Entering Link 1 = C:\G09W\l1.exe PID= 4016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\IR C calculations\khaiming_chair_ts_modredundant_opt+freq_irc_(iii).chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=20,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/9=110,12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(3); 2/9=110,29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110,29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,22=1,42=50,44=3,71=1/23(-8); 2/9=110,29=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//99; ------------------------------------------------- khaiming_chair_ts_modredundant_opt+freq_irc_(iii) ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41245 -0.00007 0.27765 H -1.80427 -0.0001 1.27962 C -0.97696 -1.20614 -0.25682 C -0.97706 1.2062 -0.25674 H -0.8226 -1.27791 -1.31748 H -1.30061 -2.12581 0.19841 H -0.82284 1.27813 -1.31743 H -1.30079 2.12575 0.19867 C 1.41245 -0.00008 -0.27765 H 1.80427 -0.0001 -1.27962 C 0.97706 1.2062 0.25674 C 0.97695 -1.20614 0.25682 H 0.82284 1.27813 1.31743 H 1.3008 2.12574 -0.19867 H 0.8226 -1.27791 1.31748 H 1.3006 -2.12581 -0.19841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.000073 0.277654 2 1 0 -1.804266 -0.000100 1.279621 3 6 0 -0.976956 -1.206136 -0.256817 4 6 0 -0.977057 1.206204 -0.256741 5 1 0 -0.822600 -1.277908 -1.317482 6 1 0 -1.300608 -2.125809 0.198405 7 1 0 -0.822840 1.278128 -1.317432 8 1 0 -1.300791 2.125748 0.198672 9 6 0 1.412452 -0.000076 -0.277653 10 1 0 1.804266 -0.000104 -1.279621 11 6 0 0.977060 1.206202 0.256741 12 6 0 0.976953 -1.206138 0.256817 13 1 0 0.822843 1.278126 1.317432 14 1 0 1.300796 2.125745 -0.198672 15 1 0 0.822597 -1.277910 1.317482 16 1 0 1.300603 -2.125812 -0.198405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389209 2.121228 0.000000 4 C 1.389334 2.121285 2.412339 0.000000 5 H 2.127262 3.056371 1.074238 2.705521 0.000000 6 H 2.130151 2.437486 1.076001 3.378484 1.801483 7 H 2.127378 3.056427 2.705591 1.074254 2.556037 8 H 2.130216 2.437451 3.378429 1.075995 3.756629 9 C 2.878967 3.573847 2.676618 2.676808 2.776608 10 H 3.573847 4.423938 3.199350 3.199566 2.921412 11 C 2.676808 3.199566 3.146631 2.020454 3.447862 12 C 2.676618 3.199349 2.020292 3.146631 2.392061 13 H 2.776954 2.921813 3.448056 2.392244 4.022880 14 H 3.479612 4.043016 4.036454 2.457141 4.164781 15 H 2.776608 2.921412 2.392061 3.447862 3.106397 16 H 3.479377 4.042700 2.456927 4.036517 2.545439 6 7 8 9 10 6 H 0.000000 7 H 3.756702 0.000000 8 H 4.251557 1.801518 0.000000 9 C 3.479377 2.776954 3.479612 0.000000 10 H 4.042701 2.921813 4.043016 1.075852 0.000000 11 C 4.036517 2.392244 2.457141 1.389334 2.121285 12 C 2.456927 3.448056 4.036454 1.389209 2.121228 13 H 4.165098 3.106570 2.545566 2.127378 3.056427 14 H 5.000068 2.545566 2.631755 2.130216 2.437451 15 H 2.545440 4.022880 4.164781 2.127262 3.056371 16 H 2.631303 4.165097 5.000068 2.130151 2.437486 11 12 13 14 15 11 C 0.000000 12 C 2.412339 0.000000 13 H 1.074254 2.705591 0.000000 14 H 1.075995 3.378429 1.801518 0.000000 15 H 2.705521 1.074238 2.556037 3.756629 0.000000 16 H 3.378484 1.076001 3.756702 4.251557 1.801483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906928 4.0339750 2.4717586 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 231.7623058522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.619322455 A.U. after 11 cycles Convg = 0.3153D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 2.14D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61265 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00062 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303764 0.407691 0.438449 0.438458 -0.049729 -0.044479 2 H 0.407691 0.468727 -0.042379 -0.042373 0.002274 -0.002378 3 C 0.438449 -0.042379 5.373273 -0.112855 0.397092 0.387645 4 C 0.438458 -0.042373 -0.112855 5.373108 0.000554 0.003385 5 H -0.049729 0.002274 0.397092 0.000554 0.474383 -0.024074 6 H -0.044479 -0.002378 0.387645 0.003385 -0.024074 0.471746 7 H -0.049722 0.002274 0.000557 0.397078 0.001855 -0.000042 8 H -0.044479 -0.002377 0.003386 0.387639 -0.000042 -0.000062 9 C -0.052670 0.000010 -0.055839 -0.055802 -0.006393 0.001084 10 H 0.000010 0.000004 0.000216 0.000217 0.000398 -0.000016 11 C -0.055802 0.000217 -0.018451 0.093343 0.000461 0.000187 12 C -0.055839 0.000216 0.093263 -0.018451 -0.021016 -0.010557 13 H -0.006386 0.000398 0.000461 -0.021004 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010550 -0.000011 0.000000 15 H -0.006393 0.000398 -0.021016 0.000461 0.000960 -0.000564 16 H 0.001084 -0.000016 -0.010557 0.000187 -0.000564 -0.000293 7 8 9 10 11 12 1 C -0.049722 -0.044479 -0.052670 0.000010 -0.055802 -0.055839 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 0.000216 3 C 0.000557 0.003386 -0.055839 0.000216 -0.018451 0.093263 4 C 0.397078 0.387639 -0.055802 0.000217 0.093343 -0.018451 5 H 0.001855 -0.000042 -0.006393 0.000398 0.000461 -0.021016 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010557 7 H 0.474391 -0.024074 -0.006386 0.000398 -0.021004 0.000461 8 H -0.024074 0.471760 0.001083 -0.000016 -0.010550 0.000187 9 C -0.006386 0.001083 5.303764 0.407691 0.438458 0.438449 10 H 0.000398 -0.000016 0.407691 0.468727 -0.042373 -0.042379 11 C -0.021004 -0.010550 0.438458 -0.042373 5.373108 -0.112855 12 C 0.000461 0.000187 0.438449 -0.042379 -0.112855 5.373273 13 H 0.000959 -0.000563 -0.049722 0.002274 0.397078 0.000557 14 H -0.000563 -0.000292 -0.044479 -0.002377 0.387639 0.003386 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000554 0.397092 16 H -0.000011 0.000000 -0.044479 -0.002378 0.003385 0.387645 13 14 15 16 1 C -0.006386 0.001083 -0.006393 0.001084 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C 0.000461 0.000187 -0.021016 -0.010557 4 C -0.021004 -0.010550 0.000461 0.000187 5 H -0.000005 -0.000011 0.000960 -0.000564 6 H -0.000011 0.000000 -0.000564 -0.000293 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049722 -0.044479 -0.049729 -0.044479 10 H 0.002274 -0.002377 0.002274 -0.002378 11 C 0.397078 0.387639 0.000554 0.003385 12 C 0.000557 0.003386 0.397092 0.387645 13 H 0.474391 -0.024074 0.001855 -0.000042 14 H -0.024074 0.471760 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474383 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471746 Mulliken atomic charges: 1 1 C -0.225039 2 H 0.207330 3 C -0.433430 4 C -0.433394 5 H 0.223855 6 H 0.218427 7 H 0.223837 8 H 0.218413 9 C -0.225039 10 H 0.207330 11 C -0.433394 12 C -0.433430 13 H 0.223837 14 H 0.218413 15 H 0.223855 16 H 0.218427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008853 4 C 0.008856 9 C -0.017709 11 C 0.008856 12 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212470 2 H 0.027453 3 C 0.084186 4 C 0.084205 5 H -0.009712 6 H 0.018041 7 H -0.009723 8 H 0.018020 9 C -0.212470 10 H 0.027453 11 C 0.084205 12 C 0.084186 13 H -0.009722 14 H 0.018020 15 H -0.009712 16 H 0.018041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185018 2 H 0.000000 3 C 0.092516 4 C 0.092502 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185018 10 H 0.000000 11 C 0.092502 12 C 0.092515 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6415 ZZ= -36.8765 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6226 YYYY= -308.2156 ZZZZ= -86.4977 XXXY= 0.0001 XXXZ= -13.2378 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6560 ZZZY= 0.0000 XXYY= -111.4806 XXZZ= -73.4606 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317623058522D+02 E-N=-1.001865399513D+03 KE= 2.312267463125D+02 Exact polarizability: 64.159 0.000 70.939 -5.804 0.000 49.764 Approx polarizability: 63.867 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005306 0.000088865 -0.000006014 2 1 -0.000000553 -0.000002615 -0.000002136 3 6 -0.000001589 -0.000046115 -0.000019541 4 6 0.000007661 -0.000044029 0.000017132 5 1 -0.000010259 0.000000375 -0.000003020 6 1 -0.000004898 0.000007441 -0.000003005 7 1 -0.000008306 -0.000001706 0.000010319 8 1 -0.000003112 -0.000002189 -0.000005018 9 6 0.000005324 0.000088874 0.000005988 10 1 0.000000550 -0.000002612 0.000002138 11 6 -0.000007677 -0.000044053 -0.000017125 12 6 0.000001591 -0.000046166 0.000019556 13 1 0.000008316 -0.000001709 -0.000010319 14 1 0.000003101 -0.000002179 0.000005015 15 1 0.000010247 0.000000377 0.000003021 16 1 0.000004910 0.000007440 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088874 RMS 0.000023452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 0.006872 0.277652 2 1 0 -1.804263 0.002783 1.279622 3 6 0 -0.954179 -1.209617 -0.253594 4 6 0 -0.999834 1.202717 -0.259960 5 1 0 -0.833132 -1.280301 -1.320287 6 1 0 -1.300709 -2.124692 0.196231 7 1 0 -0.812306 1.275735 -1.314627 8 1 0 -1.300695 2.126862 0.200846 9 6 0 1.412452 0.006868 -0.277652 10 1 0 1.804263 0.002779 -1.279621 11 6 0 0.999837 1.202715 0.259960 12 6 0 0.954177 -1.209619 0.253594 13 1 0 0.812309 1.275734 1.314627 14 1 0 1.300700 2.126859 -0.200846 15 1 0 0.833129 -1.280303 1.320287 16 1 0 1.300704 -2.124695 -0.196231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.404308 2.131504 0.000000 4 C 1.374528 2.111222 2.412775 0.000000 5 H 2.132096 3.057601 1.075863 2.705081 0.000000 6 H 2.136043 2.439970 1.076934 3.371986 1.797624 7 H 2.122627 3.055243 2.706085 1.073695 2.556127 8 H 2.124323 2.434964 3.385067 1.075594 3.760481 9 C 2.878966 3.573846 2.661082 2.692488 2.790437 10 H 3.573846 4.423934 3.183024 3.215979 2.933224 11 C 2.692488 3.215979 3.146627 2.066156 3.467322 12 C 2.661082 3.183024 1.974604 3.146627 2.382555 13 H 2.763130 2.909996 3.428815 2.401774 4.022879 14 H 3.476277 4.042806 4.027324 2.479917 4.173143 15 H 2.790437 2.933224 2.382555 3.467322 3.122348 16 H 3.482722 4.042910 2.434164 4.045764 2.555339 6 7 8 9 10 6 H 0.000000 7 H 3.752884 0.000000 8 H 4.251556 1.805435 0.000000 9 C 3.482722 2.763130 3.476276 0.000000 10 H 4.042911 2.909997 4.042805 1.075860 0.000000 11 C 4.045764 2.401774 2.479917 1.374528 2.111222 12 C 2.434164 3.428814 4.027323 1.404308 2.131504 13 H 4.156747 3.090688 2.535688 2.122627 3.055243 14 H 5.000068 2.535688 2.632226 2.124323 2.434963 15 H 2.555339 4.022879 4.173143 2.132096 3.057601 16 H 2.630850 4.156747 5.000068 2.136043 2.439970 11 12 13 14 15 11 C 0.000000 12 C 2.412775 0.000000 13 H 1.073695 2.706085 0.000000 14 H 1.075594 3.385067 1.805435 0.000000 15 H 2.705081 1.075863 2.556128 3.760481 0.000000 16 H 3.371986 1.076934 3.752884 4.251556 1.797624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906166 4.0331394 2.4714323 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 231.7613049437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.620550866 A.U. after 10 cycles Convg = 0.7779D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.10D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 2.18D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064910 0.003645744 0.000345184 2 1 -0.000050267 0.000130898 -0.000016980 3 6 0.012681251 -0.002384354 0.001526211 4 6 -0.012545852 -0.001272583 -0.002176002 5 1 -0.000409517 -0.000066767 0.000249496 6 1 -0.000000821 0.000201056 -0.000169180 7 1 0.000484222 -0.000161612 0.000507636 8 1 -0.000061987 -0.000092355 0.000005839 9 6 0.000064934 0.003645753 -0.000345209 10 1 0.000050264 0.000130900 0.000016982 11 6 0.012545834 -0.001272633 0.002176009 12 6 -0.012681254 -0.002384377 -0.001526197 13 1 -0.000484213 -0.000161614 -0.000507636 14 1 0.000061977 -0.000092345 -0.000005843 15 1 0.000409505 -0.000066765 -0.000249495 16 1 0.000000834 0.000201054 0.000169184 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681254 RMS 0.003801591 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412437 0.013442 0.278089 2 1 0 -1.805887 0.005464 1.279354 3 6 0 -0.931263 -1.213508 -0.250244 4 6 0 -1.022615 1.200018 -0.263311 5 1 0 -0.841212 -1.282308 -1.321311 6 1 0 -1.301291 -2.123306 0.193609 7 1 0 -0.800996 1.273021 -1.310455 8 1 0 -1.303128 2.127751 0.201891 9 6 0 1.412437 0.013439 -0.278089 10 1 0 1.805887 0.005460 -1.279354 11 6 0 1.022618 1.200016 0.263311 12 6 0 0.931261 -1.213511 0.250244 13 1 0 0.800999 1.273019 1.310455 14 1 0 1.303133 2.127748 -0.201891 15 1 0 0.841209 -1.282310 1.321311 16 1 0 1.301286 -2.123309 -0.193609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.419885 2.142553 0.000000 4 C 1.361263 2.102449 2.415290 0.000000 5 H 2.136200 3.058172 1.077045 2.704481 0.000000 6 H 2.141304 2.442360 1.077802 3.366143 1.792745 7 H 2.117515 3.053460 2.706260 1.072826 2.555669 8 H 2.118503 2.432652 3.392156 1.075075 3.763245 9 C 2.879106 3.575375 2.645583 2.708813 2.801109 10 H 3.575375 4.426274 3.168114 3.234152 2.944018 11 C 2.708813 3.234152 3.147458 2.111944 3.485229 12 C 2.645583 3.168113 1.928597 