3.778592 4.593657 3.990888 4.905051 3.602161 14 C 3.469074 3.990915 3.549692 4.122480 3.527957 15 H 4.310601 4.905075 4.122477 4.600597 3.899264 16 H 3.358031 3.602204 3.527973 3.899284 3.801389 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 H 2.168999 2.560065 2.401402 0.000000 10 C 1.559589 2.172046 2.168999 1.085416 0.000000 11 H 2.172046 3.054869 2.560066 1.752278 1.084222 12 C 2.525911 2.680565 3.442590 2.134786 1.507858 13 H 2.980475 2.742440 3.862085 2.445147 2.198306 14 C 3.420251 3.692122 4.386012 3.287661 2.503034 15 H 4.317158 4.404216 5.332138 4.175361 3.484501 16 H 3.620725 4.145626 4.491342 3.655869 2.759852 11 12 13 14 15 11 H 0.000000 12 C 2.142567 0.000000 13 H 3.059791 1.076824 0.000000 14 C 2.667027 1.315846 2.072500 0.000000 15 H 3.731967 2.091912 2.416526 1.073587 0.000000 16 H 2.502872 2.091240 3.041092 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737186 2.7397077 1.9990731 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2972351111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690088277 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-01 1.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 6.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-10 3.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113475 0.000365531 -0.000000505 2 1 0.000026622 -0.000027068 -0.000051119 3 6 -0.000719521 0.001297862 0.000419925 4 1 -0.000102205 0.000116254 0.000046028 5 1 -0.000084321 0.000173651 0.000102201 6 6 0.000319462 0.000061188 -0.000232425 7 1 0.000060983 -0.000018908 0.000003761 8 1 0.000040104 0.000005344 -0.000064102 9 1 0.000039522 0.000008595 0.000064099 10 6 0.000321197 0.000050928 0.000232418 11 1 0.000050930 0.000038492 -0.000003754 12 6 0.000230784 -0.000305346 0.000000520 13 1 0.000015828 0.000034477 0.000051093 14 6 -0.000235900 -0.001465008 -0.000419938 15 1 -0.000056646 -0.000144051 -0.000046029 16 1 -0.000020313 -0.000191941 -0.000102171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465008 RMS 0.000339873 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000051( 1) 3 C 1 -0.001067( 2) 2 -0.000102( 16) 4 H 3 -0.000029( 3) 1 -0.000227( 17) 2 -0.000201( 30) 0 5 H 3 -0.000061( 4) 1 -0.000216( 18) 2 -0.000089( 31) 0 6 C 1 0.000186( 5) 3 0.001746( 19) 5 0.000410( 32) 0 7 H 6 -0.000014( 6) 1 -0.000092( 20) 3 0.000076( 33) 0 8 H 6 -0.000067( 7) 1 0.000065( 21) 3 0.000027( 34) 0 9 H 6 -0.000037( 8) 1 -0.000253( 22) 3 0.000139( 35) 0 10 C 6 0.002025( 9) 1 0.008134( 23) 3 0.003755( 36) 0 11 H 10 -0.000014( 10) 6 -0.000055( 24) 1 -0.000113( 37) 0 12 C 10 0.000185( 11) 6 0.007982( 25) 1 -0.001227( 38) 0 13 H 12 -0.000051( 12) 10 0.000032( 26) 6 0.000062( 39) 0 14 C 12 -0.001066( 13) 10 0.001786( 27) 6 0.003694( 40) 0 15 H 14 -0.000029( 14) 12 -0.000227( 28) 10 -0.000201( 41) 0 16 H 14 -0.000061( 15) 12 -0.000216( 29) 10 0.000321( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008134470 RMS 0.002026737 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 = 9.11295 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230202 1.309555 0.815888 2 1 0 -0.376636 1.262781 1.881752 3 6 0 0.815901 1.941834 0.328817 4 1 0 1.533363 2.424470 0.965084 5 1 0 1.001708 1.998131 -0.727521 6 6 0 -1.252370 0.572169 -0.011708 7 1 0 -1.232296 0.922066 -1.037742 8 1 0 -2.246231 0.760356 0.382129 9 1 0 -1.854438 -1.478052 -0.382262 10 6 0 -0.983596 -0.963503 0.011635 11 1 0 -0.845941 -1.285795 1.037675 12 6 0 0.228306 -1.309880 -0.815888 13 1 0 0.074761 -1.315596 -1.881763 14 6 0 1.426936 -1.549302 -0.328744 15 1 0 2.265711 -1.759564 -0.964961 16 1 0 1.620750 -1.539172 0.727606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091759 2.416174 1.073557 0.000000 5 H 2.091375 3.041197 1.074031 1.824645 0.000000 6 C 1.507806 2.197509 2.503933 3.485032 2.761634 7 H 2.142495 3.061322 2.665055 3.730603 2.498986 8 H 2.134043 2.448814 3.282588 4.170664 3.648632 9 H 3.441578 3.849912 4.396812 5.340619 4.512275 10 C 2.526107 2.970199 3.432167 4.326951 3.641300 11 H 2.676596 2.725428 3.698890 4.408222 4.160997 12 C 3.119994 3.776481 3.497036 4.338249 3.398368 13 H 3.776472 4.584303 4.005846 4.921397 3.629366 14 C 3.497048 4.005868 3.604688 4.180452 3.595014 15 H 4.338259 4.921417 4.180450 4.665570 3.971695 16 H 3.398391 3.629400 3.595027 3.971711 3.874677 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085487 1.752212 0.000000 9 H 2.168687 2.564621 2.397554 0.000000 10 C 1.559190 2.172192 2.168687 1.085487 0.000000 11 H 2.172192 3.054714 2.564622 1.752212 1.084241 12 C 2.526107 2.676595 3.441578 2.134043 1.507806 13 H 2.970191 2.725417 3.849907 2.448817 2.197509 14 C 3.432175 3.698899 4.396818 3.282584 2.503933 15 H 4.326958 4.408230 5.340624 4.170661 3.485032 16 H 3.641313 4.161012 4.512286 3.648627 2.761635 11 12 13 14 15 11 H 0.000000 12 C 2.142495 0.000000 13 H 3.061323 1.076892 0.000000 14 C 2.665053 1.315806 2.072405 0.000000 15 H 3.730601 2.091759 2.416174 1.073557 0.000000 16 H 2.498982 2.091375 3.041197 1.074031 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): 5.0096999 2.6927921 1.9816823 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9631874586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690306945 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 6.83D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 3.80D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189523 0.000302886 -0.000008414 2 1 0.000045529 -0.000023652 -0.000063878 3 6 -0.000670946 0.001053252 0.000297677 4 1 -0.000081720 0.000095950 0.000033017 5 1 -0.000093251 0.000143049 0.000105354 6 6 0.000256954 0.000048557 -0.000138288 7 1 0.000041487 -0.000009866 0.000003715 8 1 0.000030154 0.000002876 -0.000038649 9 1 0.000029330 0.000007537 0.000038647 10 6 0.000258131 0.000041582 0.000138283 11 1 0.000035665 0.000023367 -0.000003711 12 6 0.000281042 -0.000220573 0.000008429 13 1 0.000034770 0.000037691 0.000063850 14 6 -0.000273291 -0.001218461 -0.000297694 15 1 -0.000044275 -0.000117997 -0.000033018 16 1 -0.000039103 -0.000166197 -0.000105322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218461 RMS 0.000283683 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000064( 1) 3 C 1 -0.000952( 2) 2 -0.000106( 16) 4 H 3 -0.000024( 3) 1 -0.000176( 17) 2 -0.000167( 30) 0 5 H 3 -0.000071( 4) 1 -0.000226( 18) 2 0.000056( 31) 0 6 C 1 0.000136( 5) 3 0.001145( 19) 5 0.000212( 32) 0 7 H 6 -0.000010( 6) 1 -0.000066( 20) 3 0.000046( 33) 0 8 H 6 -0.000046( 7) 1 0.000034( 21) 3 0.000014( 34) 0 9 H 6 -0.000026( 8) 1 -0.000171( 22) 3 0.000074( 35) 0 10 C 6 0.001655( 9) 1 0.006592( 23) 3 0.003099( 36) 0 11 H 10 -0.000010( 10) 6 -0.000031( 24) 1 -0.000078( 37) 0 12 C 10 0.000136( 11) 6 0.006443( 25) 1 -0.000562( 38) 0 13 H 12 -0.000064( 12) 10 0.000071( 26) 6 0.000068( 39) 0 14 C 12 -0.000951( 13) 10 0.001223( 27) 6 0.003096( 40) 0 15 H 14 -0.000024( 14) 12 -0.000176( 28) 10 -0.000167( 41) 0 16 H 14 -0.000071( 15) 12 -0.000226( 29) 10 0.000268( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006591757 RMS 0.001635163 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42710 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229513 1.313138 0.817117 2 1 0 -0.370468 1.251071 1.883014 3 6 0 0.804611 1.967393 0.333583 4 1 0 1.517489 2.452709 0.972907 5 1 0 0.984744 2.040198 -0.722838 6 6 0 -1.246774 0.572904 -0.013887 7 1 0 -1.222429 0.921290 -1.040371 8 1 0 -2.242441 0.761683 0.375294 9 1 0 -1.850424 -1.478013 -0.375428 10 6 0 -0.978084 -0.962295 0.013814 11 1 0 -0.836926 -1.281715 1.040303 12 6 0 0.230171 -1.313019 -0.817117 13 1 0 0.076585 -1.302492 -1.883024 14 6 0 1.424998 -1.577174 -0.333511 15 1 0 2.260372 -1.791516 -0.972784 16 1 0 1.619082 -1.584495 0.722924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091628 2.415907 1.073527 0.000000 5 H 2.091530 3.041346 1.074139 1.824701 0.000000 6 C 1.507758 2.196828 2.504698 3.485481 2.763193 7 H 2.142355 3.062804 2.662888 3.729032 2.494874 8 H 2.133352 2.452958 3.277194 4.165787 3.640772 9 H 3.440936 3.839105 4.407122 5.348964 4.531741 10 C 2.526510 2.960084 3.444318 4.337049 3.662010 11 H 2.674327 2.709751 3.708207 4.415171 4.178787 12 C 3.127096 3.771741 3.523520 4.363723 3.438362 13 H 3.771734 4.572043 4.016904 4.932958 3.652993 14 C 3.523529 4.016921 3.659761 4.237363 3.664804 15 H 4.363731 4.932974 4.237361 4.727688 4.046200 16 H 3.438380 3.653020 3.664813 4.046212 3.953608 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 H 2.168263 2.567719 2.394472 0.000000 10 C 1.558782 2.172304 2.168264 1.085565 0.000000 11 H 2.172304 3.054676 2.567719 1.752143 1.084267 12 C 2.526510 2.674327 3.440936 2.133351 1.507758 13 H 2.960078 2.709743 3.839101 2.452960 2.196828 14 C 3.444324 3.708213 4.407127 3.277191 2.504699 15 H 4.337054 4.415177 5.348968 4.165785 3.485481 16 H 3.662021 4.178798 4.531750 3.640767 2.763194 11 12 13 14 15 11 H 0.000000 12 C 2.142355 0.000000 13 H 3.062805 1.076967 0.000000 14 C 2.662886 1.315775 2.072356 0.000000 15 H 3.729031 2.091628 2.415907 1.073527 0.000000 16 H 2.494871 2.091530 3.041346 1.074139 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464912 2.6476450 1.9649574 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6429173796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690488058 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.37D-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= 5.64D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 6.71D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 3.70D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260055 0.000254943 -0.000015978 2 1 0.000064053 -0.000018851 -0.000085767 3 6 -0.000634431 0.000840811 0.000196846 4 1 -0.000062567 0.000079944 0.000023168 5 1 -0.000103530 0.000114804 0.000119928 6 6 0.000201801 0.000036775 -0.000064403 7 1 0.000025361 -0.000002917 0.000002678 8 1 0.000020566 0.000001353 -0.000017921 9 1 0.000019798 0.000005713 0.000017919 10 6 0.000202268 0.000033936 0.000064400 11 1 0.000022860 0.000011355 -0.000002675 12 6 0.000331106 -0.000151507 0.000015996 13 1 0.000053822 0.000039472 0.000085738 14 6 -0.000311102 -0.001006266 -0.000196866 15 1 -0.000031696 -0.000096439 -0.000023169 16 1 -0.000058363 -0.000143128 -0.000119895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006266 RMS 0.000240622 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000086( 1) 3 C 1 -0.000866( 2) 2 -0.000123( 16) 4 H 3 -0.000018( 3) 1 -0.000133( 17) 2 -0.000140( 30) 0 5 H 3 -0.000092( 4) 1 -0.000239( 18) 2 0.000143( 31) 0 6 C 1 0.000098( 5) 3 0.000650( 19) 5 0.000081( 32) 0 7 H 6 -0.000006( 6) 1 -0.000043( 20) 3 0.000023( 33) 0 8 H 6 -0.000027( 7) 1 0.000009( 21) 3 0.000004( 34) 0 9 H 6 -0.000015( 8) 1 -0.000101( 22) 3 0.000023( 35) 0 10 C 6 0.001340( 9) 1 0.005260( 23) 3 0.002555( 36) 0 11 H 10 -0.000006( 10) 6 -0.000013( 24) 1 -0.000049( 37) 0 12 C 10 0.000098( 11) 6 0.005136( 25) 1 -0.000022( 38) 0 13 H 12 -0.000086( 12) 10 0.000109( 26) 6 0.000071( 39) 0 14 C 12 -0.000866( 13) 10 0.000765( 27) 6 0.002571( 40) 0 15 H 14 -0.000018( 14) 12 -0.000133( 28) 10 -0.000140( 41) 0 16 H 14 -0.000092( 15) 12 -0.000239( 29) 10 0.000224( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005259914 RMS 0.001307924 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 = 9.74116 