3.147458 2.369848 13 H 2.748020 2.898882 3.408714 2.409903 4.019048 14 H 3.474908 4.045266 4.019808 2.504707 4.180885 15 H 2.801109 2.944018 2.369848 3.485229 3.132729 16 H 3.486044 4.044233 2.411477 4.055845 2.563063 6 7 8 9 10 6 H 0.000000 7 H 3.748005 0.000000 8 H 4.251065 1.808283 0.000000 9 C 3.486044 2.748020 3.474908 0.000000 10 H 4.044233 2.898882 4.045266 1.075825 0.000000 11 C 4.055845 2.409903 2.504707 1.361263 2.102449 12 C 2.411477 3.408714 4.019808 1.419885 2.142553 13 H 4.147528 3.071734 2.527217 2.117515 3.053460 14 H 5.001090 2.527217 2.637353 2.118503 2.432652 15 H 2.563063 4.019048 4.180885 2.136200 3.058172 16 H 2.631225 4.147528 5.001090 2.141304 2.442360 11 12 13 14 15 11 C 0.000000 12 C 2.415290 0.000000 13 H 1.072826 2.706260 0.000000 14 H 1.075075 3.392156 1.808283 0.000000 15 H 2.704481 1.077045 2.555669 3.763245 0.000000 16 H 3.366143 1.077802 3.748005 4.251065 1.792745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883334 4.0307546 2.4696026 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 231.7455663330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.623974190 A.U. after 10 cycles Convg = 0.7372D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.29D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016437 0.005630852 0.000697918 2 1 -0.000163748 0.000214094 -0.000035177 3 6 0.022900144 -0.003822557 0.003348017 4 6 -0.022702207 -0.001866768 -0.003945474 5 1 -0.000531227 -0.000134928 0.000225936 6 1 0.000086990 0.000254285 -0.000248589 7 1 0.000830168 -0.000255632 0.000674608 8 1 -0.000350892 -0.000019333 -0.000004151 9 6 0.000016450 0.005630848 -0.000697923 10 1 0.000163748 0.000214094 0.000035176 11 6 0.022702196 -0.001866828 0.003945471 12 6 -0.022900142 -0.003822514 -0.003348018 13 1 -0.000830169 -0.000255632 -0.000674605 14 1 0.000350889 -0.000019336 0.000004152 15 1 0.000531226 -0.000134929 -0.000225934 16 1 -0.000086989 0.000254285 0.000248591 ------------------------------------------------------------------- Cartesian Forces: Max 0.022900144 RMS 0.006827535 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 = 0.62864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412377 0.019022 0.278778 2 1 0 -1.808376 0.007625 1.278951 3 6 0 -0.908181 -1.217184 -0.246588 4 6 0 -1.045563 1.198092 -0.267004 5 1 0 -0.846492 -1.283979 -1.321014 6 1 0 -1.300152 -2.121765 0.191284 7 1 0 -0.790733 1.270420 -1.305869 8 1 0 -1.308974 2.128587 0.201783 9 6 0 1.412377 0.019019 -0.278778 10 1 0 1.808376 0.007621 -1.278951 11 6 0 1.045566 1.198089 0.267004 12 6 0 0.908178 -1.217186 0.246588 13 1 0 0.790736 1.270418 1.305869 14 1 0 1.308979 2.128584 -0.201783 15 1 0 0.846489 -1.283981 1.321014 16 1 0 1.300147 -2.121768 -0.191284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.434722 2.153550 0.000000 4 C 1.350050 2.095011 2.419266 0.000000 5 H 2.139479 3.058313 1.078267 2.703931 0.000000 6 H 2.145511 2.444507 1.078722 3.360995 1.787383 7 H 2.112710 3.051483 2.706297 1.072106 2.555052 8 H 2.113501 2.430674 3.399390 1.074694 3.765423 9 C 2.879254 3.577695 2.629491 2.726137 2.808300 10 H 3.577695 4.429871 3.153664 3.253648 2.952680 11 C 2.726137 3.253648 3.148721 2.158237 3.501764 12 C 2.629491 3.153664 1.882121 3.148721 2.353870 13 H 2.733975 2.889767 3.388894 2.418916 4.013225 14 H 3.476632 4.050795 4.013971 2.532576 4.188594 15 H 2.808300 2.952680 2.353870 3.501763 3.137913 16 H 3.487367 4.044604 2.387057 4.065656 2.566367 6 7 8 9 10 6 H 0.000000 7 H 3.742712 0.000000 8 H 4.250374 1.810536 0.000000 9 C 3.487367 2.733975 3.476632 0.000000 10 H 4.044604 2.889767 4.050795 1.075775 0.000000 11 C 4.065656 2.418916 2.532576 1.350050 2.095011 12 C 2.387057 3.388894 4.013971 1.434722 2.153550 13 H 4.137755 3.053231 2.522745 2.112710 3.051483 14 H 5.002753 2.522745 2.648876 2.113501 2.430674 15 H 2.566367 4.013225 4.188594 2.139479 3.058313 16 H 2.628291 4.137755 5.002752 2.145511 2.444506 11 12 13 14 15 11 C 0.000000 12 C 2.419266 0.000000 13 H 1.072106 2.706297 0.000000 14 H 1.074694 3.399390 1.810536 0.000000 15 H 2.703931 1.078267 2.555053 3.765423 0.000000 16 H 3.360995 1.078722 3.742712 4.250374 1.787383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849702 4.0266819 2.4667042 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 231.7226763958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.628968489 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.49D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092025 0.006010043 0.001170802 2 1 -0.000315330 0.000202933 -0.000059183 3 6 0.029367728 -0.004495083 0.004766956 4 6 -0.029252154 -0.001580612 -0.005336052 5 1 -0.000355639 -0.000150806 0.000301019 6 1 0.000287277 0.000272612 -0.000261343 7 1 0.000920073 -0.000291566 0.000777371 8 1 -0.000880663 0.000032488 -0.000124529 9 6 -0.000092012 0.006010039 -0.001170807 10 1 0.000315330 0.000202932 0.000059183 11 6 0.029252144 -0.001580686 0.005336053 12 6 -0.029367730 -0.004495022 -0.004766955 13 1 -0.000920073 -0.000291565 -0.000777370 14 1 0.000880662 0.000032486 0.000124530 15 1 0.000355639 -0.000150806 -0.000301019 16 1 -0.000287275 0.000272612 0.000261344 ------------------------------------------------------------------- Cartesian Forces: Max 0.029367730 RMS 0.008738063 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 -1.412229 0.023495 0.279721 2 1 0 -1.811839 0.009015 1.278365 3 6 0 -0.885114 -1.220509 -0.242612 4 6 0 -1.068698 1.196932 -0.271052 5 1 0 -0.848525 -1.285304 -1.319472 6 1 0 -1.296897 -2.120209 0.189393 7 1 0 -0.782272 1.268122 -1.301137 8 1 0 -1.319371 2.129400 0.200182 9 6 0 1.412229 0.023492 -0.279721 10 1 0 1.811839 0.009010 -1.278365 11 6 0 1.068701 1.196930 0.271052 12 6 0 0.885111 -1.220511 0.242612 13 1 0 0.782274 1.268120 1.301137 14 1 0 1.319376 2.129397 -0.200182 15 1 0 0.848522 -1.285306 1.319472 16 1 0 1.296892 -2.120212 -0.189393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448526 2.164236 0.000000 4 C 1.341014 2.089043 2.424568 0.000000 5 H 2.141993 3.058102 1.079428 2.703545 0.000000 6 H 2.148704 2.446349 1.079655 3.356711 1.781790 7 H 2.108330 3.049458 2.706351 1.071533 2.554351 8 H 2.109451 2.429205 3.406836 1.074428 3.767127 9 C 2.879329 3.580846 2.612795 2.744455 2.811590 10 H 3.580846 4.434852 3.139754 3.274650 2.958796 11 C 2.744455 3.274650 3.150436 2.205073 3.516675 12 C 2.612795 3.139754 1.835521 3.150436 2.334480 13 H 2.721806 2.883624 3.369958 2.429598 4.005879 14 H 3.482355 4.060373 4.010417 2.564646 4.196759 15 H 2.811590 2.958796 2.334480 3.516675 3.137513 16 H 3.486386 4.043777 2.360815 4.075062 2.564560 6 7 8 9 10 6 H 0.000000 7 H 3.737286 0.000000 8 H 4.249682 1.812246 0.000000 9 C 3.486386 2.721806 3.482355 0.000000 10 H 4.043777 2.883624 4.060373 1.075727 0.000000 11 C 4.075062 2.429598 2.564646 1.341014 2.089043 12 C 2.360815 3.369958 4.010417 1.448526 2.164236 13 H 4.127918 3.036385 2.524048 2.108330 3.049458 14 H 5.005578 2.524048 2.668947 2.109451 2.429205 15 H 2.564560 4.005879 4.196759 2.141993 3.058102 16 H 2.621302 4.127918 5.005578 2.148704 2.446348 11 12 13 14 15 11 C 0.000000 12 C 2.424568 0.000000 13 H 1.071533 2.706351 0.000000 14 H 1.074428 3.406836 1.812246 0.000000 15 H 2.703545 1.079428 2.554351 3.767127 0.000000 16 H 3.356711 1.079655 3.737286 4.249682 1.781790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807565 4.0204710 2.4626777 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 231.6893548657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.634835375 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-14 2.53D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269573 0.005137329 0.001596498 2 1 -0.000463080 0.000112168 -0.000087559 3 6 0.032019742 -0.004345231 0.005685092 4 6 -0.032442131 -0.000850130 -0.006270168 5 1 -0.000002387 -0.000125911 0.000400247 6 1 0.000571582 0.000262122 -0.000218892 7 1 0.000771862 -0.000257812 0.000796121 8 1 -0.001563366 0.000067474 -0.000309403 9 6 -0.000269563 0.005137326 -0.001596502 10 1 0.000463079 0.000112167 0.000087558 11 6 0.032442123 -0.000850210 0.006270168 12 6 -0.032019744 -0.004345163 -0.005685090 13 1 -0.000771863 -0.000257811 -0.000796120 14 1 0.001563366 0.000067470 0.000309404 15 1 0.000002387 -0.000125910 -0.000400247 16 1 -0.000571581 0.000262123 0.000218893 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442131 RMS 0.009580150 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 = 1.25713 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411955 0.026842 0.280885 2 1 0 -1.816282 0.009385 1.277546 3 6 0 -0.862396 -1.223346 -0.238381 4 6 0 -1.092079 1.196429 -0.275436 5 1 0 -0.847249 -1.286220 -1.316902 6 1 0 -1.291291 -2.118767 0.188027 7 1 0 -0.776199 1.266403 -1.296504 8 1 0 -1.335252 2.130141 0.196896 9 6 0 1.411955 0.026839 -0.280885 10 1 0 1.816282 0.009380 -1.277546 11 6 0 1.092081 1.196427 0.275436 12 6 0 0.862394 -1.223348 0.238381 13 1 0 0.776202 1.266401 1.296504 14 1 0 1.335256 2.130138 -0.196896 15 1 0 0.847247 -1.286222 1.316902 16 1 0 1.291286 -2.118770 -0.188027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461034 2.174295 0.000000 4 C 1.334072 2.084538 2.430934 0.000000 5 H 2.143816 3.057576 1.080458 2.703357 0.000000 6 H 2.151005 2.447795 1.080534 3.353358 1.776265 7 H 2.104484 3.047556 2.706640 1.071100 2.553693 8 H 2.106372 2.428333 3.414518 1.074266 3.768455 9 C 2.879245 3.584762 2.595658 2.763721 2.810953 10 H 3.584763 4.441172 3.126467 3.297252 2.962183 11 C 2.763721 3.297252 3.152664 2.252557 3.529884 12 C 2.595658 3.126467 1.789470 3.152664 2.312085 13 H 2.712198 2.881218 3.352568 2.442614 3.997669 14 H 3.492749 4.074772 4.009645 2.601910 4.205858 15 H 2.810953 2.962183 2.312085 3.529884 3.131811 16 H 3.482964 4.041525 2.332953 4.083946 2.557506 6 7 8 9 10 6 H 0.000000 7 H 3.732094 0.000000 8 H 4.249145 1.813512 0.000000 9 C 3.482964 2.712198 3.492749 0.000000 10 H 4.041525 2.881218 4.074772 1.075694 0.000000 11 C 4.083946 2.442614 2.601910 1.334072 2.084538 12 C 2.332953 3.352568 4.009645 1.461034 2.174295 13 H 4.118569 3.022190 2.532472 2.104484 3.047556 14 H 5.010001 2.532473 2.699386 2.106372 2.428333 15 H 2.557506 3.997669 4.205858 2.143816 3.057576 16 H 2.609813 4.118569 5.010001 2.151005 2.447794 11 12 13 14 15 11 C 0.000000 12 C 2.430934 0.000000 13 H 1.071100 2.706640 0.000000 14 H 1.074266 3.414518 1.813512 0.000000 15 H 2.703357 1.080458 2.553693 3.768455 0.000000 16 H 3.353358 1.080534 3.732094 4.249145 1.776265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761628 4.0113937 2.4574457 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 231.6432970625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.640987098 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= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.55D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474495 0.003718726 0.001856657 2 1 -0.000581111 -0.000025438 -0.000119966 3 6 0.031416315 -0.003593791 0.006010073 4 6 -0.033109565 -0.000152785 -0.006699980 5 1 0.000371359 -0.000076668 0.000466543 6 1 0.000841517 0.000224070 -0.000150563 7 1 0.000469181 -0.000166028 0.000741401 8 1 -0.002273923 0.000071924 -0.000509750 9 6 -0.000474489 0.003718725 -0.001856660 10 1 0.000581111 -0.000025439 0.000119966 11 6 0.033109559 -0.000152866 0.006699980 12 6 -0.031416317 -0.003593723 -0.006010071 13 1 -0.000469182 -0.000166028 -0.000741400 14 1 0.002273923 0.000071918 0.000509751 15 1 -0.000371359 -0.000076667 -0.000466543 16 1 -0.000841516 0.000224072 0.000150564 ------------------------------------------------------------------- Cartesian Forces: Max 0.033109565 RMS 0.009579507 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57135 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411548 0.029148 0.282211 2 1 0 -1.821686 0.008538 1.276422 3 6 0 -0.840512 -1.225578 -0.234046 4 6 0 -1.115856 1.196389 -0.280108 5 1 0 -0.843035 -1.286654 -1.313637 6 1 0 -1.283524 -2.117524 0.187158 7 1 0 -0.772974 1.265536 -1.292163 8 1 0 -1.357371 2.130644 0.191837 9 6 0 1.411548 0.029144 -0.282211 10 1 0 1.821686 0.008534 -1.276422 11 6 0 1.115859 1.196387 0.280108 12 6 0 0.840509 -1.225579 0.234046 13 1 0 0.772977 1.265534 1.292163 14 1 0 1.357375 2.130641 -0.191838 15 1 0 0.843032 -1.286656 1.313637 16 1 0 1.283519 -2.117527 -0.187158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472053 2.183405 0.000000 4 C 1.328943 2.081339 2.438003 0.000000 5 H 2.145057 3.056744 1.081320 2.703353 0.000000 6 H 2.152585 2.448725 1.081315 3.350891 1.771090 7 H 2.101210 3.045893 2.707363 1.070796 2.553241 8 H 2.104137 2.428013 3.422389 1.074195 3.769472 9 C 2.878966 3.589368 2.578453 2.783925 2.806832 10 H 3.589368 4.448727 3.113981 3.321565 2.963045 11 C 2.783925 3.321565 3.155574 2.300955 3.541578 12 C 2.578453 3.113981 1.744976 3.155574 2.287656 13 H 2.705698 2.883151 3.337408 2.458557 3.989404 14 H 3.508267 4.094574 4.012069 2.645278 4.216414 15 H 2.806832 2.963045 2.287656 3.541578 3.121760 16 H 3.477342 4.037885 2.304187 4.092393 2.545886 6 7 8 9 10 6 H 0.000000 7 H 3.727485 0.000000 8 H 4.248813 1.814439 0.000000 9 C 3.477342 2.705698 3.508267 0.000000 10 H 4.037885 2.883151 4.094574 1.075683 0.000000 11 C 4.092393 2.458557 2.645277 1.328943 2.081339 12 C 2.304187 3.337408 4.012069 1.472053 2.183405 13 H 4.110391 3.011428 2.549021 2.101210 3.045893 14 H 5.016462 2.549022 2.741724 2.104137 2.428013 15 H 2.545886 3.989404 4.216414 2.145057 3.056744 16 H 2.594191 4.110390 5.016462 2.152585 2.448725 11 12 13 14 15 11 C 0.000000 12 C 2.438003 0.000000 13 H 1.070796 2.707363 0.000000 14 H 1.074195 3.422389 1.814439 0.000000 15 H 2.703353 1.081320 2.553241 3.769472 0.000000 16 H 3.350891 1.081315 3.727485 4.248813 1.771090 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718447 3.9982671 2.4508172 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 231.5797485716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.646993930 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-14 2.24D-08. Inverted reduced A of dimension 317 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 0.000612542 0.002293251 0.001912572 2 1 -0.000657286 -0.000173619 -0.000154287 3 6 0.028282751 -0.002524972 0.005710842 4 6 -0.032125635 0.000253536 -0.006663726 5 1 0.000643026 -0.000014775 0.000472436 6 1 0.001006400 0.000174108 -0.000088645 7 1 0.000104926 -0.000040466 0.000640020 8 1 -0.002897590 0.000032949 -0.000683211 9 6 -0.000612538 0.002293250 -0.001912575 10 1 0.000657286 -0.000173621 0.000154287 11 6 0.032125631 0.000253458 0.006663726 12 6 -0.028282751 -0.002524910 -0.005710840 13 1 -0.000104927 -0.000040467 -0.000640020 14 1 0.002897590 0.000032942 0.000683212 15 1 -0.000643025 -0.000014773 -0.000472436 16 1 -0.001006399 0.000174110 0.000088645 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125635 RMS 0.008981882 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 = 1.88554 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411070 0.030553 0.283626 2 1 0 -1.828033 0.006349 1.274923 3 6 0 -0.820110 -1.227110 -0.229843 4 6 0 -1.140288 1.196583 -0.285009 5 1 0 -0.836640 -1.286501 -1.310090 6 1 0 -1.274231 -2.116487 0.186625 7 1 0 -0.772961 1.265760 -1.288248 8 1 0 -1.386320 2.130622 0.185021 9 6 0 1.411070 0.030550 -0.283626 10 1 0 1.828033 0.006345 -1.274923 11 6 0 1.140291 1.196581 0.285009 12 6 0 0.820107 -1.227112 0.229843 13 1 0 0.772964 1.265758 1.288248 14 1 0 1.386325 2.130619 -0.185021 15 1 0 0.836637 -1.286502 1.310090 16 1 0 1.274226 -2.116490 -0.186625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481418 2.191267 0.000000 4 C 1.325253 2.079192 2.445373 0.000000 5 H 2.145816 3.055586 1.082004 2.703460 0.000000 6 H 2.153582 2.448984 1.081972 3.349152 1.766499 7 H 2.098501 3.044526 2.708661 1.070608 2.553148 8 H 2.102529 2.428072 3.430317 1.074192 3.770177 9 C 2.878584 3.594641 2.561789 2.805185 2.800080 10 H 3.594641 4.457413 3.102622 3.347765 2.961953 11 C 2.805185 3.347765 3.159513 2.350737 3.552223 12 C 2.561789 3.102622 1.703414 3.159513 2.262682 13 H 2.702776 2.889892 3.325188 2.477995 3.981985 14 H 3.529211 4.120202 4.018048 2.695588 4.228955 15 H 2.800080 2.961953 2.262682 3.552223 3.108890 16 H 3.470122 4.033185 2.275765 4.100734 2.531168 6 7 8 9 10 6 H 0.000000 7 H 3.723724 0.000000 8 H 4.248589 1.815136 0.000000 9 C 3.470122 2.702776 3.529210 0.000000 10 H 4.033185 2.889892 4.120201 1.075692 0.000000 11 C 4.100734 2.477995 2.695588 1.325253 2.079192 12 C 2.275765 3.325188 4.018048 1.481418 2.191267 13 H 4.104164 3.004699 2.574414 2.098501 3.044526 14 H 5.025395 2.574414 2.797230 2.102529 2.428072 15 H 2.531168 3.981985 4.228955 2.145816 3.055586 16 H 2.575646 4.104164 5.025395 2.153582 2.448984 11 12 13 14 15 11 C 0.000000 12 C 2.445373 0.000000 13 H 1.070608 2.708661 0.000000 14 H 1.074192 3.430317 1.815136 0.000000 15 H 2.703460 1.082004 2.553148 3.770177 0.000000 16 H 3.349152 1.081972 3.723724 4.248589 1.766499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685186 3.9793434 2.4424090 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 231.4872487809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.652567345 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 2.62D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567838 0.001137171 0.001783883 2 1 -0.000689735 -0.000302635 -0.000185007 3 6 0.023373341 -0.001385691 0.004846775 4 6 -0.030162216 0.000331457 -0.006254509 5 1 0.000753909 0.000052406 0.000416238 6 1 0.001016399 0.000129094 -0.000055408 7 1 -0.000251512 0.000091862 0.000518468 8 1 -0.003349889 -0.000053648 -0.000802508 9 6 -0.000567837 0.001137170 -0.001783886 10 1 0.000689734 -0.000302636 0.000185007 11 6 0.030162214 0.000331384 0.006254510 12 6 -0.023373339 -0.001385640 -0.004846773 13 1 0.000251512 0.000091860 -0.000518468 14 1 0.003349889 -0.000053656 0.000802508 15 1 -0.000753908 0.000052408 -0.000416238 16 1 -0.001016398 0.000129096 0.000055409 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162216 RMS 0.008010717 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 = 2.19969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410692 0.031211 0.285051 2 1 0 -1.835302 0.002769 1.273008 3 6 0 -0.802024 -1.227874 -0.226088 4 6 0 -1.165682 1.196792 -0.290075 5 1 0 -0.829114 -1.285609 -1.306727 6 1 0 -1.264451 -2.115589 0.186134 7 1 0 -0.776504 1.267260 -1.284856 8 1 0 -1.422439 2.129685 0.176583 9 6 0 1.410692 0.031208 -0.285051 10 1 0 1.835302 0.002765 -1.273008 11 6 0 1.165685 1.196790 0.290075 12 6 0 0.802021 -1.227876 0.226088 13 1 0 0.776507 1.267258 1.284856 14 1 0 1.422444 2.129682 -0.176583 15 1 0 0.829111 -1.285611 1.306727 16 1 0 1.264446 -2.115592 -0.186134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488972 2.197599 0.000000 4 C 1.322641 2.077814 2.452621 0.000000 5 H 2.146160 3.054074 1.082519 2.703549 0.000000 6 H 2.154048 2.448389 1.082499 3.347895 1.762674 7 H 2.096335 3.043462 2.710596 1.070520 2.553504 8 H 2.101308 2.428245 3.438061 1.074236 3.770474 9 C 2.878407 3.600672 2.546542 2.827776 2.791873 10 H 3.600672 4.467162 3.092896 3.376058 2.959756 11 C 2.827776 3.376058 3.165012 2.402467 3.562485 12 C 2.546542 3.092896 1.666560 3.165012 2.239075 13 H 2.703935 2.901830 3.316685 2.501494 3.976361 14 H 3.555748 4.151865 4.027889 2.753463 4.243930 15 H 2.791873 2.959756 2.239075 3.562485 3.095133 16 H 3.462245 4.028026 2.249430 4.109528 2.515470 6 7 8 9 10 6 H 0.000000 7 H 3.720964 0.000000 8 H 4.248223 1.815713 0.000000 9 C 3.462245 2.703934 3.555748 0.000000 10 H 4.028026 2.901830 4.151865 1.075715 0.000000 11 C 4.109528 2.501494 2.753463 1.322641 2.077814 12 C 2.249430 3.316684 4.027889 1.488972 2.197599 13 H 4.100774 3.002543 2.609102 2.096335 3.043462 14 H 5.037191 2.609102 2.866721 2.101308 2.428245 15 H 2.515470 3.976361 4.243930 2.146160 3.054074 16 H 2.556150 4.100774 5.037191 2.154048 2.448389 11 12 13 14 15 11 C 0.000000 12 C 2.452621 0.000000 13 H 1.070520 2.710597 0.000000 14 H 1.074236 3.438061 1.815713 0.000000 15 H 2.703549 1.082519 2.553504 3.770474 0.000000 16 H 3.347895 1.082499 3.720964 4.248223 1.762674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668716 3.9523852 2.4316344 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 231.3449783257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.657542403 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= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 2.70D-08. Inverted reduced A of dimension 318 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 0.000244304 0.000336795 0.001519921 2 1 -0.000683214 -0.000392906 -0.000204737 3 6 0.017548183 -0.000363948 0.003591858 4 6 -0.027675366 0.000174642 -0.005582757 5 1 0.000709327 0.000119246 0.000314325 6 1 0.000875697 0.000098551 -0.000058660 7 1 -0.000558362 0.000206977 0.000395298 8 1 -0.003578418 -0.000179337 -0.000855452 9 6 -0.000244304 0.000336793 -0.001519923 10 1 0.000683213 -0.000392908 0.000204736 11 6 0.027675364 0.000174575 0.005582757 12 6 -0.017548180 -0.000363910 -0.003591856 13 1 0.000558362 0.000206975 -0.000395298 14 1 0.003578417 -0.000179346 0.000855452 15 1 -0.000709327 0.000119247 -0.000314325 16 1 -0.000875696 0.000098553 0.000058660 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675366 RMS 0.006882098 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 = 2.51373 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410738 0.031276 0.286397 2 1 0 -1.843426 -0.002121 1.270717 3 6 0 -0.787159 -1.227841 -0.223132 4 6 0 -1.192220 1.196831 -0.295201 5 1 0 -0.821629 -1.283802 -1.304016 6 1 0 -1.255470 -2.114715 0.185294 7 1 0 -0.783918 1.270108 -1.282076 8 1 0 -1.465410 2.127415 0.166863 9 6 0 1.410739 0.031273 -0.286397 10 1 0 1.843426 -0.002125 -1.270717 11 6 0 1.192223 1.196829 0.295201 12 6 0 0.787156 -1.227843 0.223132 13 1 0 0.783921 1.270106 1.282076 14 1 0 1.465415 2.127412 -0.166863 15 1 0 0.821626 -1.283804 1.304016 16 1 0 1.255465 -2.114718 -0.185294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494606 2.202197 0.000000 4 C 1.320804 2.076933 2.459330 0.000000 5 H 2.146134 3.052216 1.082881 2.703440 0.000000 6 H 2.153975 2.446812 1.082899 3.346821 1.759738 7 H 2.094687 3.042675 2.713139 1.070515 2.554282 8 H 2.100256 2.428232 3.445267 1.074300 3.770191 9 C 2.879032 3.607673 2.533797 2.852017 2.783601 10 H 3.607673 4.477919 3.085416 3.406505 2.957418 11 C 2.852017 3.406505 3.172640 2.456450 3.573041 12 C 2.533797 3.085416 1.636344 3.172640 2.218896 13 H 2.709725 2.919185 3.312656 2.529488 3.973425 14 H 3.587685 4.189268 4.041656 2.818772 4.261463 15 H 2.783601 2.957418 2.218896 3.573041 3.082550 16 H 3.454913 4.023203 2.227172 4.119417 2.501255 6 7 8 9 10 6 H 0.000000 7 H 3.719215 0.000000 8 H 4.247362 1.816268 0.000000 9 C 3.454913 2.709725 3.587685 0.000000 10 H 4.023203 2.919185 4.189268 1.075742 0.000000 11 C 4.119418 2.529488 2.818772 1.320804 2.076933 12 C 2.227172 3.312655 4.041655 1.494606 2.202197 13 H 4.101105 3.005495 2.652955 2.094687 3.042675 14 H 5.052016 2.652955 2.949764 2.100256 2.428232 15 H 2.501255 3.973425 4.261462 2.146134 3.052216 16 H 2.538135 4.101105 5.052016 2.153975 2.446812 11 12 13 14 15 11 C 0.000000 12 C 2.459330 0.000000 13 H 1.070515 2.713139 0.000000 14 H 1.074300 3.445267 1.816268 0.000000 15 H 2.703440 1.082881 2.554282 3.770191 0.000000 16 H 3.346821 1.082899 3.719215 4.247362 1.759738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674685 3.9152746 2.4178633 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 231.1260234807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.661873353 A.U. after 11 cycles Convg = 0.1848D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.54D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379639 -0.000129668 0.001181596 2 1 -0.000647388 -0.000436148 -0.000207317 3 6 0.011849931 0.000417125 0.002232531 4 6 -0.024974286 -0.000079148 -0.004760112 5 1 0.000565247 0.000179209 0.000195512 6 1 0.000642429 0.000082582 -0.000091829 7 1 -0.000793669 0.000286792 0.000281501 8 1 -0.003566105 -0.000320721 -0.000842372 9 6 0.000379638 -0.000129670 -0.001181598 10 1 0.000647387 -0.000436149 0.000207317 11 6 0.024974283 -0.000079208 0.004760112 12 6 -0.011849927 0.000417151 -0.002232530 13 1 0.000793670 0.000286790 -0.000281501 14 1 0.003566104 -0.000320729 0.000842373 15 1 -0.000565246 0.000179210 -0.000195512 16 1 -0.000642429 0.000082583 0.000091829 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974286 RMS 0.005806989 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 = 2.82766 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411645 0.030906 0.287565 2 1 0 -1.852236 -0.008062 1.268195 3 6 0 -0.776065 -1.227056 -0.221218 4 6 0 -1.219762 1.196580 -0.300217 5 1 0 -0.815146 -1.280956 -1.302292 6 1 0 -1.248378 -2.113768 0.183713 7 1 0 -0.795305 1.274169 -1.279989 8 1 0 -1.513724 2.123545 0.156471 9 6 0 1.411645 0.030903 -0.287565 10 1 0 1.852236 -0.008066 -1.268195 11 6 0 1.219765 1.196577 0.300217 12 6 0 0.776062 -1.227058 0.221218 13 1 0 0.795308 1.274167 1.279989 14 1 0 1.513729 2.123542 -0.156471 15 1 0 0.815143 -1.280958 1.302292 16 1 0 1.248373 -2.113771 -0.183713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498430 2.205094 0.000000 4 C 1.319508 2.076319 2.465181 0.000000 5 H 2.145796 3.050118 1.083122 2.702972 0.000000 6 H 2.153386 2.444329 1.083193 3.345656 1.757691 7 H 2.093514 3.042114 2.716154 1.070578 2.555300 8 H 2.099225 2.427812 3.451568 1.074357 3.769169 9 C 2.881275 3.615913 2.524468 2.878067 2.776553 10 H 3.615913 