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227482 1.315712 0.818328 2 1 0 -0.359852 1.236861 1.884299 3 6 0 0.792739 1.992847 0.336826 4 1 0 1.502560 2.480149 0.977989 5 1 0 0.964026 2.083635 -0.719792 6 6 0 -1.241644 0.573567 -0.014676 7 1 0 -1.215357 0.921840 -1.041190 8 1 0 -2.238281 0.762261 0.372299 9 1 0 -1.846316 -1.477144 -0.372433 10 6 0 -0.973034 -0.961176 0.014604 11 1 0 -0.830090 -1.279830 1.041123 12 6 0 0.232955 -1.314751 -0.818328 13 1 0 0.081742 -1.285524 -1.884308 14 6 0 1.422477 -1.605146 -0.336754 15 1 0 2.255650 -1.822394 -0.977866 16 1 0 1.614348 -1.632383 0.719876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415728 1.073499 0.000000 5 H 2.091700 3.041540 1.074255 1.824747 0.000000 6 C 1.507713 2.196274 2.505319 3.485842 2.764502 7 H 2.142158 3.064247 2.660533 3.727263 2.490537 8 H 2.132736 2.457617 3.271496 4.160756 3.632281 9 H 3.440724 3.829913 4.416842 5.357125 4.549487 10 C 2.527062 2.950105 3.456593 4.347344 3.682719 11 H 2.673876 2.695515 3.720218 4.425233 4.199116 12 C 3.132089 3.763819 3.547949 4.386334 3.477529 13 H 3.763814 4.556295 4.023266 4.938802 3.672296 14 C 3.547956 4.023279 3.714274 4.292389 3.736844 15 H 4.386340 4.938814 4.292387 4.785854 4.122131 16 H 3.477542 3.672316 3.736851 4.122140 4.037865 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 H 2.167726 2.569137 2.392321 0.000000 10 C 1.558347 2.172365 2.167726 1.085653 0.000000 11 H 2.172365 3.054801 2.569138 1.752082 1.084304 12 C 2.527062 2.673876 3.440724 2.132736 1.507713 13 H 2.950101 2.695509 3.829910 2.457619 2.196274 14 C 3.456597 3.720223 4.416846 3.271493 2.505319 15 H 4.347348 4.425237 5.357127 4.160754 3.485842 16 H 3.682726 4.199124 4.549493 3.632277 2.764503 11 12 13 14 15 11 H 0.000000 12 C 2.142158 0.000000 13 H 3.064248 1.077048 0.000000 14 C 2.660532 1.315753 2.072354 0.000000 15 H 3.727262 2.091519 2.415728 1.073499 0.000000 16 H 2.490536 2.091700 3.041540 1.074255 1.824747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835348 2.6049003 1.9491752 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3419135935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690639964 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.34D+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= 5.26D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-10 3.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.58D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320845 0.000222972 -0.000021936 2 1 0.000081142 -0.000011955 -0.000117727 3 6 -0.000607743 0.000662214 0.000117549 4 1 -0.000045912 0.000067757 0.000015176 5 1 -0.000114286 0.000088360 0.000146755 6 6 0.000154497 0.000026389 -0.000010268 7 1 0.000012938 0.000001628 0.000003060 8 1 0.000013485 -0.000000004 -0.000002785 9 1 0.000012680 0.000004584 0.000002784 10 6 0.000154258 0.000027642 0.000010267 11 1 0.000012719 0.000002862 -0.000003059 12 6 0.000377433 -0.000100775 0.000021957 13 1 0.000072236 0.000038794 0.000117698 14 6 -0.000346662 -0.000829235 -0.000117573 15 1 -0.000020171 -0.000079320 -0.000015177 16 1 -0.000077459 -0.000121913 -0.000146723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829235 RMS 0.000211120 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000118( 1) 3 C 1 -0.000809( 2) 2 -0.000151( 16) 4 H 3 -0.000012( 3) 1 -0.000098( 17) 2 -0.000119( 30) 0 5 H 3 -0.000125( 4) 1 -0.000254( 18) 2 0.000170( 31) 0 6 C 1 0.000071( 5) 3 0.000264( 19) 5 0.000017( 32) 0 7 H 6 -0.000004( 6) 1 -0.000025( 20) 3 0.000006( 33) 0 8 H 6 -0.000013( 7) 1 -0.000008( 21) 3 -0.000003( 34) 0 9 H 6 -0.000008( 8) 1 -0.000049( 22) 3 -0.000014( 35) 0 10 C 6 0.001084( 9) 1 0.004156( 23) 3 0.002125( 36) 0 11 H 10 -0.000004( 10) 6 0.000000( 24) 1 -0.000026( 37) 0 12 C 10 0.000071( 11) 6 0.004072( 25) 1 0.000386( 38) 0 13 H 12 -0.000118( 12) 10 0.000147( 26) 6 0.000070( 39) 0 14 C 12 -0.000809( 13) 10 0.000413( 27) 6 0.002116( 40) 0 15 H 14 -0.000012( 14) 12 -0.000098( 28) 10 -0.000119( 41) 0 16 H 14 -0.000125( 15) 12 -0.000254( 29) 10 0.000187( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004156142 RMS 0.001047489 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 = 10.05516 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224073 1.317197 0.819423 2 1 0 -0.344718 1.220221 1.885375 3 6 0 0.780425 2.017853 0.338562 4 1 0 1.488823 2.506391 0.980316 5 1 0 0.939669 2.127925 -0.718226 6 6 0 -1.237082 0.574137 -0.014101 7 1 0 -1.211252 0.923648 -1.040259 8 1 0 -2.233832 0.762134 0.373204 9 1 0 -1.842175 -1.475512 -0.373338 10 6 0 -0.968550 -0.960164 0.014029 11 1 0 -0.825615 -1.280137 1.040192 12 6 0 0.236665 -1.314991 -0.819423 13 1 0 0.090325 -1.264737 -1.885383 14 6 0 1.419388 -1.632847 -0.338490 15 1 0 2.251643 -1.851741 -0.980193 16 1 0 1.606482 -1.682309 0.718310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091875 3.041762 1.074372 1.824789 0.000000 6 C 1.507676 2.195848 2.505797 3.486119 2.765554 7 H 2.141920 3.065643 2.658046 3.725346 2.486051 8 H 2.132214 2.462774 3.265544 4.155620 3.623218 9 H 3.440953 3.822452 4.425882 5.365024 4.565344 10 C 2.527702 2.940269 3.468835 4.357682 3.703213 11 H 2.675208 2.682795 3.734755 4.438244 4.221747 12 C 3.134727 3.752497 3.569938 4.405669 3.515413 13 H 3.752494 4.536838 4.024620 4.938566 3.686976 14 C 3.569943 4.024630 3.767530 4.344809 3.810215 15 H 4.405674 4.938575 4.344808 4.839298 4.198529 16 H 3.515422 3.686991 3.810220 4.198535 4.126276 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 H 2.167084 2.568816 2.391187 0.000000 10 C 1.557877 2.172366 2.167084 1.085752 0.000000 11 H 2.172366 3.055104 2.568816 1.752036 1.084354 12 C 2.527702 2.675208 3.440953 2.132214 1.507676 13 H 2.940266 2.682791 3.822450 2.462776 2.195848 14 C 3.468839 3.734758 4.425885 3.265542 2.505797 15 H 4.357685 4.438247 5.365026 4.155619 3.486119 16 H 3.703219 4.221753 4.565348 3.623216 2.765555 11 12 13 14 15 11 H 0.000000 12 C 2.141920 0.000000 13 H 3.065644 1.077132 0.000000 14 C 2.658046 1.315737 2.072388 0.000000 15 H 3.725346 2.091431 2.415623 1.073474 0.000000 16 H 2.486050 2.091875 3.041762 1.074372 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203572 2.5650635 1.9345366 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0647168965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690770263 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.33D+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= 5.16D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-10 3.51D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.52D-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 0.000367160 0.000204891 -0.000025499 2 1 0.000095051 -0.000002992 -0.000156711 3 6 -0.000586589 0.000518593 0.000058476 4 1 -0.000032950 0.000058490 0.000007708 5 1 -0.000123666 0.000063673 0.000182293 6 6 0.000115173 0.000018108 0.000026252 7 1 0.000004221 0.000003793 0.000006615 8 1 0.000010611 -0.000001772 0.000006507 9 1 0.000009378 0.000005272 -0.000006508 10 6 0.000114468 0.000022078 -0.000026251 11 1 0.000005257 -0.000002134 -0.000006615 12 6 0.000414866 -0.000068027 0.000025523 13 1 0.000088362 0.000035090 0.000156686 14 6 -0.000375551 -0.000686978 -0.000058502 15 1 -0.000011127 -0.000066203 -0.000007709 16 1 -0.000094665 -0.000101882 -0.000182265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686978 RMS 0.000193551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000157( 1) 3 C 1 -0.000772( 2) 2 -0.000184( 16) 4 H 3 -0.000007( 3) 1 -0.000068( 17) 2 -0.000104( 30) 0 5 H 3 -0.000166( 4) 1 -0.000267( 18) 2 0.000146( 31) 0 6 C 1 0.000051( 5) 3 -0.000016( 19) 5 0.000012( 32) 0 7 H 6 -0.000006( 6) 1 -0.000011( 20) 3 -0.000005( 33) 0 8 H 6 -0.000006( 7) 1 -0.000020( 21) 3 -0.000010( 34) 0 9 H 6 -0.000005( 8) 1 -0.000019( 22) 3 -0.000040( 35) 0 10 C 6 0.000885( 9) 1 0.003285( 23) 3 0.001804( 36) 0 11 H 10 -0.000006( 10) 6 0.000009( 24) 1 -0.000009( 37) 0 12 C 10 0.000050( 11) 6 0.003248( 25) 1 0.000666( 38) 0 13 H 12 -0.000157( 12) 10 0.000180( 26) 6 0.000063( 39) 0 14 C 12 -0.000772( 13) 10 0.000163( 27) 6 0.001733( 40) 0 15 H 14 -0.000007( 14) 12 -0.000068( 28) 10 -0.000104( 41) 0 16 H 14 -0.000166( 15) 12 -0.000267( 29) 10 0.000158( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003284780 RMS 0.000851393 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 = 10.36911 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219407 1.317675 0.820300 2 1 0 -0.325503 1.201572 1.885965 3 6 0 0.767820 2.042151 0.339008 4 1 0 1.476325 2.531228 0.980198 5 1 0 0.912157 2.172452 -0.717734 6 6 0 -1.233095 0.574609 -0.012341 7 1 0 -1.209914 0.926507 -1.037809 8 1 0 -2.229161 0.761395 0.377607 9 1 0 -1.838033 -1.473230 -0.377741 10 6 0 -0.964641 -0.959253 0.012269 11 1 0 -0.823386 -1.282372 1.037742 12 6 0 0.241215 -1.313857 -0.820299 13 1 0 0.102063 -1.240673 -1.885972 14 6 0 1.415785 -1.659982 -0.338936 15 1 0 2.248323 -1.879347 -0.980076 16 1 0 1.595728 -1.733531 0.717817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315722 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092040 3.041983 1.074484 1.824824 0.000000 6 C 1.507648 2.195535 2.506150 3.486324 2.766368 7 H 2.141654 3.066969 2.655507 3.723354 2.481535 8 H 2.131791 2.468362 3.259405 4.150428 3.613687 9 H 3.441570 3.816632 4.434198 5.372584 4.579317 10 C 2.528377 2.930598 3.480892 4.367913 3.723285 11 H 2.678118 2.671582 3.751349 4.453710 4.246130 12 C 3.135076 3.737970 3.589442 4.421761 3.551765 13 H 3.737967 4.513855 4.021282 4.932624 3.697358 14 C 3.589446 4.021288 3.819065 4.394317 3.883900 15 H 4.421764 4.932630 4.394317 4.887927 4.274486 16 H 3.551771 3.697368 3.883903 4.274491 4.217200 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 H 2.166359 2.566898 2.391042 0.000000 10 C 1.557372 2.172306 2.166359 1.085861 0.000000 11 H 2.172306 3.055562 2.566898 1.752007 1.084414 12 C 2.528377 2.678118 3.441570 2.131791 1.507648 13 H 2.930596 2.671579 3.816631 2.468363 2.195535 14 C 3.480894 3.751352 4.434199 3.259404 2.506150 15 H 4.367915 4.453712 5.372586 4.150427 3.486324 16 H 3.723289 4.246134 4.579320 3.613685 2.766368 11 12 13 14 15 11 H 0.000000 12 C 2.141654 0.000000 13 H 3.066969 1.077209 0.000000 14 C 2.655507 1.315722 2.072440 0.000000 15 H 3.723354 2.091360 2.415571 1.073453 0.000000 16 H 2.481534 2.092040 3.041983 1.074484 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568025 2.5282811 1.9210745 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8130432426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690885076 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+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= 5.05D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 6.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-10 3.93D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.44D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396814 0.000196484 -0.000027096 2 1 0.000104237 0.000007339 -0.000196457 3 6 -0.000567107 0.000408225 0.000017224 4 1 -0.000024125 0.000051253 0.000000315 5 1 -0.000129734 0.000041118 0.000219645 6 6 0.000083817 0.000012288 0.000048644 7 1 -0.000001258 0.000004081 0.000013130 8 1 0.000011911 -0.000003974 0.000010786 9 1 0.000009853 0.000007784 -0.000010786 10 6 0.000083003 0.000016905 -0.000048643 11 1 0.000000202 -0.000004266 -0.000013130 12 6 0.000439914 -0.000050042 0.000027122 13 1 0.000100510 0.000028495 0.000196437 14 6 -0.000394720 -0.000576560 -0.000017253 15 1 -0.000005284 -0.000056399 -0.000000316 16 1 -0.000108033 -0.000082731 -0.000219623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576560 RMS 0.000184256 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000196( 1) 3 C 1 -0.000747( 2) 2 -0.000217( 16) 4 H 3 -0.000006( 3) 1 -0.000043( 17) 2 -0.000093( 30) 0 5 H 3 -0.000207( 4) 1 -0.000274( 18) 2 0.000082( 31) 0 6 C 1 0.000035( 5) 3 -0.000202( 19) 5 0.000051( 32) 0 7 H 6 -0.000012( 6) 1 -0.000002( 20) 3 -0.000013( 33) 0 8 H 6 -0.000005( 7) 1 -0.000027( 21) 3 -0.000016( 34) 0 9 H 6 -0.000006( 8) 1 -0.000011( 22) 3 -0.000056( 35) 0 10 C 6 0.000737( 9) 1 0.002626( 23) 3 0.001579( 36) 0 11 H 10 -0.000012( 10) 6 0.000014( 24) 1 0.000003( 37) 0 12 C 10 0.000035( 11) 6 0.002636( 25) 1 0.000835( 38) 0 13 H 12 -0.000196( 12) 10 0.000204( 26) 6 0.000051( 39) 0 14 C 12 -0.000747( 13) 10 -0.000001( 27) 6 0.001418( 40) 0 15 H 14 -0.000006( 14) 12 -0.000043( 28) 10 -0.000093( 41) 0 16 H 14 -0.000207( 15) 12 -0.000274( 29) 10 0.000133( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002636320 RMS 0.000710588 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68324 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213703 1.317346 0.820878 2 1 0 -0.302937 1.181484 1.885819 3 6 0 0.755022 2.065662 0.338502 4 1 0 1.464904 2.554719 0.978154 5 1 0 0.882112 2.216761 -0.717786 6 6 0 -1.229602 0.574988 -0.009664 7 1 0 -1.210867 0.930138 -1.034170 8 1 0 -2.224306 0.760170 0.384812 9 1 0 -1.833883 -1.470429 -0.384947 10 6 0 -0.961226 -0.958423 0.009592 11 1 0 -0.823049 -1.286111 1.034103 12 6 0 0.246468 -1.311610 -0.820877 13 1 0 0.116465 -1.214117 -1.885825 14 6 0 1.411732 -1.686441 -0.338430 15 1 0 2.245559 -1.905319 -0.978032 16 1 0 1.582518 -1.785409 0.717867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092187 3.042186 1.074582 1.824849 0.000000 6 C 1.507629 2.195314 2.506404 3.486471 2.766983 7 H 2.141371 3.068200 2.652991 3.721352 2.477107 8 H 2.131460 2.474305 3.253129 4.145206 3.603778 9 H 3.442483 3.812194 4.441818 5.379764 4.591600 10 C 2.529051 2.921092 3.492675 4.377943 3.742829 11 H 2.682304 2.661760 3.769423 4.470999 4.271628 12 C 3.133453 3.720695 3.606765 4.435042 3.586652 13 H 3.720693 4.487773 4.014017 4.921868 3.704249 14 C 3.606767 4.014022 3.868822 4.441132 3.957195 15 H 4.435044 4.921872 4.441132 4.932345 4.349513 16 H 3.586657 3.704255 3.957198 4.349516 4.309180 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 H 2.165577 2.563662 2.391764 0.000000 10 C 1.556838 2.172193 2.165577 1.085975 0.000000 11 H 2.172193 3.056128 2.563663 1.751987 1.084479 12 C 2.529051 2.682304 3.442483 2.131460 1.507629 13 H 2.921091 2.661758 3.812193 2.474306 2.195314 14 C 3.492677 3.769425 4.441819 3.253128 2.506404 15 H 4.377945 4.471000 5.379765 4.145205 3.486471 16 H 3.742832 4.271630 4.591602 3.603777 2.766983 11 12 13 14 15 11 H 0.000000 12 C 2.141371 0.000000 13 H 3.068200 1.077274 0.000000 14 C 2.652991 1.315710 2.072495 0.000000 15 H 3.721352 2.091303 2.415552 1.073436 0.000000 16 H 2.477107 2.092187 3.042186 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931183 2.4942861 1.9086432 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5852196000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.690988826 A.U. after 10 cycles Convg = 0.2625D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+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= 4.94D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 6.33D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-10 3.89D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.33D-08. Inverted reduced A of dimension 311 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 0.000412066 0.000194152 -0.000027958 2 1 0.000108399 0.000018297 -0.000231595 3 6 -0.000548154 0.000325437 -0.000009367 4 1 -0.000018840 0.000045503 -0.000006549 5 1 -0.000131720 0.000020871 0.000252999 6 6 0.000060052 0.000008656 0.000060888 7 1 -0.000004307 0.000003257 0.000020818 8 1 0.000015753 -0.000006205 0.000011671 9 1 0.000012710 0.000011187 -0.000011670 10 6 0.000059421 0.000012252 -0.000060886 11 1 -0.000002945 -0.000004526 -0.000020819 12 6 0.000453480 -0.000042664 0.000027986 13 1 0.000108148 0.000019603 0.000231581 14 6 -0.000405019 -0.000492261 0.000009338 15 1 -0.000002267 -0.000049196 0.000006548 16 1 -0.000116777 -0.000064363 -0.000252984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548154 RMS 0.000179463 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000232( 1) 3 C 1 -0.000728( 2) 2 -0.000245( 16) 4 H 3 -0.000006( 3) 1 -0.000024( 17) 2 -0.000085( 30) 0 5 H 3 -0.000245( 4) 1 -0.000272( 18) 2 -0.000008( 31) 0 6 C 1 0.000022( 5) 3 -0.000312( 19) 5 0.000120( 32) 0 7 H 6 -0.000019( 6) 1 0.000005( 20) 3 -0.000017( 33) 0 8 H 6 -0.000008( 7) 1 -0.000030( 21) 3 -0.000021( 34) 0 9 H 6 -0.000009( 8) 1 -0.000016( 22) 3 -0.000066( 35) 0 10 C 6 0.000631( 9) 1 0.002136( 23) 3 0.001426( 36) 0 11 H 10 -0.000019( 10) 6 0.000017( 24) 1 0.000010( 37) 0 12 C 10 0.000022( 11) 6 0.002195( 25) 1 0.000917( 38) 0 13 H 12 -0.000232( 12) 10 0.000220( 26) 6 0.000035( 39) 0 14 C 12 -0.000728( 13) 10 -0.000100( 27) 6 0.001161( 40) 0 15 H 14 -0.000006( 14) 12 -0.000024( 28) 10 -0.000085( 41) 0 16 H 14 -0.000244( 15) 12 -0.000273( 29) 10 0.000112( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002195244 RMS 0.000611546 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 = 10.99743 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207200 1.316444 0.821109 2 1 0 -0.277798 1.160528 1.884750 3 6 0 0.742082 2.088422 0.337393 4 1 0 1.454305 2.577062 0.974733 5 1 0 0.850136 2.260557 -0.717877 6 6 0 -1.226478 0.575289 -0.006348 7 1 0 -1.213552 0.934271 -1.029676 8 1 0 -2.219281 0.758583 0.394067 9 1 0 -1.829696 -1.467230 -0.394201 10 6 0 -0.958186 -0.957646 0.006276 11 1 0 -0.824171 -1.290910 1.029609 12 6 0 0.252279 -1.308553 -0.821107 13 1 0 0.132992 -1.185870 -1.884754 14 6 0 1.407292 -1.712242 -0.337322 15 1 0 2.243178 -1.929934 -0.974611 16 1 0 1.567317 -1.837460 0.717957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091258 2.415549 1.073421 0.000000 5 H 2.092316 3.042361 1.074664 1.824863 0.000000 6 C 1.507621 2.195165 2.506583 3.486576 2.767440 7 H 2.141076 3.069317 2.650557 3.719393 2.472864 8 H 2.131207 2.480535 3.246746 4.139961 3.593559 9 H 3.443590 3.808821 4.448813 5.386552 4.602462 10 C 2.529706 2.911744 3.504152 4.387731 3.761815 11 H 2.687456 2.653175 3.788429 4.489507 4.297665 12 C 3.130272 3.701216 3.622357 4.446112 3.620309 13 H 3.701215 4.459090 4.003738 4.907361 3.708605 14 C 3.622359 4.003741 3.916988 4.485736 4.029687 15 H 4.446114 4.907363 4.485736 4.973457 4.423426 16 H 3.620312 3.708609 4.029689 4.423428 4.401104 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 H 2.164760 2.559427 2.393196 0.000000 10 C 1.556287 2.172039 2.164760 1.086088 0.000000 11 H 2.172039 3.056747 2.559427 1.751971 1.084544 12 C 2.529706 2.687456 3.443590 2.131207 1.507621 13 H 2.911743 2.653174 3.808820 2.480535 2.195165 14 C 3.504152 3.788430 4.448813 3.246745 2.506583 15 H 4.387731 4.489508 5.386552 4.139960 3.486576 16 H 3.761816 4.297667 4.602463 3.593558 2.767440 11 12 13 14 15 11 H 0.000000 12 C 2.141076 0.000000 13 H 3.069317 1.077323 0.000000 14 C 2.650556 1.315700 2.072547 0.000000 15 H 3.719393 2.091258 2.415549 1.073421 0.000000 16 H 2.472864 2.092316 3.042361 1.074664 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): 5.2297645 2.4626249 1.8970192 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3778575573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691084270 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.27D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-01 1.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-03 1.90D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 6.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.76D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-15 1.32D-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 0.000416574 0.000195130 -0.000028960 2 1 0.000108140 0.000029258 -0.000259240 3 6 -0.000529467 0.000263309 -0.000024852 4 1 -0.000015994 0.000040951 -0.000012286 5 1 -0.000129824 0.000002898 0.000279185 6 6 0.000042912 0.000006580 0.000066463 7 1 -0.000005741 0.000001983 0.000027881 8 1 0.000020284 -0.000008060 0.000010733 9 1 0.000016342 0.000014470 -0.000010732 10 6 0.000042597 0.000008384 -0.000066462 11 1 -0.000004726 -0.000003815 -0.000027882 12 6 0.000458062 -0.000042050 0.000028988 13 1 0.000111627 0.000009206 0.000259232 14 6 -0.000408551 -0.000427482 0.000024822 15 1 -0.000001136 -0.000043949 0.000012285 16 1 -0.000121099 -0.000046815 -0.000279176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529467 RMS 0.000176430 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000259( 1) 3 C 1 -0.000710( 2) 2 -0.000268( 16) 4 H 3 -0.000008( 3) 1 -0.000010( 17) 2 -0.000079( 30) 0 5 H 3 -0.000274( 4) 1 -0.000264( 18) 2 -0.000113( 31) 0 6 C 1 0.000012( 5) 3 -0.000368( 19) 5 0.000206( 32) 0 7 H 6 -0.000026( 6) 1 0.000008( 20) 3 -0.000019( 33) 0 8 H 6 -0.000012( 7) 1 -0.000032( 21) 3 -0.000025( 34) 0 9 H 6 -0.000014( 8) 1 -0.000027( 22) 3 -0.000071( 35) 0 10 C 6 0.000553( 9) 1 0.001769( 23) 3 0.001326( 36) 0 11 H 10 -0.000026( 10) 6 0.000019( 24) 1 0.000014( 37) 0 12 C 10 0.000012( 11) 6 0.001879( 25) 1 0.000936( 38) 0 13 H 12 -0.000259( 12) 10 0.000227( 26) 6 0.000017( 39) 0 14 C 12 -0.000709( 13) 10 -0.000153( 27) 6 0.000948( 40) 0 15 H 14 -0.000008( 14) 12 -0.000010( 28) 10 -0.000079( 41) 0 16 H 14 -0.000274( 15) 12 -0.000264( 29) 10 0.000093( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001878577 RMS 0.000541158 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 = 11.31160 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200099 1.315182 0.820964 2 1 0 -0.250731 1.139157 1.882638 3 6 0 0.729009 2.110541 0.335972 4 1 0 1.444261 2.598518 0.970397 5 1 0 0.816685 2.303713 -0.717615 6 6 0 -1.223599 0.575530 -0.002620 7 1 0 -1.217471 0.938690 -1.024602 8 1 0 -2.214082 0.756738 0.404731 9 1 0 -1.825432 -1.463728 -0.404865 10 6 0 -0.955396 -0.956895 0.002548 11 1 0 -0.826357 -1.296398 1.024535 12 6 0 0.258529 -1.304955 -0.820962 13 1 0 0.151191 -1.156577 -1.882641 14 6 0 1.402508 -1.737486 -0.335901 15 1 0 2.241018 -1.953526 -0.970275 16 1 0 1.550512 -1.889411 0.717693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072596 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092431 3.042513 1.074731 1.824868 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767777 7 H 2.140773 3.070313 2.648242 3.717509 2.468870 8 H 2.131018 2.487007 3.240262 4.134684 3.583063 9 H 3.444808 3.806227 4.455268 5.392966 4.612180 10 C 2.530338 2.902538 3.515331 4.397277 3.780273 11 H 2.693323 2.645679 3.807954 4.508770 4.323826 12 C 3.125920 3.680011 3.636682 4.455562 3.653040 13 H 3.680010 4.428235 3.991263 4.890051 3.711304 14 C 3.636683 3.991265 3.963877 4.528696 4.101241 15 H 4.455562 4.890053 4.528696 5.012199 4.496292 16 H 3.653042 3.711306 4.101242 4.496293 4.492315 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086199 1.751951 0.000000 9 H 2.163927 2.554468 2.395196 0.000000 10 C 1.555727 2.171857 2.163927 1.086199 0.000000 11 H 2.171857 3.057377 2.554468 1.751951 1.084606 12 C 2.530338 2.693323 3.444808 2.131018 1.507623 13 H 2.902537 2.645678 3.806227 2.487007 2.195073 14 C 3.515332 3.807955 4.455268 3.240262 2.506708 15 H 4.397278 4.508771 5.392967 4.134683 3.486649 16 H 3.780274 4.323827 4.612181 3.583062 2.767777 11 12 13 14 15 11 H 0.000000 12 C 2.140773 0.000000 13 H 3.070313 1.077358 0.000000 14 C 2.648242 1.315696 2.072596 0.000000 15 H 3.717509 2.091220 2.415558 1.073407 0.000000 16 H 2.468870 2.092431 3.042512 1.074731 1.824868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672710 2.4328028 1.8859677 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1869843501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691173056 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 6.