4.489585 3.080594 3.438797 2.955729 11 C 2.878067 3.438797 3.182645 2.512333 3.584281 12 C 2.524468 3.080594 1.613954 3.182645 2.203618 13 H 2.720523 2.941724 3.313450 2.561948 3.973713 14 H 3.624101 4.231208 4.058800 2.889965 4.281025 15 H 2.776553 2.955729 2.203618 3.584281 3.072735 16 H 3.449267 4.019430 2.210434 4.130822 2.490564 6 7 8 9 10 6 H 0.000000 7 H 3.718308 0.000000 8 H 4.245701 1.816861 0.000000 9 C 3.449267 2.720523 3.624101 0.000000 10 H 4.019430 2.941724 4.231208 1.075766 0.000000 11 C 4.130822 2.561948 2.889965 1.319508 2.076319 12 C 2.210434 3.313450 4.058800 1.498430 2.205094 13 H 4.105676 3.013891 2.704693 2.093514 3.042114 14 H 5.069493 2.704693 3.043584 2.099225 2.427812 15 H 2.490564 3.973713 4.281025 2.145796 3.050118 16 H 2.523641 4.105676 5.069493 2.153386 2.444329 11 12 13 14 15 11 C 0.000000 12 C 2.465181 0.000000 13 H 1.070578 2.716154 0.000000 14 H 1.074357 3.451568 1.816861 0.000000 15 H 2.702972 1.083122 2.555300 3.769169 0.000000 16 H 3.345656 1.083193 3.718308 4.245701 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706102 3.8673064 2.4008114 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 230.8109107077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.665615176 A.U. after 11 cycles Convg = 0.1818D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.28D-08. Inverted reduced A of dimension 317 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 -0.001199590 -0.000349291 0.000832765 2 1 -0.000595439 -0.000437212 -0.000191733 3 6 0.007270204 0.000920111 0.001073965 4 6 -0.022284071 -0.000314835 -0.003899345 5 1 0.000400758 0.000225168 0.000091266 6 1 0.000405777 0.000074841 -0.000138167 7 1 -0.000948634 0.000322943 0.000184333 8 1 -0.003344720 -0.000441699 -0.000773802 9 6 0.001199589 -0.000349295 -0.000832767 10 1 0.000595438 -0.000437213 0.000191733 11 6 0.022284068 -0.000314888 0.003899345 12 6 -0.007270199 0.000920126 -0.001073964 13 1 0.000948635 0.000322940 -0.000184333 14 1 0.003344718 -0.000441706 0.000773802 15 1 -0.000400757 0.000225169 -0.000091266 16 1 -0.000405777 0.000074842 0.000138167 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284071 RMS 0.004928678 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 = 3.14158 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413798 0.030246 0.288482 2 1 0 -1.861502 -0.014687 1.265654 3 6 0 -0.768455 -1.225633 -0.220350 4 6 0 -1.247905 1.196005 -0.304933 5 1 0 -0.809993 -1.277084 -1.301613 6 1 0 -1.243475 -2.112728 0.181151 7 1 0 -0.810369 1.279080 -1.278614 8 1 0 -1.564904 2.118126 0.146163 9 6 0 1.413798 0.030242 -0.288482 10 1 0 1.861502 -0.014692 -1.265654 11 6 0 1.247908 1.196002 0.304933 12 6 0 0.768452 -1.225635 0.220350 13 1 0 0.810372 1.279078 1.278614 14 1 0 1.564909 2.118123 -0.146163 15 1 0 0.809990 -1.277086 1.301613 16 1 0 1.243470 -2.112731 -0.181151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500869 2.206660 0.000000 4 C 1.318581 2.075818 2.470092 0.000000 5 H 2.145249 3.047979 1.083283 2.702093 0.000000 6 H 2.152410 2.441287 1.083413 3.344250 1.756359 7 H 2.092726 3.041712 2.719424 1.070697 2.556268 8 H 2.098174 2.426958 3.456789 1.074376 3.767413 9 C 2.885860 3.625596 2.518749 2.905845 2.771422 10 H 3.625596 4.502030 3.078265 3.472345 2.954964 11 C 2.905845 3.472345 3.194676 2.569244 3.596123 12 C 2.518749 3.078265 1.598844 3.194676 2.193287 13 H 2.736216 2.968654 3.318609 2.598273 3.977074 14 H 3.663446 4.275792 4.078087 2.964360 4.301471 15 H 2.771422 2.954964 2.193287 3.596123 3.066126 16 H 3.445864 4.016949 2.199164 4.143670 2.484040 6 7 8 9 10 6 H 0.000000 7 H 3.717910 0.000000 8 H 4.243191 1.817501 0.000000 9 C 3.445864 2.736216 3.663446 0.000000 10 H 4.016949 2.968654 4.275792 1.075789 0.000000 11 C 4.143671 2.598273 2.964360 1.318581 2.075818 12 C 2.199164 3.318609 4.078087 1.500869 2.206660 13 H 4.114252 3.027576 2.761952 2.092726 3.041712 14 H 5.088640 2.761952 3.143435 2.098174 2.426958 15 H 2.484040 3.977074 4.301471 2.145249 3.047979 16 H 2.513197 4.114252 5.088640 2.152410 2.441287 11 12 13 14 15 11 C 0.000000 12 C 2.470092 0.000000 13 H 1.070697 2.719424 0.000000 14 H 1.074376 3.456789 1.817501 0.000000 15 H 2.702093 1.083283 2.556268 3.767413 0.000000 16 H 3.344250 1.083413 3.717910 4.243191 1.756359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762570 3.8100172 2.3808291 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 230.4023756916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.668867644 A.U. after 10 cycles Convg = 0.9556D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.06D-08. Inverted reduced A of dimension 318 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 -0.002013172 -0.000435352 0.000525630 2 1 -0.000539204 -0.000412340 -0.000164132 3 6 0.004237688 0.001199797 0.000271984 4 6 -0.019753170 -0.000483193 -0.003098049 5 1 0.000275313 0.000253633 0.000019089 6 1 0.000234012 0.000068429 -0.000180878 7 1 -0.001027295 0.000320536 0.000109216 8 1 -0.002993561 -0.000511485 -0.000668423 9 6 0.002013171 -0.000435357 -0.000525631 10 1 0.000539202 -0.000412341 0.000164132 11 6 0.019753167 -0.000483240 0.003098049 12 6 -0.004237683 0.001199806 -0.000271983 13 1 0.001027296 0.000320534 -0.000109216 14 1 0.002993559 -0.000511492 0.000668423 15 1 -0.000275313 0.000253634 -0.000019089 16 1 -0.000234012 0.000068430 0.000180878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753170 RMS 0.004260132 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 = 3.45562 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417362 0.029381 0.289123 2 1 0 -1.871034 -0.021718 1.263265 3 6 0 -0.763381 -1.223688 -0.220335 4 6 0 -1.276281 1.195132 -0.309219 5 1 0 -0.805840 -1.272290 -1.301811 6 1 0 -1.240236 -2.111645 0.177546 7 1 0 -0.828535 1.284415 -1.277876 8 1 0 -1.616635 2.111471 0.136558 9 6 0 1.417362 0.029378 -0.289123 10 1 0 1.871034 -0.021722 -1.263265 11 6 0 1.276284 1.195129 0.309219 12 6 0 0.763378 -1.223690 0.220335 13 1 0 0.828538 1.284413 1.277876 14 1 0 1.616640 2.111468 -0.136558 15 1 0 0.805837 -1.272292 1.301811 16 1 0 1.240232 -2.111648 -0.177546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502472 2.207418 0.000000 4 C 1.317912 2.075370 2.474198 0.000000 5 H 2.144616 3.046011 1.083400 2.700875 0.000000 6 H 2.151236 2.438132 1.083590 3.342606 1.755481 7 H 2.092203 3.041411 2.722723 1.070861 2.556918 8 H 2.097161 2.425837 3.461027 1.074354 3.765121 9 C 2.893101 3.636766 2.516058 2.935149 2.768122 10 H 3.636766 4.515132 3.077754 3.506641 2.954836 11 C 2.935149 3.506641 3.208012 2.626415 3.608159 12 C 2.516058 3.077753 1.589083 3.208012 2.186718 13 H 2.756230 2.998980 3.327073 2.637632 3.982801 14 H 3.704249 4.321326 4.098144 3.039487 4.321578 15 H 2.768122 2.954836 2.186718 3.608159 3.062082 16 H 3.444502 4.015435 2.191978 4.157520 2.480907 6 7 8 9 10 6 H 0.000000 7 H 3.717657 0.000000 8 H 4.240056 1.818171 0.000000 9 C 3.444502 2.756230 3.704249 0.000000 10 H 4.015435 2.998980 4.321326 1.075816 0.000000 11 C 4.157520 2.637632 3.039487 1.317912 2.075370 12 C 2.191978 3.327073 4.098144 1.502472 2.207418 13 H 4.125987 3.045941 2.822323 2.092203 3.041411 14 H 5.108335 2.822323 3.244790 2.097161 2.425837 15 H 2.480907 3.982801 4.321578 2.144616 3.046011 16 H 2.505756 4.125987 5.108335 2.151236 2.438132 11 12 13 14 15 11 C 0.000000 12 C 2.474198 0.000000 13 H 1.070861 2.722723 0.000000 14 H 1.074354 3.461027 1.818171 0.000000 15 H 2.700875 1.083400 2.556918 3.765121 0.000000 16 H 3.342606 1.083590 3.717658 4.240056 1.755481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841919 3.7462637 2.3586928 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 229.9227035932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.671718753 A.U. after 10 cycles Convg = 0.8824D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.86D-08. Inverted reduced A of dimension 317 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 -0.002641830 -0.000473357 0.000284662 2 1 -0.000483860 -0.000379022 -0.000133701 3 6 0.002510819 0.001348176 -0.000213330 4 6 -0.017445408 -0.000591390 -0.002408762 5 1 0.000203861 0.000267470 -0.000023532 6 1 0.000139761 0.000060752 -0.000212597 7 1 -0.001045015 0.000294198 0.000057225 8 1 -0.002600261 -0.000526800 -0.000548607 9 6 0.002641829 -0.000473364 -0.000284663 10 1 0.000483859 -0.000379024 0.000133701 11 6 0.017445405 -0.000591432 0.002408762 12 6 -0.002510814 0.001348181 0.000213331 13 1 0.001045015 0.000294195 -0.000057225 14 1 0.002600259 -0.000526806 0.000548608 15 1 -0.000203860 0.000267471 0.000023532 16 1 -0.000139761 0.000060752 0.000212597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445408 RMS 0.003736338 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 = 3.76980 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422273 0.028338 0.289504 2 1 0 -1.880689 -0.029053 1.261109 3 6 0 -0.759850 -1.221281 -0.220974 4 6 0 -1.304691 1.193997 -0.313020 5 1 0 -0.802106 -1.266660 -1.302691 6 1 0 -1.237877 -2.110579 0.172909 7 1 0 -0.849206 1.289852 -1.277650 8 1 0 -1.667489 2.103941 0.128011 9 6 0 1.422273 0.028335 -0.289504 10 1 0 1.880689 -0.029057 -1.261109 11 6 0 1.304694 1.193994 0.313020 12 6 0 0.759847 -1.221283 0.220974 13 1 0 0.849209 1.289850 1.277650 14 1 0 1.667494 2.103937 -0.128011 15 1 0 0.802103 -1.266662 1.302691 16 1 0 1.237872 -2.110582 -0.172909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503643 2.207772 0.000000 4 C 1.317430 2.074971 2.477679 0.000000 5 H 2.143995 3.044353 1.083492 2.699421 0.000000 6 H 2.150015 2.435188 1.083746 3.340781 1.754848 7 H 2.091840 3.041178 2.725864 1.071058 2.557068 8 H 2.096268 2.424670 3.464492 1.074304 3.762546 9 C 2.902877 3.649281 2.515531 2.965747 2.766121 10 H 3.649281 4.528746 3.078266 3.541381 2.954789 11 C 2.965747 3.541381 3.221963 2.683434 3.619937 12 C 2.515531 3.078266 1.582655 3.221963 2.182501 13 H 2.779834 3.031851 3.337772 2.679310 3.990081 14 H 3.745543 4.366795 4.117975 3.113857 4.340475 15 H 2.766121 2.954789 2.182501 3.619937 3.059657 16 H 3.444587 4.014299 2.187249 4.171871 2.479944 6 7 8 9 10 6 H 0.000000 7 H 3.717273 0.000000 8 H 4.236598 1.818849 0.000000 9 C 3.444587 2.779834 3.745543 0.000000 10 H 4.014299 3.031851 4.366795 1.075851 0.000000 11 C 4.171871 2.679310 3.113857 1.317430 2.074971 12 C 2.187249 3.337772 4.117975 1.503643 2.207772 13 H 4.139964 3.068252 2.884126 2.091840 3.041178 14 H 5.127756 2.884126 3.344796 2.096268 2.424670 15 H 2.479944 3.990081 4.340475 2.143995 3.044353 16 H 2.499785 4.139964 5.127756 2.150015 2.435188 11 12 13 14 15 11 C 0.000000 12 C 2.477679 0.000000 13 H 1.071058 2.725864 0.000000 14 H 1.074304 3.464492 1.818849 0.000000 15 H 2.699421 1.083492 2.557068 3.762546 0.000000 16 H 3.340781 1.083746 3.717273 4.236598 1.754848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942453 3.6787837 2.3352123 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 229.3991994789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.674229379 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= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.81D-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 -0.003011826 -0.000499937 0.000109011 2 1 -0.000429042 -0.000347006 -0.000106374 3 6 0.001603134 0.001429316 -0.000501633 4 6 -0.015368867 -0.000660617 -0.001839839 5 1 0.000172296 0.000272843 -0.000047695 6 1 0.000098696 0.000053029 -0.000234939 7 1 -0.001021201 0.000258403 0.000024356 8 1 -0.002223443 -0.000506005 -0.000432532 9 6 0.003011825 -0.000499945 -0.000109012 10 1 0.000429042 -0.000347007 0.000106374 11 6 0.015368864 -0.000660654 0.001839839 12 6 -0.001603129 0.001429319 0.000501634 13 1 0.001021201 0.000258400 -0.000024356 14 1 0.002223442 -0.000506010 0.000432532 15 1 -0.000172295 0.000272843 0.000047695 16 1 -0.000098696 0.000053029 0.000234939 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368867 RMS 0.003299040 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08406 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428321 0.027110 0.289655 2 1 0 -1.890307 -0.036700 1.259211 3 6 0 -0.757163 -1.218431 -0.222158 4 6 0 -1.333041 1.192623 -0.316327 5 1 0 -0.798291 -1.260202 -1.304144 6 1 0 -1.235816 -2.109557 0.167205 7 1 0 -0.871904 1.295215 -1.277816 8 1 0 -1.716826 2.095799 0.120683 9 6 0 1.428321 0.027107 -0.289655 10 1 0 1.890307 -0.036704 -1.259211 11 6 0 1.333043 1.192620 0.316327 12 6 0 0.757160 -1.218433 0.222158 13 1 0 0.871907 1.295213 1.277816 14 1 0 1.716831 2.095795 -0.120683 15 1 0 0.798289 -1.260203 1.304144 16 1 0 1.235812 -2.109560 -0.167205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504585 2.207931 0.000000 4 C 1.317085 2.074633 2.480662 0.000000 5 H 2.143432 3.043065 1.083572 2.697793 0.000000 6 H 2.148813 2.432606 