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 3.81D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.22D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-15 1.37D-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 0.000414434 0.000198303 -0.000030490 2 1 0.000104591 0.000040054 -0.000279742 3 6 -0.000511521 0.000214654 -0.000032509 4 1 -0.000014580 0.000037342 -0.000016659 5 1 -0.000124941 -0.000013303 0.000298458 6 6 0.000030904 0.000005452 0.000067862 7 1 -0.000006181 0.000000631 0.000033448 8 1 0.000024378 -0.000009371 0.000009000 9 1 0.000019747 0.000017094 -0.000008999 10 6 0.000030921 0.000005368 -0.000067861 11 1 -0.000005598 -0.000002692 -0.000033449 12 6 0.000457133 -0.000045761 0.000030518 13 1 0.000111956 -0.000002154 0.000279738 14 6 -0.000408202 -0.000375624 0.000032479 15 1 -0.000001032 -0.000040074 0.000016658 16 1 -0.000122009 -0.000029919 -0.000298454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511521 RMS 0.000173906 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000280( 1) 3 C 1 -0.000692( 2) 2 -0.000287( 16) 4 H 3 -0.000010( 3) 1 0.000000( 17) 2 -0.000075( 30) 0 5 H 3 -0.000297( 4) 1 -0.000250( 18) 2 -0.000228( 31) 0 6 C 1 0.000005( 5) 3 -0.000388( 19) 5 0.000302( 32) 0 7 H 6 -0.000032( 6) 1 0.000010( 20) 3 -0.000020( 33) 0 8 H 6 -0.000016( 7) 1 -0.000032( 21) 3 -0.000028( 34) 0 9 H 6 -0.000017( 8) 1 -0.000040( 22) 3 -0.000073( 35) 0 10 C 6 0.000496( 9) 1 0.001480( 23) 3 0.001258( 36) 0 11 H 10 -0.000032( 10) 6 0.000019( 24) 1 0.000017( 37) 0 12 C 10 0.000004( 11) 6 0.001645( 25) 1 0.000913( 38) 0 13 H 12 -0.000280( 12) 10 0.000228( 26) 6 -0.000004( 39) 0 14 C 12 -0.000692( 13) 10 -0.000176( 27) 6 0.000766( 40) 0 15 H 14 -0.000010( 14) 12 0.000000( 28) 10 -0.000075( 41) 0 16 H 14 -0.000296( 15) 12 -0.000250( 29) 10 0.000074( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001644544 RMS 0.000489094 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 = 11.62575 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192550 1.313725 0.820434 2 1 0 -0.222213 1.117703 1.879416 3 6 0 0.715791 2.132137 0.334449 4 1 0 1.434547 2.619326 0.965487 5 1 0 0.782078 2.346187 -0.716719 6 6 0 -1.220865 0.575727 0.001352 7 1 0 -1.222243 0.943244 -1.019150 8 1 0 -2.208699 0.754712 0.416329 9 1 0 -1.821056 -1.459994 -0.416463 10 6 0 -0.952757 -0.956151 -0.001424 11 1 0 -0.829298 -1.302302 1.019082 12 6 0 0.265134 -1.301021 -0.820431 13 1 0 0.170726 -1.126713 -1.879418 14 6 0 1.397410 -1.762287 -0.334379 15 1 0 2.238948 -1.976396 -0.965366 16 1 0 1.532387 -1.941113 0.716796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315698 2.072644 0.000000 4 H 2.091191 2.415573 1.073393 0.000000 5 H 2.092538 3.042646 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486698 2.768020 7 H 2.140466 3.071186 2.646068 3.715720 2.465160 8 H 2.130881 2.493694 3.233674 4.129359 3.572301 9 H 3.446080 3.804193 4.461263 5.399036 4.620982 10 C 2.530949 2.893463 3.526242 4.406606 3.798254 11 H 2.699724 2.639157 3.827714 4.528469 4.349829 12 C 3.120707 3.657446 3.650125 4.463872 3.685121 13 H 3.657445 4.395525 3.977236 4.870681 3.713038 14 C 3.650126 3.977237 4.009797 4.570511 4.171856 15 H 4.463873 4.870682 4.570510 5.049348 4.568262 16 H 3.685122 3.713040 4.171856 4.568263 4.582453 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 H 2.163090 2.548993 2.397652 0.000000 10 C 1.555166 2.171656 2.163090 1.086305 0.000000 11 H 2.171656 3.057986 2.548993 1.751925 1.084664 12 C 2.530949 2.699724 3.446080 2.130881 1.507636 13 H 2.893462 2.639157 3.804192 2.493694 2.195032 14 C 3.526243 3.827714 4.461263 3.233673 2.506791 15 H 4.406606 4.528470 5.399037 4.129359 3.486698 16 H 3.798255 4.349829 4.620982 3.572301 2.768020 11 12 13 14 15 11 H 0.000000 12 C 2.140466 0.000000 13 H 3.071186 1.077380 0.000000 14 C 2.646068 1.315698 2.072644 0.000000 15 H 3.715719 2.091191 2.415573 1.073393 0.000000 16 H 2.465160 2.092538 3.042646 1.074787 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061204 2.4043998 1.8752916 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0090933642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691256041 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-03 1.88D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 6.93D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.83D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-15 1.43D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408212 0.000203083 -0.000032453 2 1 0.000098695 0.000050694 -0.000294534 3 6 -0.000494054 0.000173692 -0.000034960 4 1 -0.000013909 0.000034384 -0.000019770 5 1 -0.000117875 -0.000028310 0.000312201 6 6 0.000022472 0.000004852 0.000066589 7 1 -0.000006012 -0.000000661 0.000037429 8 1 0.000027637 -0.000010160 0.000006965 9 1 0.000022544 0.000018943 -0.000006963 10 6 0.000022788 0.000003069 -0.000066587 11 1 -0.000005877 -0.000001419 -0.000037430 12 6 0.000452910 -0.000052369 0.000032482 13 1 0.000110024 -0.000014163 0.000294533 14 6 -0.000405690 -0.000331166 0.000034930 15 1 -0.000001406 -0.000037064 0.000019769 16 1 -0.000120461 -0.000013404 -0.000312200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494054 RMS 0.000171356 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000295( 1) 3 C 1 -0.000673( 2) 2 -0.000302( 16) 4 H 3 -0.000012( 3) 1 0.000007( 17) 2 -0.000071( 30) 0 5 H 3 -0.000313( 4) 1 -0.000232( 18) 2 -0.000350( 31) 0 6 C 1 -0.000002( 5) 3 -0.000386( 19) 5 0.000405( 32) 0 7 H 6 -0.000036( 6) 1 0.000011( 20) 3 -0.000019( 33) 0 8 H 6 -0.000020( 7) 1 -0.000031( 21) 3 -0.000030( 34) 0 9 H 6 -0.000020( 8) 1 -0.000051( 22) 3 -0.000072( 35) 0 10 C 6 0.000450( 9) 1 0.001236( 23) 3 0.001209( 36) 0 11 H 10 -0.000036( 10) 6 0.000018( 24) 1 0.000017( 37) 0 12 C 10 -0.000002( 11) 6 0.001460( 25) 1 0.000861( 38) 0 13 H 12 -0.000295( 12) 10 0.000224( 26) 6 -0.000025( 39) 0 14 C 12 -0.000673( 13) 10 -0.000181( 27) 6 0.000601( 40) 0 15 H 14 -0.000012( 14) 12 0.000007( 28) 10 -0.000071( 41) 0 16 H 14 -0.000313( 15) 12 -0.000232( 29) 10 0.000056( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001460277 RMS 0.000448475 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 = 11.94008 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184655 1.312196 0.819515 2 1 0 -0.192563 1.096389 1.875043 3 6 0 0.702403 2.153321 0.332970 4 1 0 1.424989 2.639687 0.960237 5 1 0 0.746506 2.387993 -0.715004 6 6 0 -1.218196 0.575893 0.005457 7 1 0 -1.227597 0.947833 -1.013457 8 1 0 -2.203118 0.752560 0.428536 9 1 0 -1.816537 -1.456075 -0.428669 10 6 0 -0.950191 -0.955401 -0.005528 11 1 0 -0.832775 -1.308437 1.013389 12 6 0 0.272040 -1.296902 -0.819512 13 1 0 0.191375 -1.096596 -1.875043 14 6 0 1.392013 -1.786760 -0.332901 15 1 0 2.236873 -1.998793 -0.960116 16 1 0 1.513129 -1.992515 0.715079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074833 1.824862 0.000000 6 C 1.507661 2.195038 2.506840 3.486729 2.768181 7 H 2.140157 3.071937 2.644044 3.714034 2.461751 8 H 2.130786 2.500586 3.226967 4.123968 3.561265 9 H 3.447365 3.802559 4.466867 5.404796 4.629043 10 C 2.531548 2.884509 3.536920 4.415749 3.815812 11 H 2.706540 2.633535 3.847533 4.548406 4.375507 12 C 3.114863 3.633775 3.662986 4.471412 3.716785 13 H 3.633775 4.361163 3.962126 4.849787 3.714327 14 C 3.662986 3.962126 4.055020 4.611586 4.241608 15 H 4.471413 4.849787 4.611586 5.085510 4.639522 16 H 3.716786 3.714328 4.241609 4.639523 4.671371 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086406 1.751889 0.000000 9 H 2.162260 2.543148 2.400482 0.000000 10 C 1.554609 2.171445 2.162260 1.086406 0.000000 11 H 2.171445 3.058552 2.543148 1.751889 1.084718 12 C 2.531548 2.706540 3.447365 2.130786 1.507661 13 H 2.884509 2.633534 3.802559 2.500586 2.195038 14 C 3.536920 3.847533 4.466867 3.226967 2.506840 15 H 4.415749 4.548407 5.404796 4.123968 3.486729 16 H 3.815812 4.375507 4.629043 3.561264 2.768181 11 12 13 14 15 11 H 0.000000 12 C 2.140157 0.000000 13 H 3.071937 1.077393 0.000000 14 C 2.644044 1.315709 2.072694 0.000000 15 H 3.714034 2.091169 2.415598 1.073380 0.000000 16 H 2.461751 2.092642 3.042769 1.074833 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): 5.3467348 2.3770824 1.8648358 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8413165952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691333538 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D+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= 4.45D-01 1.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-05 9.82D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 7.35D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-10 3.80D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-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 0.000399395 0.000209390 -0.000034542 2 1 0.000091095 0.000061367 -0.000305388 3 6 -0.000476503 0.000135883 -0.000034066 4 1 -0.000013572 0.000031787 -0.000021863 5 1 -0.000109191 -0.000042772 0.000322184 6 6 0.000016280 0.000004537 0.000063414 7 1 -0.000005439 -0.000001883 0.000040088 8 1 0.000030064 -0.000010526 0.000004779 9 1 0.000024702 0.000020111 -0.000004778 10 6 0.000016857 0.000001262 -0.000063413 11 1 -0.000005753 -0.000000076 -0.000040089 12 6 0.000446762 -0.000061295 0.000034570 13 1 0.000106502 -0.000026784 0.000305390 14 6 -0.000402025 -0.000289643 0.000034037 15 1 -0.000001971 -0.000034507 0.000021862 16 1 -0.000117205 0.000003148 -0.000322186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476503 RMS 0.000168667 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000305( 1) 3 C 1 -0.000654( 2) 2 -0.000315( 16) 4 H 3 -0.000014( 3) 1 0.000011( 17) 2 -0.000068( 30) 0 5 H 3 -0.000326( 4) 1 -0.000211( 18) 2 -0.000478( 31) 0 6 C 1 -0.000007( 5) 3 -0.000368( 19) 5 0.000515( 32) 0 7 H 6 -0.000039( 6) 1 0.000011( 20) 3 -0.000018( 33) 0 8 H 6 -0.000023( 7) 1 -0.000030( 21) 3 -0.000030( 34) 0 9 H 6 -0.000022( 8) 1 -0.000062( 22) 3 -0.000070( 35) 0 10 C 6 0.000410( 9) 1 0.001013( 23) 3 0.001167( 36) 0 11 H 10 -0.000039( 10) 6 0.000017( 24) 1 0.000017( 37) 0 12 C 10 -0.000007( 11) 6 0.001301( 25) 1 0.000786( 38) 0 13 H 12 -0.000305( 12) 10 0.000217( 26) 6 -0.000048( 39) 0 14 C 12 -0.000654( 13) 10 -0.000174( 27) 6 0.000441( 40) 0 15 H 14 -0.000014( 14) 12 0.000011( 28) 10 -0.000068( 41) 0 16 H 14 -0.000326( 15) 12 -0.000211( 29) 10 0.000037( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001301204 RMS 0.000415212 