1.083891 3.338809 1.754337 7 H 2.091567 3.040995 2.728735 1.071276 2.556612 8 H 2.095534 2.423612 3.467364 1.074242 3.759864 9 C 2.914790 3.662833 2.516398 2.997375 2.764806 10 H 3.662833 4.542631 3.079132 3.576345 2.954239 11 C 2.997375 3.576345 3.236061 2.740120 3.631094 12 C 2.516398 3.079132 1.578160 3.236061 2.179626 13 H 2.806349 3.066621 3.349955 2.722794 3.998277 14 H 3.786795 4.411699 4.137032 3.186803 4.357652 15 H 2.764806 2.954239 2.179626 3.631094 3.058142 16 H 3.445530 4.012983 2.183822 4.186365 2.480245 6 7 8 9 10 6 H 0.000000 7 H 3.716583 0.000000 8 H 4.233031 1.819512 0.000000 9 C 3.445530 2.806349 3.786795 0.000000 10 H 4.012983 3.066621 4.411699 1.075892 0.000000 11 C 4.186365 2.722794 3.186803 1.317085 2.074633 12 C 2.183822 3.349955 4.137032 1.504585 2.207931 13 H 4.155529 3.093886 2.946427 2.091567 3.040995 14 H 5.146454 2.946427 3.442130 2.095534 2.423612 15 H 2.480245 3.998277 4.357652 2.143432 3.043065 16 H 2.494148 4.155528 5.146454 2.148813 2.432606 11 12 13 14 15 11 C 0.000000 12 C 2.480662 0.000000 13 H 1.071276 2.728735 0.000000 14 H 1.074242 3.467364 1.819512 0.000000 15 H 2.697793 1.083572 2.556612 3.759864 0.000000 16 H 3.338809 1.083891 3.716583 4.233031 1.754337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063356 3.6096183 2.3110415 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 228.8546418518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.676442927 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= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.83D-08. Inverted reduced A of dimension 315 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 -0.003138179 -0.000520726 -0.000013870 2 1 -0.000373059 -0.000318512 -0.000083570 3 6 0.001128174 0.001467831 -0.000690226 4 6 -0.013511707 -0.000703748 -0.001379043 5 1 0.000162482 0.000274721 -0.000062328 6 1 0.000083163 0.000046905 -0.000252246 7 1 -0.000972975 0.000222176 0.000004703 8 1 -0.001888535 -0.000468624 -0.000329691 9 6 0.003138178 -0.000520734 0.000013870 10 1 0.000373058 -0.000318513 0.000083570 11 6 0.013511704 -0.000703780 0.001379043 12 6 -0.001128169 0.001467833 0.000690226 13 1 0.000972976 0.000222173 -0.000004703 14 1 0.001888533 -0.000468628 0.000329691 15 1 -0.000162482 0.000274722 0.000062328 16 1 -0.000083163 0.000046905 0.000252246 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511707 RMS 0.002917644 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 = 4.39835 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435239 0.025684 0.289605 2 1 0 -1.899674 -0.044694 1.257588 3 6 0 -0.754913 -1.215150 -0.223864 4 6 0 -1.361284 1.191022 -0.319153 5 1 0 -0.794049 -1.252853 -1.306145 6 1 0 -1.233767 -2.108579 0.160327 7 1 0 -0.896300 1.300438 -1.278288 8 1 0 -1.764460 2.087200 0.114634 9 6 0 1.435239 0.025681 -0.289605 10 1 0 1.899674 -0.044699 -1.257588 11 6 0 1.361287 1.191019 0.319153 12 6 0 0.754910 -1.215151 0.223864 13 1 0 0.896303 1.300436 1.278288 14 1 0 1.764465 2.087196 -0.114634 15 1 0 0.794046 -1.252855 1.306145 16 1 0 1.233762 -2.108582 -0.160327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505378 2.207973 0.000000 4 C 1.316840 2.074360 2.483230 0.000000 5 H 2.142942 3.042167 1.083644 2.696004 0.000000 6 H 2.147646 2.430439 1.084029 3.336694 1.753898 7 H 2.091349 3.040857 2.731297 1.071505 2.555490 8 H 2.094958 2.422726 3.469767 1.074177 3.757162 9 C 2.928332 3.677011 2.518084 3.029758 2.763644 10 H 3.677011 4.556442 3.079834 3.611304 2.952650 11 C 3.029758 3.611304 3.250049 2.796396 3.641370 12 C 2.518084 3.079834 1.574810 3.250049 2.177526 13 H 2.835238 3.102788 3.363205 2.767758 4.006977 14 H 3.827708 4.455768 4.155079 3.258108 4.372827 15 H 2.763644 2.952650 2.177526 3.641370 3.057139 16 H 3.446897 4.011052 2.181075 4.200819 2.481368 6 7 8 9 10 6 H 0.000000 7 H 3.715494 0.000000 8 H 4.229455 1.820145 0.000000 9 C 3.446897 2.835238 3.827708 0.000000 10 H 4.011052 3.102788 4.455768 1.075939 0.000000 11 C 4.200819 2.767758 3.258108 1.316840 2.074360 12 C 2.181075 3.363205 4.155079 1.505378 2.207973 13 H 4.172340 3.122419 3.008778 2.091349 3.040857 14 H 5.164255 3.008778 3.536365 2.094958 2.422726 15 H 2.481368 4.006977 4.372827 2.142942 3.042167 16 H 2.488276 4.172340 5.164255 2.147646 2.430439 11 12 13 14 15 11 C 0.000000 12 C 2.483230 0.000000 13 H 1.071505 2.731297 0.000000 14 H 1.074177 3.469767 1.820145 0.000000 15 H 2.696004 1.083644 2.555490 3.757162 0.000000 16 H 3.336694 1.084029 3.715494 4.229455 1.753898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203939 3.5401576 2.2866560 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 228.3050346271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.678394217 A.U. after 10 cycles Convg = 0.7203D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.84D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075770 -0.000531792 -0.000098606 2 1 -0.000315316 -0.000292560 -0.000064555 3 6 0.000866628 0.001469519 -0.000830745 4 6 -0.011858085 -0.000726295 -0.001009625 5 1 0.000162502 0.000275270 -0.000071870 6 1 0.000076461 0.000042912 -0.000267316 7 1 -0.000912857 0.000189398 -0.000006778 8 1 -0.001600426 -0.000426431 -0.000242597 9 6 0.003075769 -0.000531800 0.000098605 10 1 0.000315316 -0.000292561 0.000064555 11 6 0.011858082 -0.000726323 0.001009625 12 6 -0.000866624 0.001469520 0.000830745 13 1 0.000912858 0.000189396 0.000006778 14 1 0.001600425 -0.000426435 0.000242597 15 1 -0.000162501 0.000275270 0.000071870 16 1 -0.000076461 0.000042913 0.000267316 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858085 RMS 0.002578449 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 = 4.71266 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442758 0.024059 0.289379 2 1 0 -1.908523 -0.053050 1.256265 3 6 0 -0.752873 -1.211459 -0.226118 4 6 0 -1.389398 1.189207 -0.321516 5 1 0 -0.789144 -1.244524 -1.308717 6 1 0 -1.231641 -2.107632 0.152121 7 1 0 -0.922198 1.305512 -1.279023 8 1 0 -1.810396 2.078233 0.109895 9 6 0 1.442758 0.024055 -0.289379 10 1 0 1.908523 -0.053054 -1.256265 11 6 0 1.389401 1.189204 0.321516 12 6 0 0.752871 -1.211460 0.226118 13 1 0 0.922201 1.305510 1.279023 14 1 0 1.810400 2.078228 -0.109895 15 1 0 0.789141 -1.244526 1.308718 16 1 0 1.231636 -2.107635 -0.152121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506048 2.207917 0.000000 4 C 1.316667 2.074147 2.485450 0.000000 5 H 2.142528 3.041670 1.083712 2.694053 0.000000 6 H 2.146513 2.428706 1.084163 3.334422 1.753513 7 H 2.091170 3.040758 2.733573 1.071738 2.553678 8 H 2.094517 2.422016 3.471790 1.074114 3.754481 9 C 2.942986 3.691348 2.520177 3.062633 2.762197 10 H 3.691348 4.569754 3.079957 3.645991 2.949535 11 C 3.062633 3.645991 3.263805 2.852229 3.650582 12 C 2.520177 3.079957 1.572190 3.263805 2.175918 13 H 2.866102 3.139936 3.377344 2.814025 4.015940 14 H 3.868084 4.498792 4.172040 3.327740 4.385829 15 H 2.762197 2.949535 2.175918 3.650582 3.056460 16 H 3.448394 4.008175 2.178735 4.215173 2.483189 6 7 8 9 10 6 H 0.000000 7 H 3.713958 0.000000 8 H 4.225897 1.820737 0.000000 9 C 3.448394 2.866102 3.868084 0.000000 10 H 4.008175 3.139936 4.498792 1.075988 0.000000 11 C 4.215173 2.814025 3.327740 1.316667 2.074147 12 C 2.178735 3.377344 4.172040 1.506048 2.207917 13 H 4.190284 3.153633 3.071000 2.091170 3.040758 14 H 5.181129 3.071000 3.627461 2.094517 2.422016 15 H 2.483189 4.015940 4.385828 2.142528 3.041670 16 H 2.481994 4.190284 5.181129 2.146513 2.428706 11 12 13 14 15 11 C 0.000000 12 C 2.485450 0.000000 13 H 1.071738 2.733573 0.000000 14 H 1.074114 3.471790 1.820737 0.000000 15 H 2.694053 1.083712 2.553678 3.754481 0.000000 16 H 3.334422 1.084163 3.713958 4.225897 1.753513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363111 3.4713419 2.2623913 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 227.7608462579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.680113233 A.U. after 10 cycles Convg = 0.6665D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.92D-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 -0.002885000 -0.000529961 -0.000157724 2 1 -0.000256672 -0.000267838 -0.000048471 3 6 0.000712656 0.001438032 -0.000943028 4 6 -0.010391356 -0.000732013 -0.000716050 5 1 0.000166143 0.000274650 -0.000077746 6 1 0.000071735 0.000040926 -0.000280674 7 1 -0.000848850 0.000160915 -0.000013428 8 1 -0.001355402 -0.000384693 -0.000170359 9 6 0.002884999 -0.000529967 0.000157723 10 1 0.000256671 -0.000267839 0.000048471 11 6 0.010391353 -0.000732037 0.000716050 12 6 -0.000712652 0.001438033 0.000943028 13 1 0.000848851 0.000160913 0.000013428 14 1 0.001355401 -0.000384696 0.000170359 15 1 -0.000166142 0.000274650 0.000077746 16 1 -0.000071735 0.000040926 0.000280674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391356 RMS 0.002275030 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02698 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450628 0.022238 0.288989 2 1 0 -1.916559 -0.061753 1.255280 3 6 0 -0.750908 -1.207390 -0.228965 4 6 0 -1.417365 1.187189 -0.323439 5 1 0 -0.783410 -1.235131 -1.311897 6 1 0 -1.229443 -2.106704 0.142427 7 1 0 -0.949499 1.310446 -1.280011 8 1 0 -1.854692 2.068948 0.106484 9 6 0 1.450628 0.022235 -0.288989 10 1 0 1.916559 -0.061757 -1.255280 11 6 0 1.417368 1.187186 0.323439 12 6 0 0.750906 -1.207392 0.228965 13 1 0 0.949502 1.310444 1.280011 14 1 0 1.854697 2.068943 -0.106484 15 1 0 0.783407 -1.235133 1.311897 16 1 0 1.229438 -2.106707 -0.142427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506609 2.207761 0.000000 4 C 1.316543 2.073983 2.487388 0.000000 5 H 2.142194 3.041586 1.083775 2.691948 0.000000 6 H 2.145413 2.427426 1.084293 3.331978 1.753181 7 H 2.091022 3.040697 2.735624 1.071970 2.551189 8 H 2.094182 2.421455 3.473507 1.074052 3.751851 9 C 2.958267 3.705371 2.522368 3.095753 2.760115 10 H 3.705371 4.582108 3.079153 3.680115 2.944460 11 C 3.095753 3.680115 3.277280 2.907604 3.658602 12 C 2.522368 3.079153 1.570078 3.277280 2.174661 13 H 2.898658 3.177710 3.392328 2.861521 4.025037 14 H 3.907758 4.540555 4.187904 3.395725 4.396537 15 H 2.760115 2.944460 2.174661 3.658602 3.056012 16 H 3.449823 4.004088 2.176702 4.229430 2.485731 6 7 8 9 10 6 H 0.000000 7 H 3.711955 0.000000 8 H 4.222356 1.821282 0.000000 9 C 3.449823 2.898658 3.907758 0.000000 10 H 4.004088 3.177710 4.540555 1.076041 0.000000 11 C 4.229430 2.861521 3.395725 1.316543 2.073983 12 C 2.176702 3.392328 4.187904 1.506609 2.207761 13 H 4.209370 3.187462 3.133049 2.091022 3.040697 14 H 5.197105 3.133049 3.715497 2.094182 2.421455 15 H 2.485731 4.025037 4.396537 2.142194 3.041586 16 H 2.475326 4.209370 5.197105 2.145413 2.427426 11 12 13 14 15 11 C 0.000000 12 C 2.487388 0.000000 13 H 1.071970 2.735624 0.000000 14 H 1.074052 3.473507 1.821282 0.000000 15 H 2.691948 1.083775 2.551189 3.751851 0.000000 16 H 3.331978 1.084293 3.711955 4.222356 1.753181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539412 3.4038256 2.2384893 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 227.2289627254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.681626598 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002617570 -0.000514740 -0.000200175 2 1 -0.000198963 -0.000243548 -0.000035015 3 6 0.000616748 0.001379595 -0.001031391 4 6 -0.009094420 -0.000725132 -0.000485391 5 1 0.000170207 0.000272249 -0.000080025 6 1 0.000067234 0.000040759 -0.000291480 7 1 -0.000785411 0.000136240 -0.000017051 8 1 -0.001147641 -0.000345408 -0.000111238 9 6 0.002617569 -0.000514747 0.000200175 10 1 0.000198962 -0.000243548 0.000035015 11 6 0.009094418 -0.000725153 0.000485391 12 6 -0.000616744 0.001379596 0.001031391 13 1 0.000785411 0.000136238 0.000017051 14 1 0.001147640 -0.000345410 0.000111238 15 1 -0.000170206 0.000272249 0.000080025 16 1 -0.000067234 0.000040759 0.000291480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094420 RMS 0.002003739 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34129 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458628 0.020237 0.288441 2 1 0 -1.923496 -0.070760 1.254671 3 6 0 -0.748929 -1.202981 -0.232443 4 6 0 -1.445171 1.184977 -0.324951 5 1 0 -0.776734 -1.224617 -1.315705 6 1 0 -1.227205 -2.105776 0.131124 7 1 0 -0.978157 1.315248 -1.281265 8 1 0 -1.897414 2.059381 0.104414 9 6 0 1.458628 0.020234 -0.288441 10 1 0 1.923496 -0.070764 -1.254671 11 6 0 1.445174 1.184974 0.324951 12 6 0 0.748926 -1.202983 0.232443 13 1 0 0.978160 1.315246 1.281265 14 1 0 1.897418 2.059377 -0.104414 15 1 0 0.776731 -1.224619 1.315705 16 1 0 1.227200 -2.105778 -0.131124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.507068 2.207496 0.000000 4 C 1.316453 2.073855 2.489107 0.000000 5 H 2.141944 3.041921 1.083836 2.689711 0.000000 6 H 2.144349 