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 = 0.31452 NET REACTION COORDINATE UP TO THIS POINT = 12.25459 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176491 1.310685 0.818208 2 1 0 -0.162024 1.075393 1.869499 3 6 0 0.688833 2.174168 0.331637 4 1 0 1.415460 2.659746 0.954811 5 1 0 0.710122 2.429120 -0.712346 6 6 0 -1.215537 0.576038 0.009612 7 1 0 -1.233335 0.952387 -1.007621 8 1 0 -2.197330 0.750325 0.441115 9 1 0 -1.811852 -1.452007 -0.441248 10 6 0 -0.947640 -0.954635 -0.009684 11 1 0 -0.836625 -1.314668 1.007553 12 6 0 0.279206 -1.292708 -0.818205 13 1 0 0.212967 -1.066477 -1.869497 14 6 0 1.386329 -1.810977 -0.331568 15 1 0 2.234722 -2.020896 -0.954690 16 1 0 1.492876 -2.043555 0.712418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315728 2.072748 0.000000 4 H 2.091155 2.415633 1.073368 0.000000 5 H 2.092743 3.042883 1.074873 1.824856 0.000000 6 C 1.507697 2.195091 2.506860 3.486744 2.768267 7 H 2.139848 3.072566 2.642175 3.712456 2.458649 8 H 2.130727 2.507673 3.220132 4.118497 3.549944 9 H 3.448638 3.801215 4.472127 5.410270 4.636485 10 C 2.532144 2.875680 3.547387 4.424730 3.832976 11 H 2.713689 2.628770 3.867281 4.568439 4.400731 12 C 3.108563 3.609202 3.675481 4.478454 3.748186 13 H 3.609202 4.325311 3.946292 4.827778 3.715557 14 C 3.675481 3.946292 4.099722 4.652201 4.310530 15 H 4.478454 4.827778 4.652201 5.121112 4.710178 16 H 3.748187 3.715557 4.310530 4.710178 4.758936 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751843 0.000000 9 H 2.161442 2.537040 2.403627 0.000000 10 C 1.554060 2.171228 2.161442 1.086503 0.000000 11 H 2.171228 3.059060 2.537040 1.751843 1.084767 12 C 2.532144 2.713689 3.448638 2.130727 1.507697 13 H 2.875680 2.628770 3.801214 2.507673 2.195091 14 C 3.547387 3.867281 4.472127 3.220132 2.506860 15 H 4.424730 4.568439 5.410271 4.118497 3.486744 16 H 3.832977 4.400731 4.636485 3.549944 2.768267 11 12 13 14 15 11 H 0.000000 12 C 2.139848 0.000000 13 H 3.072566 1.077397 0.000000 14 C 2.642175 1.315728 2.072748 0.000000 15 H 3.712456 2.091155 2.415633 1.073368 0.000000 16 H 2.458649 2.092743 3.042883 1.074873 1.824856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894409 2.3506222 1.8544922 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6816142669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691405339 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D+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= 4.33D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-03 1.85D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-05 9.57D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.95D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.48D-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 0.000387886 0.000216682 -0.000036315 2 1 0.000082018 0.000072035 -0.000312902 3 6 -0.000457393 0.000098440 -0.000031033 4 1 -0.000013325 0.000029290 -0.000023123 5 1 -0.000099037 -0.000056958 0.000328971 6 6 0.000011402 0.000004378 0.000058658 7 1 -0.000004566 -0.000003046 0.000041640 8 1 0.000031710 -0.000010543 0.000002476 9 1 0.000026244 0.000020686 -0.000002475 10 6 0.000012214 -0.000000245 -0.000058657 11 1 -0.000005326 0.000001314 -0.000041641 12 6 0.000438416 -0.000072063 0.000036342 13 1 0.000101587 -0.000039900 0.000312905 14 6 -0.000396771 -0.000247935 0.000031005 15 1 -0.000002587 -0.000032075 0.000023123 16 1 -0.000112473 0.000019939 -0.000328974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457393 RMS 0.000165546 ----------------------------------------------------------------------------------------------- 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 C 1 -0.000632( 2) 2 -0.000327( 16) 4 H 3 -0.000015( 3) 1 0.000015( 17) 2 -0.000064( 30) 0 5 H 3 -0.000336( 4) 1 -0.000187( 18) 2 -0.000612( 31) 0 6 C 1 -0.000010( 5) 3 -0.000341( 19) 5 0.000629( 32) 0 7 H 6 -0.000041( 6) 1 0.000011( 20) 3 -0.000016( 33) 0 8 H 6 -0.000026( 7) 1 -0.000027( 21) 3 -0.000029( 34) 0 9 H 6 -0.000024( 8) 1 -0.000071( 22) 3 -0.000065( 35) 0 10 C 6 0.000372( 9) 1 0.000793( 23) 3 0.001125( 36) 0 11 H 10 -0.000041( 10) 6 0.000015( 24) 1 0.000016( 37) 0 12 C 10 -0.000010( 11) 6 0.001150( 25) 1 0.000694( 38) 0 13 H 12 -0.000313( 12) 10 0.000207( 26) 6 -0.000071( 39) 0 14 C 12 -0.000632( 13) 10 -0.000161( 27) 6 0.000281( 40) 0 15 H 14 -0.000015( 14) 12 0.000015( 28) 10 -0.000064( 41) 0 16 H 14 -0.000336( 15) 12 -0.000187( 29) 10 0.000018( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001150495 RMS 0.000387274 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 = 12.56886 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168129 1.309269 0.816521 2 1 0 -0.130832 1.054889 1.862787 3 6 0 0.675087 2.194706 0.330524 4 1 0 1.405876 2.679587 0.949339 5 1 0 0.673097 2.469498 -0.708662 6 6 0 -1.212848 0.576173 0.013752 7 1 0 -1.239297 0.956847 -1.001729 8 1 0 -2.191339 0.748044 0.453868 9 1 0 -1.806990 -1.447826 -0.454000 10 6 0 -0.945065 -0.953848 -0.013824 11 1 0 -0.840717 -1.320888 1.001660 12 6 0 0.286589 -1.288536 -0.816517 13 1 0 0.235340 -1.036598 -1.862783 14 6 0 1.380376 -1.834962 -0.330456 15 1 0 2.232446 -2.042813 -0.949218 16 1 0 1.471766 -2.094108 0.708733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042988 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.139541 3.073070 2.640466 3.710989 2.455861 8 H 2.130697 2.514934 3.213167 4.112943 3.538344 9 H 3.449878 3.800077 4.477078 5.415478 4.643395 10 C 2.532745 2.866996 3.557648 4.433560 3.849747 11 H 2.721098 2.624841 3.886836 4.588433 4.425367 12 C 3.101962 3.583929 3.687765 4.485203 3.779397 13 H 3.583929 4.288155 3.930051 4.805019 3.717033 14 C 3.687765 3.930051 4.143978 4.692513 4.378546 15 H 4.485203 4.805020 4.692513 5.156433 4.780208 16 H 3.779397 3.717034 4.378546 4.780208 4.844934 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086593 1.751783 0.000000 9 H 2.160641 2.530758 2.407029 0.000000 10 C 1.553523 2.171010 2.160641 1.086593 0.000000 11 H 2.171010 3.059496 2.530758 1.751783 1.084811 12 C 2.532745 2.721098 3.449878 2.130697 1.507748 13 H 2.866996 2.624841 3.800077 2.514934 2.195189 14 C 3.557649 3.886836 4.477078 3.213167 2.506849 15 H 4.433560 4.588433 5.415478 4.112943 3.486744 16 H 3.849747 4.425367 4.643395 3.538344 2.768276 11 12 13 14 15 11 H 0.000000 12 C 2.139541 0.000000 13 H 3.073070 1.077392 0.000000 14 C 2.640466 1.315753 2.072805 0.000000 15 H 3.710989 2.091149 2.415679 1.073356 0.000000 16 H 2.455861 2.092840 3.042988 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344556 2.3248815 1.8441929 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5286073330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691470764 A.U. after 10 cycles Convg = 0.2501D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D+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= 4.20D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-03 1.83D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-05 9.34D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 7.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.99D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-15 1.49D-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 0.000372806 0.000224076 -0.000037315 2 1 0.000071511 0.000082400 -0.000316696 3 6 -0.000434922 0.000059845 -0.000026616 4 1 -0.000013000 0.000026678 -0.000023622 5 1 -0.000087381 -0.000070765 0.000332137 6 6 0.000007258 0.000004297 0.000052422 7 1 -0.000003451 -0.000004141 0.000042140 8 1 0.000032547 -0.000010244 0.000000081 9 1 0.000027134 0.000020689 -0.000000079 10 6 0.000008289 -0.000001576 -0.000052421 11 1 -0.000004650 0.000002723 -0.000042140 12 6 0.000426745 -0.000084139 0.000037341 13 1 0.000095225 -0.000053217 0.000316700 14 6 -0.000388743 -0.000204003 0.000026588 15 1 -0.000003168 -0.000029508 0.000023621 16 1 -0.000106199 0.000036885 -0.000332142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434922 RMS 0.000161557 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000317( 1) 3 C 1 -0.000605( 2) 2 -0.000335( 16) 4 H 3 -0.000015( 3) 1 0.000017( 17) 2 -0.000060( 30) 0 5 H 3 -0.000342( 4) 1 -0.000160( 18) 2 -0.000746( 31) 0 6 C 1 -0.000013( 5) 3 -0.000306( 19) 5 0.000745( 32) 0 7 H 6 -0.000041( 6) 1 0.000010( 20) 3 -0.000014( 33) 0 8 H 6 -0.000028( 7) 1 -0.000024( 21) 3 -0.000028( 34) 0 9 H 6 -0.000025( 8) 1 -0.000079( 22) 3 -0.000059( 35) 0 10 C 6 0.000333( 9) 1 0.000569( 23) 3 0.001074( 36) 0 11 H 10 -0.000041( 10) 6 0.000012( 24) 1 0.000014( 37) 0 12 C 10 -0.000013( 11) 6 0.000997( 25) 1 0.000584( 38) 0 13 H 12 -0.000317( 12) 10 0.000194( 26) 6 -0.000095( 39) 0 14 C 12 -0.000605( 13) 10 -0.000142( 27) 6 0.000115( 40) 0 15 H 14 -0.000015( 14) 12 0.000017( 28) 10 -0.000060( 41) 0 16 H 14 -0.000342( 15) 12 -0.000160( 29) 10 -0.000002( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001074442 RMS 0.000363963 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 = 12.88308 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159620 1.308012 0.814462 2 1 0 -0.099146 1.034995 1.854919 3 6 0 0.661150 2.215002 0.329692 4 1 0 1.396141 2.699329 0.943926 5 1 0 0.635518 2.509144 -0.703897 6 6 0 -1.210085 0.576307 0.017827 7 1 0 -1.245349 0.961173 -0.995848 8 1 0 -2.185136 0.745747 0.466644 9 1 0 -1.801936 -1.443559 -0.466776 10 6 0 -0.942421 -0.953036 -0.017899 11 1 0 -0.844940 -1.327013 0.995778 12 6 0 0.294166 -1.284464 -0.814457 13 1 0 0.258386 -1.007125 -1.854914 14 6 0 1.374160 -1.858785 -0.329625 15 1 0 2.229995 -2.064688 -0.943806 16 1 0 1.449886 -2.144160 0.703966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092935 3.043089 1.074934 1.824839 0.000000 6 C 1.507812 2.195333 2.506811 3.486732 2.768212 7 H 2.139235 3.073451 2.638917 3.709633 2.453388 8 H 2.130689 2.522366 3.206058 4.107290 3.526447 9 H 3.451075 3.799077 4.481765 5.420452 4.649868 10 C 2.533365 2.858465 3.567733 4.442268 3.866158 11 H 2.728717 2.621719 3.906129 4.608315 4.449354 12 C 3.095195 3.558111 3.700003 4.491867 3.810540 13 H 3.558111 4.249817 3.913671 4.781819 3.719034 14 C 3.700003 3.913672 4.187938 4.732739 4.445726 15 H 4.491868 4.781819 4.732739 5.191792 4.849728 16 H 3.810540 3.719035 4.445726 4.849728 4.929353 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 H 2.159858 2.524370 2.410638 0.000000 10 C 1.553000 2.170794 2.159858 1.086679 0.000000 11 H 2.170794 3.059852 2.524370 1.751710 1.084851 12 C 2.533365 2.728717 3.451075 2.130689 1.507812 13 H 2.858465 2.621719 3.799077 2.522366 2.195333 14 C 3.567733 3.906129 4.481765 3.206058 2.506811 15 H 4.442268 4.608315 5.420452 4.107290 3.486732 16 H 3.866158 4.449354 4.649868 3.526447 2.768212 11 12 13 14 15 11 H 0.000000 12 C 2.139235 0.000000 13 H 3.073451 1.077380 0.000000 14 C 2.638917 1.315787 2.072869 0.000000 15 H 3.709633 2.091152 2.415741 1.073344 0.000000 16 H 2.453388 2.092935 3.043089 1.074934 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4820626 2.2996883 1.8338580 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3805690436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691528945 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-03 1.81D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-05 9.12D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 7.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 3.96D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.50D-08. Inverted reduced A of dimension 310 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 0.000354922 0.000232379 -0.000037279 2 1 0.000059794 0.000092809 -0.000318029 3 6 -0.000409060 0.000017502 -0.000021329 4 1 -0.000012464 0.000023793 -0.000023448 5 1 -0.000074421 -0.000084758 0.000333041 6 6 0.000003261 0.000004255 0.000044688 7 1 -0.000002124 -0.000005204 0.000041764 8 1 0.000032644 -0.000009683 -0.000002459 9 1 0.000027415 0.000020195 0.000002461 10 6 0.000004515 -0.000002894 -0.000044688 11 1 -0.000003762 0.000004174 -0.000041764 12 6 0.000412745 -0.000098023 0.000037305 13 1 0.000087740 -0.000066988 0.000318032 14 6 -0.000378800 -0.000155393 0.000021303 15 1 -0.000003644 -0.000026612 0.000023447 16 1 -0.000098762 0.000054448 -0.000333045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412745 RMS 0.000157143 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000318( 1) 3 C 1 -0.000573( 2) 2 -0.000341( 16) 4 H 3 -0.000016( 3) 1 0.000018( 17) 2 -0.000055( 30) 0 5 H 3 -0.000346( 4) 1 -0.000130( 18) 2 -0.000886( 31) 0 6 C 1 -0.000015( 5) 3 -0.000265( 19) 5 0.000863( 32) 0 7 H 6 -0.000041( 6) 1 0.000008( 20) 3 -0.000011( 33) 0 8 H 6 -0.000029( 7) 1 -0.000021( 21) 3 -0.000026( 34) 0 9 H 6 -0.000025( 8) 1 -0.000085( 22) 3 -0.000050( 35) 0 10 C 6 0.000291( 9) 1 0.000328( 23) 3 0.001012( 36) 0 11 H 10 -0.000041( 10) 6 0.000010( 24) 1 0.000012( 37) 0 12 C 10 -0.000015( 11) 6 0.000829( 25) 1 0.000458( 38) 0 13 H 12 -0.000318( 12) 10 0.000178( 26) 6 -0.000120( 39) 0 14 C 12 -0.000573( 13) 10 -0.000120( 27) 6 -0.000063( 40) 0 15 H 14 -0.000016( 14) 12 0.000018( 28) 10 -0.000055( 41) 0 16 H 14 -0.000346( 15) 12 -0.000130( 29) 10 -0.000022( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001011626 RMS 0.000346773 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 13.19726 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151022 1.306990 0.812048 2 1 0 -0.067156 1.015858 1.845930 3 6 0 0.647009 2.235111 0.329203 4 1 0 1.386159 2.719083 0.938689 5 1 0 0.597502 2.548043 -0.698005 6 6 0 -1.207207 0.576451 0.021780 7 1 0 -1.251347 0.965319 -0.990056 8 1 0 -2.178724 0.743472 0.479274 9 1 0 -1.796677 -1.439242 -0.479406 10 6 0 -0.939664 -0.952193 -0.021851 11 1 0 -0.849173 -1.332949 0.989987 12 6 0 0.301905 -1.280583 -0.812043 13 1 0 0.281974 -0.978260 -1.845923 14 6 0 1.367689 -1.882502 -0.329137 15 1 0 2.227315 -2.086658 -0.938569 16 1 0 1.427342 -2.193657 0.698072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072937 0.000000 4 H 2.091165 2.415820 1.073334 0.000000 5 H 2.093026 3.043183 1.074958 1.824829 0.000000 6 C 1.507891 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073708 2.637531 3.708394 2.451235 8 H 2.130697 2.529953 3.198793 4.101524 3.514242 9 H 3.452220 3.798149 4.486236 5.425228 4.655998 10 C 2.534019 2.850105 3.577664 4.450883 3.882231 11 H 2.736486 2.619367 3.925079 4.627992 4.472615 12 C 3.088421 3.531949 3.712363 4.498666 3.841713 13 H 3.531949 4.210483 3.897458 4.758533 3.721839 14 C 3.712364 3.897458 4.231729 4.773081 4.512092 15 H 4.498666 4.758533 4.773081 5.227503 4.918802 16 H 3.841713 3.721839 4.512092 4.918802 5.012124 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 H 2.159092 2.517948 2.414387 0.000000 10 C 1.552494 2.170581 2.159092 1.086758 0.000000 11 H 2.170581 3.060123 2.517948 1.751621 1.084887 12 C 2.534019 2.736486 3.452220 2.130697 1.507891 13 H 2.850105 2.619367 3.798149 2.529953 2.195522 14 C 3.577664 3.925079 4.486236 3.198793 2.506746 15 H 4.450883 4.627992 5.425228 4.101523 3.486709 16 H 3.882231 4.472615 4.655998 3.514242 2.768075 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 H 3.073708 1.077360 0.000000 14 C 2.637531 1.315827 2.072937 0.000000 15 H 3.708394 2.091165 2.415820 1.073334 0.000000 16 H 2.451235 2.093026 3.043183 1.074958 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325444 2.2748870 1.8234140 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2359036169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691578711 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-01 1.19D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 8.91D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-10 3.90D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-15 1.49D-08. Inverted reduced A of dimension 310 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 0.000333526 0.000241015 -0.000035956 2 1 0.000046938 0.000102877 -0.000316087 3 6 -0.000378484 -0.000029620 -0.000015541 4 1 -0.000011568 0.000020470 -0.000022535 5 1 -0.000060148 -0.000098664 0.000330849 6 6 -0.000000902 0.000004213 0.000035448 7 1 -0.000000640 -0.000006197 0.000040397 8 1 0.000031857 -0.000008855 -0.000005075 9 1 0.000026955 0.000019148 0.000005077 10 6 0.000000585 -0.000004269 -0.000035448 11 1 -0.000002704 0.000005611 -0.000040397 12 6 0.000395554 -0.000113412 0.000035980 13 1 0.000079068 -0.000080824 0.000316090 14 6 -0.000366046 -0.000100687 0.000015517 15 1 -0.000003929 -0.000023182 0.000022535 16 1 -0.000090061 0.000072374 -0.000330853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395554 RMS 0.000152155 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000316( 1) 3 C 1 -0.000535( 2) 2 -0.000345( 16) 4 H 3 -0.000015( 3) 1 0.000018( 17) 2 -0.000049( 30) 0 5 H 3 -0.000346( 4) 1 -0.000098( 18) 2 -0.001026( 31) 0 6 C 1 -0.000015( 5) 3 -0.000221( 19) 5 0.000982( 32) 0 7 H 6 -0.000040( 6) 1 0.000007( 20) 3 -0.000008( 33) 0 8 H 6 -0.000030( 7) 1 -0.000016( 21) 3 -0.000023( 34) 0 9 H 6 -0.000025( 8) 1 -0.000089( 22) 3 -0.000040( 35) 0 10 C 6 0.000243( 9) 1 0.000064( 23) 3 0.000931( 36) 0 11 H 10 -0.000040( 10) 6 0.000007( 24) 1 0.000009( 37) 0 12 C 10 -0.000015( 11) 6 0.000640( 25) 1 0.000315( 38) 0 13 H 12 -0.000316( 12) 10 0.000161( 26) 6 -0.000145( 39) 0 14 C 12 -0.000535( 13) 10 -0.000097( 27) 6 -0.000255( 40) 0 15 H 14 -0.000015( 14) 12 0.000018( 28) 10 -0.000049( 41) 0 16 H 14 -0.000346( 15) 12 -0.000098( 29) 10 -0.000044( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001025891 RMS 0.000338028 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 = 13.51150 # 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 -0.142402 1.306290 0.809301 2 1 0 -0.035077 0.997644 1.835879 3 6 0 0.632645 2.255109 0.329127 4 1 0 1.375806 2.738986 0.933773 5 1 0 0.559177 2.586195 -0.690951 6 6 0 -1.204158 0.576620 0.025542 7 1 0 -1.257113 0.969230 -0.984458 8 1 0 -2.172107 0.741267 0.491556 9 1 0 -1.791201 -1.434920 -0.491688 10 6 0 -0.936739 -0.951317 -0.025613 11 1 0 -0.853268 -1.338586 0.984389 12 6 0 0.309775 -1.276997 -0.809296 13 1 0 0.305960 -0.950235 -1.835870 14 6 0 1.360971 -1.906189 -0.329061 15 1 0 2.224338 -2.108894 -0.933654 16 1 0 1.404253 -2.242558 0.691016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.315873 2.073010 0.000000 4 H 2.091188 2.415917 1.073323 0.000000 5 H 2.093113 3.043271 1.074976 1.824817 0.000000 6 C 1.507986 2.195753 2.506658 3.486679 2.767870 7 H 2.138636 3.073838 2.636319 3.707279 2.449415 8 H 2.130708 2.537682 3.191353 4.095623 3.501712 9 H 3.453309 3.797223 4.490554 5.429858 4.661903 10 C 2.534727 2.841935 3.587474 4.459442 3.898003 11 H 2.744331 2.617717 3.943595 4.647356 4.495071 12 C 3.081832 3.505690 3.725053 4.505866 3.873042 13 H 3.505690 4.170405 3.881773 4.735593 3.725761 14 C 3.725053 3.881773 4.275521 4.813795 4.577702 15 H 4.505866 4.735593 4.813795 5.263955 4.987537 16 H 3.873042 3.725761 4.577702 4.987537 5.093215 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.086832 1.751514 0.000000 9 H 2.158341 2.511575 2.418191 0.000000 10 C 1.552005 2.170374 2.158341 1.086832 0.000000 11 H 2.170374 3.060304 2.511575 1.751514 1.084918 12 C 2.534727 2.744331 3.453309 2.130708 1.507986 13 H 2.841935 2.617717 3.797223 2.537682 2.195753 14 C 3.587474 3.943595 4.490554 3.191353 2.506658 15 H 4.459442 4.647356 5.429858 4.095623 3.486679 16 H 3.898003 4.495071 4.661903 3.501712 2.767870 11 12 13 14 15 11 H 0.000000 12 C 2.138636 0.000000 13 H 3.073838 1.077331 0.000000 14 C 2.636319 1.315873 2.073010 0.000000 15 H 3.707279 2.091188 2.415917 1.073323 0.000000 16 H 2.449415 2.093113 3.043271 1.074976 1.824817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5862533 2.2502883 1.8127718 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0926208310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691618704 A.U. after 10 cycles Convg = 0.2641D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-01 1.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-05 8.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-10 3.82D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-15 1.47D-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 0.000308666 0.000249690 -0.000033263 2 1 0.000033176 0.000112284 -0.000310368 3 6 -0.000342544 -0.000082763 -0.000009672 4 1 -0.000010139 0.000016552 -0.000020815 5 1 -0.000044714 -0.000112285 0.000325063 6 6 -0.000005584 0.000004105 0.000024905 7 1 0.000000893 -0.000007055 0.000037906 8 1 0.000030008 -0.000007758 -0.000007625 9 1 0.000025589 0.000017488 0.000007627 10 6 -0.000003857 -0.000005757 -0.000024905 11 1 -0.000001554 0.000006939 -0.000037906 12 6 0.000375119 -0.000130015 0.000033286 13 1 0.000069319 -0.000094345 0.000310370 14 6 -0.000350292 -0.000038496 0.000009649 15 1 -0.000003916 -0.000019012 0.000020815 16 1 -0.000080171 0.000090428 -0.000325066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375119 RMS 0.000146813 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000310( 1) 3 C 1 -0.000489( 2) 2 -0.000346( 16) 4 H 3 -0.000014( 3) 1 0.000018( 17) 2 -0.000041( 30) 0 5 H 3 -0.000343( 4) 1 -0.000063( 18) 2 -0.001163( 31) 0 6 C 1 -0.000014( 5) 3 -0.000176( 19) 5 0.001097( 32) 0 7 H 6 -0.000038( 6) 1 0.000005( 20) 3 -0.000004( 33) 0 8 H 6 -0.000030( 7) 1 -0.000011( 21) 3 -0.000019( 34) 0 9 H 6 -0.000024( 8) 1 -0.000090( 22) 3 -0.000029( 35) 0 10 C 6 0.000189( 9) 1 -0.000230( 23) 3 0.000826( 36) 0 11 H 10 -0.000038( 10) 6 0.000003( 24) 1 0.000006( 37) 0 12 C 10 -0.000014( 11) 6 0.000421( 25) 1 0.000159( 38) 0 13 H 12 -0.000310( 12) 10 0.000141( 26) 6 -0.000169( 39) 0 14 C 12 -0.000489( 13) 10 -0.000075( 27) 6 -0.000463( 40) 0 15 H 14 -0.000014( 14) 12 0.000018( 28) 10 -0.000041( 41) 0 16 H 14 -0.000343( 15) 12 -0.000063( 29) 10 -0.000066( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001163171 RMS 0.000341115 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.82590 # 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 -0.133852 1.306032 0.806259 2 1 0 -0.003210 0.980584 1.824874 3 6 0 0.618034 2.275093 0.329556 4 1 0 1.364916 2.759216 0.929385 5 1 0 0.520722 2.623597 -0.682706 6 6 0 -1.200866 0.576834 0.029013 7 1 0 -1.262400 0.972825 -0.979208 8 1 0 -2.165297 0.739201 0.503205 9 1 0 -1.785497 -1.430664 -0.503336 10 6 0 -0.933570 -0.950400 -0.029083 11 1 0 -0.857019 -1.343763 0.979138 12 6 0 0.317729 -1.273850 -0.806253 13 1 0 0.330138 -0.923365 -1.824863 14 6 0 1.354016 -1.929948 -0.329491 15 1 0 2.220964 -2.131620 -0.929266 16 1 0 1.380787 -2.290797 0.682769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.315924 2.073083 0.000000 4 H 2.091221 2.416029 1.073313 0.000000 5 H 2.093194 3.043346 1.074988 1.824800 0.000000 6 C 1.508098 2.196022 