2.426617 1.084419 3.329349 1.752906 7 H 2.090905 3.040667 2.737527 1.072198 2.548073 8 H 2.093922 2.421006 3.474982 1.073993 3.749308 9 C 2.973747 3.718633 2.524420 3.128899 2.757131 10 H 3.718633 4.593054 3.077129 3.713379 2.937064 11 C 3.128899 3.713379 3.290456 2.962510 3.665345 12 C 2.524420 3.077129 1.568340 3.290456 2.173677 13 H 2.932693 3.215794 3.408169 2.910229 4.034206 14 H 3.946577 4.580828 4.202681 3.462097 4.404876 15 H 2.757131 2.937064 2.173677 3.665345 3.055745 16 H 3.451035 3.998576 2.174947 4.243607 2.489062 6 7 8 9 10 6 H 0.000000 7 H 3.709484 0.000000 8 H 4.218818 1.821778 0.000000 9 C 3.451035 2.932693 3.946577 0.000000 10 H 3.998576 3.215794 4.580828 1.076097 0.000000 11 C 4.243607 2.910229 3.462097 1.316453 2.073855 12 C 2.174947 3.408169 4.202681 1.507068 2.207496 13 H 4.229639 3.223932 3.194940 2.090905 3.040667 14 H 5.212221 3.194940 3.800574 2.093922 2.421006 15 H 2.489062 4.034206 4.404876 2.141944 3.041921 16 H 2.468375 4.229639 5.212220 2.144349 2.426617 11 12 13 14 15 11 C 0.000000 12 C 2.489107 0.000000 13 H 1.072198 2.737527 0.000000 14 H 1.073993 3.474982 1.821778 0.000000 15 H 2.689711 1.083836 2.548073 3.749308 0.000000 16 H 3.329349 1.084419 3.709484 4.218818 1.752906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731279 3.3380737 2.2151305 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 226.7141431840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.682958221 A.U. after 10 cycles Convg = 0.6121D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.79D-08. Inverted reduced A of dimension 316 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 -0.002313702 -0.000487257 -0.000231281 2 1 -0.000144424 -0.000219356 -0.000024359 3 6 0.000553677 0.001301776 -0.001094151 4 6 -0.007950273 -0.000709992 -0.000307369 5 1 0.000172805 0.000267390 -0.000078405 6 1 0.000063050 0.000042285 -0.000298464 7 1 -0.000724556 0.000114500 -0.000018383 8 1 -0.000971625 -0.000309331 -0.000063764 9 6 0.002313701 -0.000487263 0.000231281 10 1 0.000144423 -0.000219357 0.000024359 11 6 0.007950271 -0.000710010 0.000307369 12 6 -0.000553674 0.001301776 0.001094151 13 1 0.000724556 0.000114498 0.000018383 14 1 0.000971624 -0.000309334 0.000063764 15 1 -0.000172805 0.000267390 0.000078405 16 1 -0.000063050 0.000042285 0.000298464 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950273 RMS 0.001761889 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65561 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466572 0.018077 0.287734 2 1 0 -1.929091 -0.080004 1.254464 3 6 0 -0.746874 -1.198269 -0.236567 4 6 0 -1.472799 1.182576 -0.326084 5 1 0 -0.769057 -1.212968 -1.320134 6 1 0 -1.224953 -2.104824 0.118155 7 1 0 -1.008142 1.319908 -1.282806 8 1 0 -1.938625 2.049559 0.103670 9 6 0 1.466572 0.018073 -0.287734 10 1 0 1.929091 -0.080008 -1.254464 11 6 0 1.472802 1.182573 0.326084 12 6 0 0.746871 -1.198270 0.236567 13 1 0 1.008145 1.319906 1.282806 14 1 0 1.938630 2.049555 -0.103670 15 1 0 0.769054 -1.212970 1.320134 16 1 0 1.224948 -2.104826 -0.118155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207109 0.000000 4 C 1.316385 2.073750 2.490663 0.000000 5 H 2.141784 3.042670 1.083893 2.687382 0.000000 6 H 2.143325 2.426294 1.084541 3.326526 1.752690 7 H 2.090818 3.040664 2.739360 1.072419 2.544410 8 H 2.093713 2.420631 3.476265 1.073938 3.746891 9 C 2.989063 3.730754 2.526153 3.161873 2.753062 10 H 3.730754 4.602205 3.073664 3.745513 2.927100 11 C 3.161873 3.745513 3.303323 3.016933 3.670774 12 C 2.526153 3.073664 1.566886 3.303323 2.172918 13 H 2.968022 3.253907 3.424878 2.960147 4.043414 14 H 3.984407 4.619395 4.216391 3.526892 4.410829 15 H 2.753062 2.927100 2.172918 3.670774 3.055618 16 H 3.451919 3.991486 2.173465 4.257709 2.493235 6 7 8 9 10 6 H 0.000000 7 H 3.706547 0.000000 8 H 4.215262 1.822225 0.000000 9 C 3.451919 2.968022 3.984407 0.000000 10 H 3.991486 3.253907 4.619395 1.076155 0.000000 11 C 4.257709 2.960147 3.526892 1.316385 2.073750 12 C 2.173465 3.424878 4.216391 1.507433 2.207109 13 H 4.251107 3.263094 3.256718 2.090818 3.040664 14 H 5.226502 3.256718 3.882795 2.093713 2.420631 15 H 2.493235 4.043414 4.410829 2.141784 3.042670 16 H 2.461272 4.251107 5.226502 2.143325 2.426294 11 12 13 14 15 11 C 0.000000 12 C 2.490663 0.000000 13 H 1.072419 2.739360 0.000000 14 H 1.073938 3.476265 1.822225 0.000000 15 H 2.687382 1.083893 2.544410 3.746891 0.000000 16 H 3.326526 1.084541 3.706547 4.215262 1.752690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937316 3.2744049 2.1924475 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 226.2197450314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.684129545 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.75D-08. Inverted reduced A of dimension 316 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 -0.002003265 -0.000449166 -0.000253576 2 1 -0.000095205 -0.000195204 -0.000016826 3 6 0.000508708 0.001211633 -0.001128041 4 6 -0.006942568 -0.000690214 -0.000173920 5 1 0.000172674 0.000259553 -0.000072713 6 1 0.000059630 0.000045333 -0.000300415 7 1 -0.000666808 0.000094862 -0.000017615 8 1 -0.000822639 -0.000276785 -0.000026931 9 6 0.002003264 -0.000449170 0.000253576 10 1 0.000095205 -0.000195204 0.000016826 11 6 0.006942566 -0.000690230 0.000173920 12 6 -0.000508705 0.001211633 0.001128041 13 1 0.000666808 0.000094860 0.000017615 14 1 0.000822638 -0.000276787 0.000026931 15 1 -0.000172674 0.000259553 0.000072713 16 1 -0.000059630 0.000045333 0.000300415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942568 RMS 0.001547015 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96993 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474317 0.015788 0.286871 2 1 0 -1.933185 -0.089393 1.254663 3 6 0 -0.744703 -1.193288 -0.241321 4 6 0 -1.500234 1.179986 -0.326882 5 1 0 -0.760386 -1.200222 -1.325133 6 1 0 -1.222699 -2.103815 0.103560 7 1 0 -1.039406 1.324395 -1.284651 8 1 0 -1.978402 2.039500 0.104190 9 6 0 1.474317 0.015784 -0.286871 10 1 0 1.933184 -0.089398 -1.254663 11 6 0 1.500236 1.179983 0.326882 12 6 0 0.744701 -1.193290 0.241321 13 1 0 1.039409 1.324393 1.284651 14 1 0 1.978406 2.039496 -0.104190 15 1 0 0.760383 -1.200224 1.325133 16 1 0 1.222695 -2.103818 -0.103560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206590 0.000000 4 C 1.316329 2.073658 2.492103 0.000000 5 H 2.141713 3.043805 1.083948 2.685008 0.000000 6 H 2.142342 2.426463 1.084658 3.323501 1.752535 7 H 2.090761 3.040683 2.741189 1.072631 2.540312 8 H 2.093534 2.420293 3.477400 1.073887 3.744640 9 C 3.003934 3.741451 2.527446 3.194514 2.747828 10 H 3.741451 4.609287 3.068635 3.776304 2.914484 11 C 3.194514 3.776304 3.315874 3.070868 3.674907 12 C 2.527446 3.068635 1.565652 3.315874 2.172351 13 H 3.004469 3.291809 3.442436 3.011259 4.052643 14 H 4.021147 4.656092 4.229069 3.590165 4.414460 15 H 2.747828 2.914484 2.172351 3.674907 3.055593 16 H 3.452395 3.982744 2.172256 4.271719 2.498266 6 7 8 9 10 6 H 0.000000 7 H 3.703154 0.000000 8 H 4.211668 1.822626 0.000000 9 C 3.452395 3.004469 4.021147 0.000000 10 H 3.982744 3.291809 4.656092 1.076218 0.000000 11 C 4.271719 3.011259 3.590165 1.316329 2.073658 12 C 2.172256 3.442436 4.229069 1.507709 2.206590 13 H 4.273725 3.304964 3.318441 2.090761 3.040683 14 H 5.239968 3.318441 3.962291 2.093534 2.420293 15 H 2.498266 4.052643 4.414460 2.141713 3.043805 16 H 2.454149 4.273725 5.239968 2.142342 2.426463 11 12 13 14 15 11 C 0.000000 12 C 2.492103 0.000000 13 H 1.072631 2.741189 0.000000 14 H 1.073887 3.477400 1.822626 0.000000 15 H 2.685008 1.083948 2.540312 3.744640 0.000000 16 H 3.323501 1.084658 3.703154 4.211668 1.752535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156461 3.2130019 2.1705256 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 225.7479000612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.685159560 A.U. after 10 cycles Convg = 0.4771D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-15 1.64D-08. Inverted reduced A of dimension 315 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 -0.001707378 -0.000402183 -0.000267939 2 1 -0.000053036 -0.000171167 -0.000012589 3 6 0.000472271 0.001114842 -0.001130260 4 6 -0.006055813 -0.000668293 -0.000078580 5 1 0.000168972 0.000248398 -0.000063171 6 1 0.000057248 0.000049571 -0.000296380 7 1 -0.000611898 0.000076701 -0.000014844 8 1 -0.000696658 -0.000247858 0.000000027 9 6 0.001707377 -0.000402187 0.000267939 10 1 0.000053035 -0.000171168 0.000012589 11 6 0.006055811 -0.000668307 0.000078580 12 6 -0.000472268 0.001114843 0.001130260 13 1 0.000611899 0.000076699 0.000014844 14 1 0.000696658 -0.000247860 -0.000000027 15 1 -0.000168972 0.000248398 0.000063171 16 1 -0.000057248 0.000049571 0.000296380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055813 RMS 0.001356545 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 = 6.28425 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481767 0.013408 0.285856 2 1 0 -1.935718 -0.098818 1.255247 3 6 0 -0.742399 -1.188072 -0.246642 4 6 0 -1.527468 1.177200 -0.327405 5 1 0 -0.750801 -1.186473 -1.330608 6 1 0 -1.220435 -2.102710 0.087484 7 1 0 -1.071873 1.328652 -1.286812 8 1 0 -2.016849 2.029215 0.105849 9 6 0 1.481767 0.013404 -0.285856 10 1 0 1.935718 -0.098823 -1.255247 11 6 0 1.527470 1.177196 0.327405 12 6 0 0.742396 -1.188073 0.246643 13 1 0 1.071876 1.328650 1.286812 14 1 0 2.016853 2.029210 -0.105849 15 1 0 0.750798 -1.186475 1.330609 16 1 0 1.220430 -2.102712 -0.087484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205937 0.000000 4 C 1.316279 2.073567 2.493464 0.000000 5 H 2.141724 3.045270 1.084000 2.682644 0.000000 6 H 2.141401 2.427114 1.084768 3.320272 1.752436 7 H 2.090733 3.040718 2.743065 1.072831 2.535914 8 H 2.093369 2.419963 3.478420 1.073840 3.742584 9 C 3.018175 3.750573 2.528239 3.226707 2.741454 10 H 3.750573 4.614174 3.062035 3.805625 2.899318 11 C 3.226707 3.805625 3.328112 3.124328 3.677834 12 C 2.528239 3.062035 1.564591 3.328112 2.171949 13 H 3.041852 3.329307 3.460775 3.063531 4.061882 14 H 4.056751 4.690833 4.240778 3.652016 4.415944 15 H 2.741454 2.899318 2.171949 3.677834 3.055630 16 H 3.452421 3.972379 2.171312 4.285595 2.504118 6 7 8 9 10 6 H 0.000000 7 H 3.699325 0.000000 8 H 4.208017 1.822984 0.000000 9 C 3.452421 3.041852 4.056751 0.000000 10 H 3.972379 3.329307 4.690833 1.076284 0.000000 11 C 4.285595 3.063531 3.652016 1.316279 2.073567 12 C 2.171312 3.460775 4.240778 1.507903 2.205937 13 H 4.297360 3.349507 3.380190 2.090733 3.040718 14 H 5.252635 3.380190 4.039253 2.093369 2.419963 15 H 2.504118 4.061882 4.415944 2.141724 3.045270 16 H 2.447128 4.297360 5.252635 2.141401 2.427114 11 12 13 14 15 11 C 0.000000 12 C 2.493464 0.000000 13 H 1.072831 2.743065 0.000000 14 H 1.073840 3.478420 1.822984 0.000000 15 H 2.682644 1.084000 2.535914 3.742584 0.000000 16 H 3.320272 1.084768 3.699325 4.208017 1.752436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388093 3.1539108 2.1493961 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 225.2994329819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686064694 A.U. after 9 cycles Convg = 0.8024D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-15 1.57D-08. Inverted reduced A of dimension 315 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 -0.001439593 -0.000348003 -0.000274547 2 1 -0.000019018 -0.000147389 -0.000011458 3 6 0.000437929 0.001015565 -0.001099597 4 6 -0.005275338 -0.000645621 -0.000015890 5 1 0.000161256 0.000233793 -0.000050515 6 1 0.000055849 0.000054448 -0.000285786 7 1 -0.000559232 0.000059631 -0.000010355 8 1 -0.000590188 -0.000222416 0.000017904 9 6 0.001439593 -0.000348006 0.000274547 10 1 0.000019018 -0.000147389 0.000011457 11 6 0.005275336 -0.000645633 0.000015890 12 6 -0.000437926 0.001015565 0.001099597 13 1 0.000559232 0.000059629 0.000010355 14 1 0.000590187 -0.000222417 -0.000017904 15 1 -0.000161255 0.000233794 0.000050515 16 1 -0.000055848 0.000054448 0.000285786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275338 RMS 0.001187700 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 = 6.59856 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488877 0.010983 0.284701 2 1 0 -1.936745 -0.108150 1.256172 3 6 0 -0.739963 -1.182647 -0.252430 4 6 0 -1.554511 1.174203 -0.327727 5 1 0 -0.740461 -1.171873 -1.336423 6 1 0 -1.218136 -2.101459 0.070186 7 1 0 -1.105437 1.332600 -1.289293 8 1 0 -2.054110 2.018707 0.108457 9 6 0 1.488877 0.010980 -0.284701 10 1 0 1.936745 -0.108155 -1.256172 11 6 0 1.554513 1.174200 0.327727 12 6 0 0.739960 -1.182649 0.252430 13 1 0 1.105440 1.332598 1.289293 14 1 0 2.054115 2.018702 -0.108457 15 1 0 0.740459 -1.171875 1.336423 16 1 0 1.218131 -2.101462 -0.070186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205156 0.000000 4 C 1.316228 2.073469 2.494775 0.000000 5 H 2.141803 3.046991 1.084047 2.680340 0.000000 6 H 2.140498 2.428218 1.084872 3.316843 1.752385 7 H 2.090731 3.040761 2.745018 1.073017 2.531367 8 H 2.093204 2.419617 3.479352 1.073798 3.740742 9 C 3.031706 3.758107 2.528540 3.258397 2.734083 10 H 3.758107 4.616904 3.053980 3.833447 2.881904 11 C 3.258397 3.833447 3.340049 3.177365 3.679723 12 C 2.528540 3.053980 1.563667 3.340049 2.171685 13 H 3.079992 3.366265 3.479781 3.116918 4.071131 14 H 4.091247 4.723630 4.251615 3.712605 4.415578 15 H 2.734083 2.881904 2.171685 3.679723 3.055688 16 H 3.451994 3.960525 2.170614 4.299285 2.510692 6 7 8 9 10 6 H 0.000000 7 H 3.695085 0.000000 8 H 4.204294 1.823302 0.000000 9 C 3.451994 3.079992 4.091247 0.000000 10 H 3.960525 3.366265 4.723630 1.076353 0.000000 11 C 4.299285 3.116918 3.712605 1.316228 2.073469 12 C 2.170614 3.479781 4.251615 1.508024 2.205156 13 H 4.321802 3.396628 3.442074 2.090731 3.040761 14 H 5.264529 3.442074 4.113947 2.093204 2.419617 15 H 2.510692 4.071131 4.415578 2.141803 3.046991 16 H 2.440307 4.321802 5.264529 2.140498 2.428218 11 12 13 14 15 11 C 0.000000 12 C 2.494775 0.000000 13 H 1.073017 2.745018 0.000000 14 H 1.073798 3.479352 1.823302 0.000000 15 H 2.680340 1.084047 2.531367 3.740742 0.000000 16 H 3.316843 1.084872 3.695085 4.204294 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632065 3.0970431 2.1290326 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 224.8737478819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.686858776 A.U. after 9 cycles Convg = 0.6162D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-15 1.50D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206857 -0.000288247 -0.000273473 2 1 0.000006542 -0.000124021 -0.000012803 3 6 0.000401480 0.000916668 -0.001037177 4 6 -0.004587254 -0.000622813 0.000019074 5 1 0.000149516 0.000215847 -0.000035957 6 1 0.000055069 0.000059202 -0.000268545 7 1 -0.000508280 0.000043441 -0.000004751 8 1 -0.000500057 -0.000200071 0.000027735 9 6 0.001206857 -0.000288249 0.000273473 10 1 -0.000006543 -0.000124021 0.000012803 11 6 0.004587253 -0.000622823 -0.000019073 12 6 -0.000401478 0.000916668 0.001037177 13 1 0.000508280 0.000043440 0.000004751 14 1 0.000500057 -0.000200072 -0.000027735 15 1 -0.000149515 0.000215848 0.000035957 16 1 -0.000055069 0.000059202 0.000268546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587254 RMS 0.001037592 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91289 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495653 0.008568 0.283428 2 1 0 -1.936408 -0.117244 1.257386 3 6 0 -0.737419 -1.177038 -0.258543 4 6 0 -1.581398 1.170976 -0.327944 5 1 0 -0.729592 -1.156624 -1.342410 6 1 0 -1.215767 -2.100016 0.052021 7 1 0 -1.139988 1.336134 -1.292108 8 1 0 -2.090377 2.007973 0.111758 9 6 0 1.495653 0.008565 -0.283428 10 1 0 1.936407 -0.117249 -1.257386 11 6 0 1.581401 1.170972 0.327944 12 6 0 0.737417 -1.177040 0.258543 13 1 0 1.139991 1.336132 1.292108 14 1 0 2.090382 2.007968 -0.111758 15 1 0 0.729590 -1.156626 1.342410 16 1 0 1.215762 -2.100019 -0.052021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204263 0.000000 4 C 1.316176 2.073358 2.496054 0.000000 5 H 2.141932 3.048877 1.084088 2.678140 0.000000 6 H 2.139629 2.429734 1.084968 3.313223 1.752368 7 H 2.090752 3.040808 2.747063 1.073188 2.526816 8 H 2.093033 2.419239 3.480217 1.073761 3.739119 9 C 3.044542 3.764170 2.528415 3.289593 2.725954 10 H 3.764170 4.617659 3.044698 3.859836 2.862706 11 C 3.289593 3.859836 3.351723 3.230091 3.680826 12 C 2.528415 3.044698 1.562856 3.351723 2.171540 13 H 3.118730 3.402607 3.499316 3.171404 4.080424 14 H 4.124732 4.754589 4.261721 3.772169 4.413775 15 H 2.725954 2.862706 2.171540 3.680826 3.055728 16 H 3.451150 3.947419 2.170129 4.312730 2.517837 6 7 8 9 10 6 H 0.000000 7 H 3.690468 0.000000 8 H 4.200486 1.823581 0.000000 9 C 3.451150 3.118730 4.124732 0.000000 10 H 3.947419 3.402607 4.754589 1.076423 0.000000 11 C 4.312730 3.171404 3.772169 1.316176 2.073358 12 C 2.170129 3.499316 4.261721 1.508082 2.204263 13 H 4.346783 3.446227 3.504265 2.090752 3.040808 14 H 5.275697 3.504265 4.186729 2.093033 2.419239 15 H 2.517837 4.080424 4.413775 2.141932 3.048877 16 H 2.433754 4.346783 5.275697 2.139629 2.429734 11 12 13 14 15 11 C 0.000000 12 C 2.496054 0.000000 13 H 1.073188 2.747063 0.000000 14 H 1.073761 3.480217 1.823581 0.000000 15 H 2.678140 1.084088 2.526816 3.739119 0.000000 16 H 3.313223 1.084968 3.690468 4.200486 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888728 3.0421812 2.1093502 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 224.4687860459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.687553336 A.U. after 9 cycles Convg = 0.5264D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-15 1.42D-08. Inverted reduced A of dimension 314 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 -0.001010359 -0.000224470 -0.000264970 2 1 0.000024069 -0.000101203 -0.000015721 3 6 0.000360775 0.000819948 -0.000946595 4 6 -0.003978426 -0.000600062 0.000031042 5 1 0.000134171 0.000194991 -0.000020998 6 1 0.000054321 0.000063030 -0.000245163 7 1 -0.000458634 0.000028043 0.000001195 8 1 -0.000423500 -0.000180271 0.000030800 9 6 0.001010359 -0.000224472 0.000264970 10 1 -0.000024069 -0.000101203 0.000015721 11 6 0.003978424 -0.000600071 -0.000031042 12 6 -0.000360773 0.000819948 0.000946595 13 1 0.000458634 0.000028042 -0.000001195 14 1 0.000423500 -0.000180272 -0.000030800 15 1 -0.000134171 0.000194991 0.000020998 16 1 -0.000054321 0.000063030 0.000245163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978426 RMS 0.000903404 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 = 7.22724 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502132 0.006225 0.282070 2 1 0 -1.934903 -0.125931 1.258841 3 6 0 -0.734811 -1.171265 -0.264811 4 6 0 -1.608186 1.167488 -0.328173 5 1 0 -0.718479 -1.140965 -1.348387 6 1 0 -1.213296 -2.098331 0.033427 7 1 0 -1.175420 1.339120 -1.295293 8 1 0 -2.125863 1.997010 0.115442 9 6 0 1.502132 0.006222 -0.282070 10 1 0 1.934903 -0.125935 -1.258841 11 6 0 1.608189 1.167485 0.328173 12 6 0 0.734808 -1.171266 0.264811 13 1 0 1.175423 1.339117 1.295293 14 1 0 2.125868 1.997005 -0.115442 15 1 0 0.718476 -1.140967 1.348387 16 1 0 1.213291 -2.098334 -0.033427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203284 0.000000 4 C 1.316121 2.073232 2.497312 0.000000 5 H 2.142089 3.050840 1.084123 2.676074 0.000000 6 H 2.138787 2.431609 1.085056 3.309421 1.752371 7 H 2.090794 3.040853 2.749193 1.073343 2.522387 8 H 2.092852 2.418823 3.481032 1.073727 3.737702 9 C 3.056771 3.768963 2.527980 3.320353 2.717385 10 H 3.768963 4.616722 3.034499 3.884915 2.842312 11 C 3.320353 3.884915 3.363187 3.282660 3.681464 12 C 2.527980 3.034499 1.562140 3.363187 2.171490 13 H 3.157930 3.438288 3.519224 3.227008 4.089831 14 H 4.157355 4.783866 4.271268 3.830994 4.411045 15 H 2.717385 2.842312 2.171490 3.681464 3.055721 16 H 3.449961 3.933377 2.169815 4.325876 2.525354 6 7 8 9 10 6 H 0.000000 7 H 3.685512 0.000000 8 H 4.196585 1.823824 0.000000 9 C 3.449961 3.157930 4.157355 0.000000 10 H 3.933377 3.438288 4.783866 1.076494 0.000000 11 C 4.325876 3.227008 3.830994 1.316121 2.073232 12 C 2.169815 3.519224 4.271268 1.508092 2.203284 13 H 4.371995 3.498229 3.566983 2.090794 3.040853 14 H 5.286204 3.566983 4.257995 2.092852 2.418823 15 H 2.525354 4.089831 4.411045 2.142089 3.050840 16 H 2.427507 4.371994 5.286204 2.138787 2.431609 11 12 13 14 15 11 C 0.000000 12 C 2.497312 0.000000 13 H 1.073343 2.749193 0.000000 14 H 1.073727 3.481032 1.823824 0.000000 15 H 2.676074 1.084123 2.522387 3.737702 0.000000 16 H 3.309421 1.085056 3.685512 4.196585 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158808 2.9890293 2.0902249 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 224.0814333441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688157784 A.U. after 9 cycles Convg = 0.5082D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.43D-08. Inverted reduced A of dimension 314 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 -0.000847005 -0.000158201 -0.000249637 2 1 0.000034731 -0.000079057 -0.000019182 3 6 0.000315340 0.000726517 -0.000833876 4 6 -0.003437002 -0.000577405 0.000024667 5 1 0.000116060 0.000171939 -0.000007196 6 1 0.000052951 0.000065154 -0.000216731 7 1 -0.000410281 0.000013391 0.000006663 8 1 -0.000358031 -0.000162332 0.000028631 9 6 0.000847005 -0.000158203 0.000249637 10 1 -0.000034731 -0.000079057 0.000019182 11 6 0.003437000 -0.000577413 -0.000024667 12 6 -0.000315339 0.000726518 0.000833876 13 1 0.000410281 0.000013390 -0.000006663 14 1 0.000358031 -0.000162333 -0.000028631 15 1 -0.000116060 0.000171939 0.000007196 16 1 -0.000052951 0.000065154 0.000216731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437002 RMS 0.000782709 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 = 7.54159 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508368 0.004027 0.280669 2 1 0 -1.932427 -0.134008 1.260521 3 6 0 -0.732196 -1.165347 -0.271046 4 6 0 -1.634949 1.163704 -0.328552 5 1 0 -0.707442 -1.125161 -1.354170 6 1 0 -1.210702 -2.096364 0.014892 7 1 0 -1.211666 1.341382 -1.298927 8 1 0 -2.160784 1.985820 0.119162 9 6 0 1.508368 0.004024 -0.280669 10 1 0 1.932426 -0.134012 -1.260521 11 6 0 1.634952 1.163700 0.328552 12 6 0 0.732193 -1.165349 0.271046 13 1 0 1.211669 1.341379 1.298927 14 1 0 2.160788 1.985815 -0.119162 15 1 0 0.707439 -1.125162 1.354170 16 1 0 1.210697 -2.096367 -0.014892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202251 0.000000 4 C 1.316064 2.073090 2.498549 0.000000 5 H 2.142253 3.052798 1.084151 2.674147 0.000000 6 H 2.137963 2.433787 1.085136 3.305448 1.752380 7 H 2.090854 3.040895 2.751385 1.073483 2.518160 8 H 2.092662 2.418371 3.481807 1.073697 3.736457 9 C 3.068517 3.772716 2.527380 3.350760 2.708740 10 H 3.772716 4.614405 3.023727 3.908811 2.821356 11 C 3.350760 3.908811 3.374518 3.335272 3.682017 12 C 2.527380 3.023727 1.561506 3.374518 2.171518 13 H 3.197493 3.473267 3.539365 3.283823 4.099479 14 H 4.189279 4.811609 4.280450 3.889388 4.407965 15 H 2.708740 2.821356 2.171518 3.682017 3.055649 16 H 3.448525 3.918769 2.169619 4.338680 2.533014 6 7 8 9 10 6 H 0.000000 7 H 3.680247 0.000000 8 H 4.192584 1.824034 0.000000 9 C 3.448525 3.197493 4.189279 0.000000 10 H 3.918769 3.473266 4.811609 1.076563 0.000000 11 C 4.338680 3.283823 3.889388 1.316064 2.073090 12 C 2.169619 3.539365 4.280450 1.508068 2.202251 13 H 4.397125 3.552661 3.630508 2.090854 3.040895 14 H 5.296140 3.630508 4.328138 2.092662 2.418371 15 H 2.533014 4.099479 4.407965 2.142253 3.052798 16 H 2.421582 4.397125 5.296140 2.137963 2.433787 11 12 13 14 15 11 C 0.000000 12 C 2.498549 0.000000 13 H 1.073483 2.751385 0.000000 14 H 1.073697 3.481807 1.824034 0.000000 15 H 2.674147 1.084151 2.518160 3.736457 0.000000 16 H 3.305448 1.085136 3.680247 4.192584 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443285 2.9372551 2.0715141 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 223.7079576113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.688680116 A.U. after 9 cycles Convg = 0.5304D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.47D-08. Inverted reduced A of dimension 315 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 -0.000710824 -0.000090758 -0.000228538 2 1 0.000040246 -0.000057655 -0.000022368 3 6 0.000266190 0.000636988 -0.000706812 4 6 -0.002952726 -0.000555048 0.000004645 5 1 0.000096327 0.000147627 0.000004134 6 1 0.000050393 0.000065019 -0.000184840 7 1 -0.000363591 -0.000000586 0.000011093 8 1 -0.000301532 -0.000145584 0.000022889 9 6 0.000710824 -0.000090760 0.000228538 10 1 -0.000040246 -0.000057655 0.000022368 11 6 0.002952725 -0.000555054 -0.000004645 12 6 -0.000266189 0.000636989 0.000706812 13 1 0.000363591 -0.000000586 -0.000011093 14 1 0.000301531 -0.000145585 -0.000022889 15 1 -0.000096327 0.000147628 -0.000004134 16 1 -0.000050393 0.000065019 0.000184840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952726 RMS 0.000673642 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 = 7.85591 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514403 0.002061 0.279285 2 1 0 -1.929104 -0.141220 1.262457 3 6 0 -0.729645 -1.159308 -0.277051 4 6 0 -1.661763 1.159577 -0.329246 5 1 0 -0.696827 -1.109497 -1.359583 6 1 0 -1.207988 -2.094081 -0.003063 7 1 0 -1.248711 1.342692 -1.303151 8 1 0 -2.195312 1.974423 0.122547 9 6 0 1.514403 0.002058 -0.279285 10 1 0 1.929104 -0.141224 -1.262457 11 6 0 1.661766 1.159574 0.329246 12 6 0 0.729643 -1.159310 0.277051 13 1 0 1.248714 1.342690 1.303151 14 1 0 2.195316 