2.506553 3.486645 2.767607 7 H 2.138350 3.073841 2.635299 3.706307 2.447956 8 H 2.130706 2.545525 3.183716 4.089559 3.488844 9 H 3.454341 3.796212 4.494809 5.434416 4.667746 10 C 2.535514 2.833977 3.597207 4.467991 3.913520 11 H 2.752139 2.616648 3.961547 4.666251 4.516618 12 C 3.075697 3.479699 3.738348 4.513830 3.904685 13 H 3.479699 4.129979 3.867111 4.713603 3.731191 14 C 3.738348 3.867111 4.319536 4.855218 4.642619 15 H 4.513830 4.713603 4.855218 5.301668 5.056056 16 H 3.904685 3.731191 4.642619 5.056056 5.172572 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086899 1.751385 0.000000 9 H 2.157599 2.505363 2.421918 0.000000 10 C 1.551536 2.170175 2.157599 1.086899 0.000000 11 H 2.170175 3.060397 2.505363 1.751385 1.084944 12 C 2.535514 2.752139 3.454341 2.130706 1.508098 13 H 2.833977 2.616648 3.796212 2.545525 2.196022 14 C 3.597207 3.961547 4.494809 3.183716 2.506553 15 H 4.467991 4.666251 5.434416 4.089559 3.486645 16 H 3.913520 4.516618 4.667746 3.488844 2.767607 11 12 13 14 15 11 H 0.000000 12 C 2.138350 0.000000 13 H 3.073841 1.077293 0.000000 14 C 2.635299 1.315924 2.073083 0.000000 15 H 3.706307 2.091221 2.416029 1.073313 0.000000 16 H 2.447956 2.093194 3.043346 1.074988 1.824800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6436447 2.2256511 1.8018171 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9481542141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691647430 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-01 1.15D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-03 1.74D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.54D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-10 3.74D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.45D-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 0.000280441 0.000257484 -0.000029473 2 1 0.000018985 0.000120219 -0.000299459 3 6 -0.000300423 -0.000142880 -0.000004202 4 1 -0.000007942 0.000011825 -0.000018157 5 1 -0.000028465 -0.000124929 0.000314210 6 6 -0.000011159 0.000003816 0.000013590 7 1 0.000002264 -0.000007641 0.000034017 8 1 0.000026783 -0.000006383 -0.000009790 9 1 0.000023022 0.000015100 0.000009791 10 6 -0.000009199 -0.000007379 -0.000013590 11 1 -0.000000464 0.000007956 -0.000034017 12 6 0.000351219 -0.000146932 0.000029494 13 1 0.000058668 -0.000106628 0.000299461 14 6 -0.000331092 0.000032353 0.000004181 15 1 -0.000003455 -0.000013820 0.000018157 16 1 -0.000069182 0.000107839 -0.000314213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351219 RMS 0.000141283 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000299( 1) 3 C 1 -0.000435( 2) 2 -0.000343( 16) 4 H 3 -0.000012( 3) 1 0.000018( 17) 2 -0.000031( 30) 0 5 H 3 -0.000335( 4) 1 -0.000027( 18) 2 -0.001289( 31) 0 6 C 1 -0.000012( 5) 3 -0.000136( 19) 5 0.001200( 32) 0 7 H 6 -0.000035( 6) 1 0.000003( 20) 3 -0.000001( 33) 0 8 H 6 -0.000028( 7) 1 -0.000005( 21) 3 -0.000015( 34) 0 9 H 6 -0.000022( 8) 1 -0.000087( 22) 3 -0.000016( 35) 0 10 C 6 0.000124( 9) 1 -0.000560( 23) 3 0.000690( 36) 0 11 H 10 -0.000035( 10) 6 0.000000( 24) 1 0.000003( 37) 0 12 C 10 -0.000012( 11) 6 0.000163( 25) 1 -0.000004( 38) 0 13 H 12 -0.000299( 12) 10 0.000119( 26) 6 -0.000191( 39) 0 14 C 12 -0.000435( 13) 10 -0.000059( 27) 6 -0.000686( 40) 0 15 H 14 -0.000012( 14) 12 0.000018( 28) 10 -0.000031( 41) 0 16 H 14 -0.000335( 15) 12 -0.000027( 29) 10 -0.000089( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001288990 RMS 0.000358584 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 14.14025 # 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 -0.125521 1.306395 0.802981 2 1 0 0.027955 0.965040 1.813115 3 6 0 0.603160 2.295180 0.330617 4 1 0 1.353250 2.780004 0.925840 5 1 0 0.482463 2.660193 -0.673275 6 6 0 -1.197224 0.577123 0.032030 7 1 0 -1.266823 0.975971 -0.974561 8 1 0 -2.158335 0.737389 0.513759 9 1 0 -1.779563 -1.426594 -0.513890 10 6 0 -0.930046 -0.949435 -0.032101 11 1 0 -0.860110 -1.348223 0.974490 12 6 0 0.325688 -1.271362 -0.802974 13 1 0 0.354171 -0.898161 -1.813103 14 6 0 1.346848 -1.953893 -0.330553 15 1 0 2.217053 -2.155135 -0.925721 16 1 0 1.357232 -2.338213 0.673336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.315979 2.073146 0.000000 4 H 2.091264 2.416146 1.073304 0.000000 5 H 2.093262 3.043396 1.074989 1.824772 0.000000 6 C 1.508228 2.196317 2.506443 3.486618 2.767307 7 H 2.138084 3.073713 2.634509 3.705515 2.446912 8 H 2.130668 2.553432 3.175863 4.083297 3.475635 9 H 3.455319 3.794996 4.499129 5.439008 4.673756 10 C 2.536412 2.826270 3.606911 4.476584 3.928829 11 H 2.759716 2.615940 3.978709 4.684399 4.537074 12 C 3.070425 3.454571 3.752631 4.523080 3.936817 13 H 3.454571 4.089913 3.854213 4.693492 3.738656 14 C 3.752631 3.854213 4.364039 4.897789 4.706847 15 H 4.523080 4.693492 4.897789 5.341351 5.124443 16 H 3.936817 3.738656 4.706847 5.124443 5.250014 6 7 8 9 10 6 C 0.000000 7 H 1.084965 0.000000 8 H 1.086959 1.751231 0.000000 9 H 2.156856 2.499488 2.425356 0.000000 10 C 1.551088 2.169985 2.156856 1.086959 0.000000 11 H 2.169985 3.060408 2.499488 1.751231 1.084965 12 C 2.536412 2.759716 3.455319 2.130668 1.508228 13 H 2.826270 2.615940 3.794996 2.553432 2.196317 14 C 3.606911 3.978709 4.499129 3.175863 2.506443 15 H 4.476584 4.684399 5.439008 4.083297 3.486618 16 H 3.928829 4.537074 4.673756 3.475635 2.767307 11 12 13 14 15 11 H 0.000000 12 C 2.138084 0.000000 13 H 3.073713 1.077242 0.000000 14 C 2.634509 1.315979 2.073146 0.000000 15 H 3.705515 2.091264 2.416146 1.073304 0.000000 16 H 2.446912 2.093262 3.043396 1.074989 1.824772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7052832 2.2006665 1.7904028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7990828600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691663338 A.U. after 10 cycles Convg = 0.2978D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.00D+00. 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 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 6.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.66D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.43D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248981 0.000262092 -0.000025462 2 1 0.000005318 0.000124948 -0.000280443 3 6 -0.000250849 -0.000210317 0.000000189 4 1 -0.000004670 0.000005936 -0.000014397 5 1 -0.000012141 -0.000134972 0.000295181 6 6 -0.000018124 0.000003153 0.000002716 7 1 0.000003068 -0.000007697 0.000028296 8 1 0.000021694 -0.000004733 -0.000010949 9 1 0.000018796 0.000011819 0.000010951 10 6 -0.000015975 -0.000009121 -0.000002716 11 1 0.000000273 0.000008282 -0.000028296 12 6 0.000323194 -0.000161951 0.000025481 13 1 0.000047420 -0.000115718 0.000280444 14 6 -0.000307368 0.000112618 -0.000000208 15 1 -0.000002377 -0.000007169 0.000014397 16 1 -0.000057241 0.000122829 -0.000295183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323194 RMS 0.000135457 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000280( 1) 3 C 1 -0.000369( 2) 2 -0.000334( 16) 4 H 3 -0.000009( 3) 1 0.000017( 17) 2 -0.000018( 30) 0 5 H 3 -0.000319( 4) 1 0.000009( 18) 2 -0.001385( 31) 0 6 C 1 -0.000009( 5) 3 -0.000108( 19) 5 0.001274( 32) 0 7 H 6 -0.000029( 6) 1 0.000001( 20) 3 0.000002( 33) 0 8 H 6 -0.000024( 7) 1 0.000001( 21) 3 -0.000010( 34) 0 9 H 6 -0.000018( 8) 1 -0.000076( 22) 3 -0.000003( 35) 0 10 C 6 0.000048( 9) 1 -0.000928( 23) 3 0.000512( 36) 0 11 H 10 -0.000029( 10) 6 -0.000003( 24) 1 0.000001( 37) 0 12 C 10 -0.000009( 11) 6 -0.000147( 25) 1 -0.000161( 38) 0 13 H 12 -0.000280( 12) 10 0.000096( 26) 6 -0.000207( 39) 0 14 C 12 -0.000369( 13) 10 -0.000056( 27) 6 -0.000917( 40) 0 15 H 14 -0.000009( 14) 12 0.000017( 28) 10 -0.000018( 41) 0 16 H 14 -0.000319( 15) 12 0.000009( 29) 10 -0.000110( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001384524 RMS 0.000390044 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 -0.125161 1.306058 0.802645 2 1 0 0.029251 0.964418 1.812121 3 6 0 0.603165 2.294702 0.330436 4 1 0 1.353826 2.779214 0.925176 5 1 0 0.481526 2.659955 -0.672811 6 6 0 -1.197439 0.577072 0.032246 7 1 0 -1.267567 0.976099 -0.974198 8 1 0 -2.158237 0.737276 0.514531 9 1 0 -1.779509 -1.426455 -0.514662 10 6 0 -0.930265 -0.949460 -0.032316 11 1 0 -0.860766 -1.348597 0.974128 12 6 0 0.325912 -1.270923 -0.802639 13 1 0 0.355178 -0.897136 -1.812108 14 6 0 1.346691 -1.953441 -0.330371 15 1 0 2.217327 -2.154196 -0.925057 16 1 0 1.356270 -2.338306 0.672872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076848 0.000000 3 C 1.315621 2.072299 0.000000 4 H 2.091078 2.415503 1.073294 0.000000 5 H 2.092386 3.042085 1.074574 1.824470 0.000000 6 C 1.508216 2.196078 2.506261 3.486503 2.766664 7 H 2.138022 3.073344 2.634468 3.705475 2.446534 8 H 2.130709 2.553514 3.175658 4.083225 3.474884 9 H 3.455256 3.794971 4.498704 5.438619 4.672905 10 C 2.536279 2.825871 3.606603 4.476256 3.928264 11 H 2.760021 2.616181 3.978827 4.684617 4.536810 12 C 3.069402 3.452784 3.751587 4.521676 3.936098 13 H 3.452784 4.087376 3.852249 4.691009 3.737225 14 C 3.751587 3.852249 4.363052 4.896373 4.706294 15 H 4.521676 4.691009 4.896373 5.339244 5.123737 16 H 3.936098 3.737225 4.706293 5.123736 5.249634 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751184 0.000000 9 H 2.156858 2.499105 2.425779 0.000000 10 C 1.551080 2.169952 2.156858 1.086921 0.000000 11 H 2.169952 3.060339 2.499105 1.751184 1.084929 12 C 2.536279 2.760021 3.455256 2.130709 1.508216 13 H 2.825871 2.616181 3.794971 2.553514 2.196078 14 C 3.606603 3.978827 4.498704 3.175658 2.506261 15 H 4.476257 4.684618 5.438619 4.083225 3.486504 16 H 3.928264 4.536810 4.672905 3.474884 2.766663 11 12 13 14 15 11 H 0.000000 12 C 2.138022 0.000000 13 H 3.073345 1.076848 0.000000 14 C 2.634468 1.315621 2.072299 0.000000 15 H 3.705476 2.091078 2.415504 1.073294 0.000000 16 H 2.446534 2.092385 3.042085 1.074574 1.824471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7054238 2.2017454 1.7909497 Standard basis: 3-21G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8292977978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687145. SCF Done: E(RHF) = -231.691664297 A.U. after 8 cycles Convg = 0.2411D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-01 1.13D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 6.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 3.66D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-15 1.43D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 56.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016779 0.000000987 -0.000006126 2 1 0.000005381 -0.000002266 -0.000003240 3 6 -0.000027572 0.000041482 0.000006793 4 1 -0.000004607 0.000001918 -0.000002648 5 1 -0.000006995 0.000006999 -0.000000162 6 6 0.000007574 0.000000660 0.000005920 7 1 -0.000000704 0.000000495 0.000000838 8 1 0.000001402 -0.000000324 0.000001658 9 1 0.000001213 0.000000783 -0.000001655 10 6 0.000007339 0.000001955 -0.000005932 11 1 -0.000000494 -0.000000710 -0.000000825 12 6 0.000016113 0.000004808 0.000006033 13 1 0.000004291 0.000003928 0.000003321 14 6 -0.000011522 -0.000048358 -0.000007270 15 1 -0.000004003 -0.000003293 0.000002863 16 1 -0.000004194 -0.000009065 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048358 RMS 0.000011404 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 C 1 -0.000036( 2) 2 -0.000005( 16) 4 H 3 -0.000005( 3) 1 -0.000001( 17) 2 -0.000006( 30) 0 5 H 3 0.000002( 4) 1 -0.000016( 18) 2 0.000034( 31) 0 6 C 1 -0.000002( 5) 3 -0.000009( 19) 5 -0.000024( 32) 0 7 H 6 -0.000001( 6) 1 0.000001( 20) 3 -0.000002( 33) 0 8 H 6 0.000000( 7) 1 -0.000004( 21) 3 -0.000002( 34) 0 9 H 6 0.000000( 8) 1 -0.000001( 22) 3 -0.000008( 35) 0 10 C 6 0.000051( 9) 1 0.000219( 23) 3 0.000122( 36) 0 11 H 10 -0.000001( 10) 6 0.000002( 24) 1 0.000001( 37) 0 12 C 10 -0.000002( 11) 6 0.000202( 25) 1 0.000080( 38) 0 13 H 12 -0.000003( 12) 10 0.000009( 26) 6 0.000007( 39) 0 14 C 12 -0.000036( 13) 10 0.000001( 27) 6 0.000136( 40) 0 15 H 14 -0.000005( 14) 12 -0.000001( 28) 10 -0.000006( 41) 0 16 H 14 0.000002( 15) 12 -0.000016( 29) 10 0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000218951 RMS 0.000056979 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 = 0.0000794323 Magnitude of analytic gradient = 0.0000790126 Magnitude of difference = 0.0000020025 Angle between gradients (degrees)= 1.4162 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 = 0.31491 NET REACTION COORDINATE UP TO THIS POINT = 14.45516 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000808 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62863 4 -0.00965 0.94289 5 -0.01551 1.25712 6 -0.02166 1.57133 7 -0.02767 1.88552 8 -0.03324 2.19966 9 -0.03821 2.51370 10 -0.04254 2.82763 11 -0.04628 3.14155 12 -0.04954 3.45559 13 -0.05239 3.76977 14 -0.05490 4.08402 15 -0.05711 4.39831 16 -0.05907 4.71262 17 -0.06079 5.02693 18 -0.06230 5.34124 19 -0.06363 5.65555 20 -0.06480 5.96987 21 -0.06583 6.28419 22 -0.06674 6.59850 23 -0.06753 6.91283 24 -0.06823 7.22717 25 -0.06883 7.54152 26 -0.06936 7.85584 27 -0.06980 8.17017 28 -0.07018 8.48445 29 -0.07050 8.79873 30 -0.07077 9.11295 31 -0.07098 9.42710 32 -0.07117 9.74116 33 -0.07132 10.05516 34 -0.07145 10.36911 35 -0.07156 10.68324 36 -0.07167 10.99743 37 -0.07176 11.31160 38 -0.07185 11.62575 39 -0.07193 11.94008 40 -0.07201 12.25459 41 -0.07208 12.56886 42 -0.07215 12.88308 43 -0.07221 13.19726 44 -0.07226 13.51150 45 -0.07230 13.82590 46 -0.07233 14.14025 47 -0.07234 14.45516 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125161 1.306058 0.802645 2 1 0 0.029251 0.964418 1.812121 3 6 0 0.603165 2.294702 0.330436 4 1 0 1.353826 2.779214 0.925176 5 1 0 0.481526 2.659955 -0.672811 6 6 0 -1.197439 0.577072 0.032246 7 1 0 -1.267567 0.976099 -0.974198 8 1 0 -2.158237 0.737276 0.514531 9 1 0 -1.779509 -1.426455 -0.514662 10 6 0 -0.930265 -0.949460 -0.032316 11 1 0 -0.860766 -1.348597 0.974128 12 6 0 0.325912 -1.270923 -0.802639 13 1 0 0.355178 -0.897136 -1.812108 14 6 0 1.346691 -1.953441 -0.330371 15 1 0 2.217327 -2.154196 -0.925057 16 1 0 1.356270 -2.338306 0.672872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076848 0.000000 3 C 1.315621 2.072299 0.000000 4 H 2.091078 2.415503 1.073294 0.000000 5 H 2.092386 3.042085 1.074574 1.824470 0.000000 6 C 1.508216 2.196078 2.506261 3.486503 2.766664 7 H 2.138022 3.073344 2.634468 3.705475 2.446534 8 H 2.130709 2.553514 3.175658 4.083225 3.474884 9 H 3.455256 3.794971 4.498704 5.438619 4.672905 10 C 2.536279 2.825871 3.606603 4.476256 3.928264 11 H 2.760021 2.616181 3.978827 4.684617 4.536810 12 C 3.069402 3.452784 3.751587 4.521676 3.936098 13 H 3.452784 4.087376 3.852249 4.691009 3.737225 14 C 3.751587 3.852249 4.363052 4.896373 4.706294 15 H 4.521676 4.691009 4.896373 5.339244 5.123737 16 H 3.936098 3.737225 4.706293 5.123736 5.249634 6 7 8 9 10 6 C 0.000000 7 H 1.084929 0.000000 8 H 1.086921 1.751184 0.000000 9 H 2.156858 2.499105 2.425779 0.000000 10 C 1.551080 2.169952 2.156858 1.086921 0.000000 11 H 2.169952 3.060339 2.499105 1.751184 1.084929 12 C 2.536279 2.760021 3.455256 2.130709 1.508216 13 H 2.825871 2.616181 3.794971 2.553514 2.196078 14 C 3.606603 3.978827 4.498704 3.175658 2.506261 15 H 4.476257 4.684618 5.438619 4.083225 3.486504 16 H 3.928264 4.536810 4.672905 3.474884 2.766663 11 12 13 14 15 11 H 0.000000 12 C 2.138022 0.000000 13 H 3.073345 1.076848 0.000000 14 C 2.634468 1.315621 2.072299 0.000000 15 H 3.705476 2.091078 2.415504 1.073294 0.000000 16 H 2.446534 2.092385 3.042085 1.074574 1.824471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7054238 2.2017454 1.7909497 ********************************************************************** 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 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52317 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19598 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90399 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94795 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 1.34602 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62850 1.65960 Alpha virt. eigenvalues -- 1.72736 1.77105 1.97781 2.18739 2.25873 Alpha virt. eigenvalues -- 2.48885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266845 0.398168 0.548921 -0.051152 -0.055037 0.267379 2 H 0.398168 0.461293 -0.040248 -0.002167 0.002329 -0.041281 3 C 0.548921 -0.040248 5.187324 0.396367 0.399967 -0.078367 4 H -0.051152 -0.002167 0.396367 0.467261 -0.021816 0.002629 5 H -0.055037 0.002329 0.399967 -0.021816 0.471943 -0.001972 6 C 0.267379 -0.041281 -0.078367 0.002629 -0.001972 5.458833 7 H -0.050448 0.002268 0.001949 0.000056 0.002360 0.391211 8 H -0.048755 -0.000203 0.000599 -0.000064 0.000077 0.387699 9 H 0.003922 -0.000026 -0.000049 0.000001 0.000000 -0.044980 10 C -0.090589 -0.000368 0.000824 -0.000071 0.000000 0.248154 11 H -0.001295 0.001947 0.000086 0.000001 0.000004 -0.041211 12 C 0.001660 0.000176 0.000718 0.000006 0.000031 -0.090589 13 H 0.000176 0.000018 0.000054 0.000001 0.000029 -0.000368 14 C 0.000718 0.000054 -0.000061 0.000005 0.000000 0.000824 15 H 0.000006 0.000001 0.000005 0.000000 0.000000 -0.000071 16 H 0.000031 0.000029 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.050448 -0.048755 0.003922 -0.090589 -0.001295 0.001660 2 H 0.002268 -0.000203 -0.000026 -0.000368 0.001947 0.000176 3 C 0.001949 0.000599 -0.000049 0.000824 0.000086 0.000718 4 H 0.000056 -0.000064 0.000001 -0.000071 0.000001 0.000006 5 H 0.002360 0.000077 0.000000 0.000000 0.000004 0.000031 6 C 0.391211 0.387699 -0.044980 0.248154 -0.041211 -0.090589 7 H 0.500921 -0.023234 -0.001247 -0.041211 0.002906 -0.001295 8 H -0.023234 0.503915 -0.001428 -0.044980 -0.001247 0.003922 9 H -0.001247 -0.001428 0.503915 0.387699 -0.023234 -0.048755 10 C -0.041211 -0.044980 0.387699 5.458833 0.391211 0.267379 11 H 0.002906 -0.001247 -0.023234 0.391211 0.500921 -0.050448 12 C -0.001295 0.003922 -0.048755 0.267379 -0.050448 5.266845 13 H 0.001947 -0.000026 -0.000203 -0.041281 0.002268 0.398168 14 C 0.000086 -0.000049 0.000599 -0.078367 0.001949 0.548921 15 H 0.000001 0.000001 -0.000064 0.002629 0.000056 -0.051152 16 H 0.000004 0.000000 0.000077 -0.001972 0.002360 -0.055037 13 14 15 16 1 C 0.000176 0.000718 0.000006 0.000031 2 H 0.000018 0.000054 0.000001 0.000029 3 C 0.000054 -0.000061 0.000005 0.000000 4 H 0.000001 0.000005 0.000000 0.000000 5 H 0.000029 0.000000 0.000000 0.000000 6 C -0.000368 0.000824 -0.000071 0.000000 7 H 0.001947 0.000086 0.000001 0.000004 8 H -0.000026 -0.000049 0.000001 0.000000 9 H -0.000203 0.000599 -0.000064 0.000077 10 C -0.041281 -0.078367 0.002629 -0.001972 11 H 0.002268 0.001949 0.000056 0.002360 12 C 0.398168 0.548921 -0.051152 -0.055037 13 H 0.461293 -0.040248 -0.002167 0.002329 14 C -0.040248 5.187324 0.396367 0.399967 15 H -0.002167 0.396367 0.467261 -0.021816 16 H 0.002329 0.399967 -0.021816 0.471943 Mulliken atomic charges: 1 1 C -0.190552 2 H 0.218010 3 C -0.418090 4 H 0.208944 5 H 0.202084 6 C -0.457891 7 H 0.213725 8 H 0.223771 9 H 0.223771 10 C -0.457891 11 H 0.213725 12 C -0.190552 13 H 0.218010 14 C -0.418090 15 H 0.208944 16 H 0.202084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027458 3 C -0.007062 6 C -0.020396 10 C -0.020396 12 C 0.027458 14 C -0.007062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012568 2 H 0.013363 3 C -0.132780 4 H 0.032877 5 H 0.035480 6 C 0.101305 7 H -0.020467 8 H -0.042347 9 H -0.042347 10 C 0.101305 11 H -0.020467 12 C 0.012568 13 H 0.013363 14 C -0.132780 15 H 0.032877 16 H 0.035480 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025931 2 H 0.000000 3 C -0.064422 4 H 0.000000 5 H 0.000000 6 C 0.038491 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.038491 11 H 0.000000 12 C 0.025931 13 H 0.000000 14 C -0.064422 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3721 Y= -0.0651 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4428 YY= -41.1419 ZZ= -36.9014 XY= 0.4874 XZ= 0.2999 YZ= -1.7136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3859 YY= -2.3132 ZZ= 1.9273 XY= 0.4874 XZ= 0.2999 YZ= -1.7136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1202 YYY= 3.8830 ZZZ= 0.0002 XYY= 6.9255 XXY= -2.6921 XXZ= -0.6423 XZZ= 1.4916 YZZ= 0.2612 YYZ= 0.6424 XYZ= 1.7783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.7107 YYYY= -646.6894 ZZZZ= -126.8490 XXXY= 25.8329 XXXZ= 7.6326 YYYX= 43.8596 YYYZ= -82.8463 ZZZX= 11.4568 ZZZY= -65.4721 XXYY= -136.7640 XXZZ= -64.4711 YYZZ= -124.4174 XXYZ= -15.3671 YYXZ= 9.5543 ZZXY= 10.8246 N-N= 2.188292977978D+02 E-N=-9.759120443701D+02 KE= 2.312795746907D+02 Exact polarizability: 60.045 0.307 58.346 1.362 -7.782 49.717 Approx polarizability: 50.504 1.075 44.552 1.674 -9.564 46.010 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016779 0.000000987 -0.000006126 2 1 0.000005381 -0.000002266 -0.000003240 3 6 -0.000027572 0.000041482 0.000006793 4 1 -0.000004607 0.000001918 -0.000002648 5 1 -0.000006995 0.000006999 -0.000000162 6 6 0.000007574 0.000000660 0.000005920 7 1 -0.000000704 0.000000495 0.000000838 8 1 0.000001402 -0.000000324 0.000001658 9 1 0.000001213 0.000000783 -0.000001655 10 6 0.000007339 0.000001955 -0.000005932 11 1 -0.000000494 -0.000000710 -0.000000825 12 6 0.000016113 0.000004808 0.000006033 13 1 0.000004291 0.000003928 0.000003321 14 6 -0.000011522 -0.000048358 -0.000007270 15 1 -0.000004003 -0.000003293 0.000002863 16 1 -0.000004194 -0.000009065 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048358 RMS 0.000011404 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 C 1 -0.000036( 2) 2 -0.000005( 16) 4 H 3 -0.000005( 3) 1 -0.000001( 17) 2 -0.000006( 30) 0 5 H 3 0.000002( 4) 1 -0.000016( 18) 2 0.000034( 31) 0 6 C 1 -0.000002( 5) 3 -0.000009( 19) 5 -0.000024( 32) 0 7 H 6 -0.000001( 6) 1 0.000001( 20) 3 -0.000002( 33) 0 8 H 6 0.000000( 7) 1 -0.000004( 21) 3 -0.000002( 34) 0 9 H 6 0.000000( 8) 1 -0.000001( 22) 3 -0.000008( 35) 0 10 C 6 0.000051( 9) 1 0.000219( 23) 3 0.000122( 36) 0 11 H 10 -0.000001( 10) 6 0.000002( 24) 1 0.000001( 37) 0 12 C 10 -0.000002( 11) 6 0.000202( 25) 1 0.000080( 38) 0 13 H 12 -0.000003( 12) 10 0.000009( 26) 6 0.000007( 39) 0 14 C 12 -0.000036( 13) 10 0.000001( 27) 6 0.000136( 40) 0 15 H 14 -0.000005( 14) 12 -0.000001( 28) 10 -0.000006( 41) 0 16 H 14 0.000002( 15) 12 -0.000016( 29) 10 0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000218951 RMS 0.000056979 This type of calculation cannot be archived. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 12 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:46:38 2011.