1.974418 -0.122547 15 1 0 0.696825 -1.109498 1.359583 16 1 0 1.207984 -2.094084 0.003063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201202 0.000000 4 C 1.316005 2.072936 2.499759 0.000000 5 H 2.142400 3.054694 1.084174 2.672338 0.000000 6 H 2.137153 2.436230 1.085211 3.301303 1.752381 7 H 2.090930 3.040934 2.753601 1.073608 2.514158 8 H 2.092466 2.417893 3.482546 1.073669 3.735334 9 C 3.079880 3.775611 2.526762 3.380884 2.700395 10 H 3.775611 4.610961 3.012717 3.931576 2.800446 11 C 3.380884 3.931576 3.385802 3.388134 3.682904 12 C 2.526762 3.012717 1.560945 3.385802 2.171605 13 H 3.237345 3.507445 3.559626 3.342024 4.109562 14 H 4.220625 4.837872 4.289465 3.947626 4.405142 15 H 2.700395 2.800446 2.171605 3.682904 3.055507 16 H 3.446956 3.903981 2.169487 4.351113 2.540574 6 7 8 9 10 6 H 0.000000 7 H 3.674684 0.000000 8 H 4.188473 1.824213 0.000000 9 C 3.446956 3.237345 4.220625 0.000000 10 H 3.903981 3.507445 4.837872 1.076631 0.000000 11 C 4.351113 3.342024 3.947626 1.316005 2.072936 12 C 2.169487 3.559626 4.289465 1.508023 2.201202 13 H 4.421874 3.609701 3.695163 2.090930 3.040934 14 H 5.305605 3.695163 4.397464 2.092466 2.417893 15 H 2.540574 4.109562 4.405142 2.142400 3.054694 16 H 2.415980 4.421874 5.305605 2.137153 2.436230 11 12 13 14 15 11 C 0.000000 12 C 2.499759 0.000000 13 H 1.073608 2.753601 0.000000 14 H 1.073669 3.482546 1.824213 0.000000 15 H 2.672338 1.084174 2.514158 3.735334 0.000000 16 H 3.301303 1.085211 3.674684 4.188473 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8743132 2.8865602 2.0530890 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 223.3447575061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.689127442 A.U. after 9 cycles Convg = 0.6705D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.51D-08. Inverted reduced A of dimension 316 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 -0.000594776 -0.000023263 -0.000203218 2 1 0.000042596 -0.000037003 -0.000024920 3 6 0.000215404 0.000551709 -0.000574063 4 6 -0.002517450 -0.000533476 -0.000024306 5 1 0.000076276 0.000123077 0.000012073 6 1 0.000046270 0.000062342 -0.000151368 7 1 -0.000319264 -0.000013982 0.000014364 8 1 -0.000252345 -0.000129401 0.000015251 9 6 0.000594776 -0.000023264 0.000203218 10 1 -0.000042596 -0.000037003 0.000024920 11 6 0.002517449 -0.000533482 0.000024306 12 6 -0.000215403 0.000551709 0.000574063 13 1 0.000319264 -0.000013982 -0.000014364 14 1 0.000252345 -0.000129401 -0.000015251 15 1 -0.000076275 0.000123077 -0.000012073 16 1 -0.000046270 0.000062342 0.000151368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517450 RMS 0.000575019 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 = 8.17026 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520239 0.000431 0.277989 2 1 0 -1.924926 -0.147239 1.264750 3 6 0 -0.727236 -1.153181 -0.282629 4 6 0 -1.688697 1.155052 -0.330445 5 1 0 -0.686987 -1.094271 -1.364470 6 1 0 -1.205194 -2.091458 -0.019901 7 1 0 -1.286628 1.342752 -1.308191 8 1 0 -2.229553 1.962862 0.125214 9 6 0 1.520239 0.000428 -0.277989 10 1 0 1.924926 -0.147243 -1.264750 11 6 0 1.688700 1.155048 0.330445 12 6 0 0.727233 -1.153182 0.282629 13 1 0 1.286631 1.342749 1.308191 14 1 0 2.229557 1.962857 -0.125214 15 1 0 0.686985 -1.094273 1.364471 16 1 0 1.205189 -2.091461 0.019901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200173 0.000000 4 C 1.315948 2.072779 2.500926 0.000000 5 H 2.142512 3.056495 1.084191 2.670597 0.000000 6 H 2.136350 2.438920 1.085281 3.296974 1.752366 7 H 2.091020 3.040974 2.755789 1.073722 2.510342 8 H 2.092271 2.417408 3.483247 1.073642 3.734264 9 C 3.090893 3.777699 2.526258 3.410745 2.692704 10 H 3.777699 4.606488 3.001738 3.953121 2.780089 11 C 3.410745 3.953121 3.397135 3.441451 3.684571 12 C 2.526258 3.001738 1.560448 3.397135 2.171734 13 H 3.277446 3.540629 3.579949 3.401902 4.120359 14 H 4.251430 4.862534 4.298499 4.005919 4.403183 15 H 2.692704 2.780089 2.171734 3.684571 3.055310 16 H 3.445371 3.889379 2.169368 4.363160 2.547784 6 7 8 9 10 6 H 0.000000 7 H 3.668803 0.000000 8 H 4.184242 1.824361 0.000000 9 C 3.445371 3.277446 4.251430 0.000000 10 H 3.889379 3.540629 4.862534 1.076696 0.000000 11 C 4.363160 3.401902 4.005919 1.315948 2.072779 12 C 2.169368 3.579949 4.298499 1.507968 2.200173 13 H 4.445986 3.669757 3.761320 2.091020 3.040974 14 H 5.314703 3.761320 4.466137 2.092271 2.417408 15 H 2.547784 4.120359 4.403183 2.142512 3.056495 16 H 2.410711 4.445986 5.314703 2.136350 2.438920 11 12 13 14 15 11 C 0.000000 12 C 2.500926 0.000000 13 H 1.073722 2.755789 0.000000 14 H 1.073642 3.483247 1.824361 0.000000 15 H 2.670597 1.084191 2.510342 3.734264 0.000000 16 H 3.296974 1.085281 3.668803 4.184242 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9059124 2.8367207 2.0348582 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 222.9889286030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.689506697 A.U. after 9 cycles Convg = 0.7984D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.54D-08. Inverted reduced A of dimension 316 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 -0.000492532 0.000043723 -0.000175824 2 1 0.000043695 -0.000017025 -0.000027163 3 6 0.000165661 0.000470941 -0.000443955 4 6 -0.002125201 -0.000513664 -0.000057520 5 1 0.000057170 0.000099241 0.000016241 6 1 0.000040482 0.000057144 -0.000118196 7 1 -0.000278233 -0.000027004 0.000017104 8 1 -0.000209289 -0.000113352 0.000007240 9 6 0.000492533 0.000043722 0.000175824 10 1 -0.000043695 -0.000017025 0.000027163 11 6 0.002125200 -0.000513668 0.000057520 12 6 -0.000165660 0.000470941 0.000443955 13 1 0.000278233 -0.000027005 -0.000017104 14 1 0.000209289 -0.000113352 -0.000007240 15 1 -0.000057170 0.000099241 -0.000016241 16 1 -0.000040482 0.000057144 0.000118196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125201 RMS 0.000486300 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48453 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525812 -0.000729 0.276865 2 1 0 -1.919699 -0.151632 1.267568 3 6 0 -0.725051 -1.147019 -0.287582 4 6 0 -1.715779 1.150065 -0.332366 5 1 0 -0.678280 -1.079822 -1.368693 6 1 0 -1.202399 -2.088482 -0.035063 7 1 0 -1.325555 1.341175 -1.314357 8 1 0 -2.263479 1.951228 0.126776 9 6 0 1.525812 -0.000732 -0.276865 10 1 0 1.919698 -0.151636 -1.267568 11 6 0 1.715781 1.150061 0.332366 12 6 0 0.725049 -1.147020 0.287582 13 1 0 1.325558 1.341172 1.314357 14 1 0 2.263484 1.951223 -0.126776 15 1 0 0.678277 -1.079824 1.368693 16 1 0 1.202394 -2.088485 0.035063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199198 0.000000 4 C 1.315894 2.072628 2.502027 0.000000 5 H 2.142572 3.058191 1.084206 2.668853 0.000000 6 H 2.135558 2.441876 1.085348 3.292436 1.752331 7 H 2.091123 3.041023 2.757894 1.073827 2.506621 8 H 2.092084 2.416943 3.483904 1.073615 3.733169 9 C 3.101455 3.778834 2.525960 3.440251 2.685990 10 H 3.778834 4.600858 2.990963 3.973126 2.760660 11 C 3.440251 3.973126 3.408603 3.495350 3.687480 12 C 2.525960 2.990963 1.560001 3.408603 2.171887 13 H 3.317741 3.572443 3.600320 3.463806 4.132232 14 H 4.281566 4.885203 4.307703 4.064314 4.402677 15 H 2.685990 2.760660 2.171887 3.687480 3.055083 16 H 3.443879 3.875298 2.169218 4.374808 2.554382 6 7 8 9 10 6 H 0.000000 7 H 3.662555 0.000000 8 H 4.179873 1.824480 0.000000 9 C 3.443879 3.317741 4.281566 0.000000 10 H 3.875298 3.572443 4.885203 1.076760 0.000000 11 C 4.374808 3.463806 4.064314 1.315894 2.072628 12 C 2.169218 3.600320 4.307703 1.507912 2.199198 13 H 4.469232 3.733435 3.829322 2.091123 3.041023 14 H 5.323530 3.829322 4.534058 2.092084 2.416943 15 H 2.554382 4.132232 4.402677 2.142572 3.058191 16 H 2.405816 4.469232 5.323530 2.135558 2.441876 11 12 13 14 15 11 C 0.000000 12 C 2.502027 0.000000 13 H 1.073827 2.757894 0.000000 14 H 1.073615 3.483904 1.824480 0.000000 15 H 2.668853 1.084206 2.506621 3.733169 0.000000 16 H 3.292436 1.085348 3.662555 4.179873 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9391257 2.7876771 2.0168078 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 222.6391821026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.689824772 A.U. after 9 cycles Convg = 0.9700D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.52D-08. Inverted reduced A of dimension 315 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 -0.000400061 0.000109796 -0.000148712 2 1 0.000045073 0.000002438 -0.000030221 3 6 0.000119670 0.000395122 -0.000323534 4 6 -0.001772532 -0.000496894 -0.000090698 5 1 0.000040078 0.000076919 0.000016692 6 1 0.000033179 0.000049640 -0.000086970 7 1 -0.000241480 -0.000039928 0.000020697 8 1 -0.000171795 -0.000097089 0.000000126 9 6 0.000400061 0.000109795 0.000148712 10 1 -0.000045073 0.000002438 0.000030221 11 6 0.001772531 -0.000496898 0.000090698 12 6 -0.000119669 0.000395122 0.000323534 13 1 0.000241480 -0.000039929 -0.000020697 14 1 0.000171795 -0.000097090 -0.000000126 15 1 -0.000040078 0.000076919 -0.000016692 16 1 -0.000033179 0.000049640 0.000086970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772532 RMS 0.000407610 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 = 8.79882 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530976 -0.001258 0.276002 2 1 0 -1.913020 -0.153853 1.271144 3 6 0 -0.723175 -1.140902 -0.291716 4 6 0 -1.742990 1.144550 -0.335247 5 1 0 -0.671058 -1.066531 -1.372128 6 1 0 -1.199732 -2.085153 -0.047971 7 1 0 -1.365708 1.337490 -1.322037 8 1 0 -2.296929 1.939660 0.126855 9 6 0 1.530976 -0.001262 -0.276002 10 1 0 1.913020 -0.153857 -1.271144 11 6 0 1.742992 1.144546 0.335247 12 6 0 0.723173 -1.140904 0.291716 13 1 0 1.365711 1.337486 1.322037 14 1 0 2.296934 1.939655 -0.126855 15 1 0 0.671055 -1.066533 1.372128 16 1 0 1.199728 -2.085156 0.047971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198302 0.000000 4 C 1.315846 2.072499 2.503039 0.000000 5 H 2.142568 3.059795 1.084222 2.667028 0.000000 6 H 2.134783 2.445151 1.085416 3.287649 1.752278 7 H 2.091241 3.041093 2.759861 1.073929 2.502871 8 H 2.091911 2.416523 3.484504 1.073587 3.731969 9 C 3.111311 3.778632 2.525911 3.469185 2.680530 10 H 3.778632 4.593672 2.980447 3.991011 2.742376 11 C 3.469185 3.991011 3.420283 3.549878 3.692103 12 C 2.525911 2.980447 1.559589 3.420283 2.172047 13 H 3.358158 3.602328 3.620781 3.528149 4.145631 14 H 4.310723 4.905190 4.317183 4.122693 4.404184 15 H 2.680530 2.742376 2.172047 3.692103 3.054866 16 H 3.442582 3.862031 2.168999 4.386050 2.560101 6 7 8 9 10 6 H 0.000000 7 H 3.655855 0.000000 8 H 4.175348 1.824574 0.000000 9 C 3.442582 3.358158 4.310723 0.000000 10 H 3.862031 3.602328 4.905190 1.076825 0.000000 11 C 4.386050 3.528149 4.122693 1.315846 2.072499 12 C 2.168999 3.620781 4.317183 1.507858 2.198302 13 H 4.491423 3.801550 3.899488 2.091241 3.041093 14 H 5.332164 3.899488 4.600863 2.091911 2.416523 15 H 2.560101 4.145631 4.404184 2.142568 3.059795 16 H 2.401377 4.491423 5.332164 2.134783 2.445151 11 12 13 14 15 11 C 0.000000 12 C 2.503039 0.000000 13 H 1.073929 2.759861 0.000000 14 H 1.073587 3.484504 1.824574 0.000000 15 H 2.667028 1.084222 2.502871 3.731969 0.000000 16 H 3.287649 1.085416 3.655855 4.175348 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9738571 2.7395317 1.9990035 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 222.2959485630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690089132 A.U. after 10 cycles Convg = 0.1965D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.96D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-15 1.54D-08. Inverted reduced A of dimension 316 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 -0.000316537 0.000175150 -0.000124347 2 1 0.000047764 0.000021669 -0.000036265 3 6 0.000079622 0.000324893 -0.000217796 4 6 -0.001457819 -0.000485028 -0.000120070 5 1 0.000025694 0.000056709 0.000014080 6 1 0.000024835 0.000040357 -0.000058949 7 1 -0.000209963 -0.000053209 0.000027614 8 1 -0.000139701 -0.000080539 -0.000005296 9 6 0.000316538 0.000175149 0.000124347 10 1 -0.000047764 0.000021669 0.000036265 11 6 0.001457818 -0.000485031 0.000120070 12 6 -0.000079621 0.000324893 0.000217796 13 1 0.000209963 -0.000053210 -0.000027614 14 1 0.000139701 -0.000080539 0.000005296 15 1 -0.000025694 0.000056709 -0.000014080 16 1 -0.000024834 0.000040357 0.000058949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457819 RMS 0.000339616 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11304 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535504 -0.000967 0.275490 2 1 0 -1.904332 -0.153254 1.275726 3 6 0 -0.721693 -1.134950 -0.294837 4 6 0 -1.770209 1.138447 -0.339323 5 1 0 -0.665673 -1.054854 -1.374663 6 1 0 -1.197364 -2.081487 -0.058010 7 1 0 -1.407271 1.331162 -1.331634 8 1 0 -2.329553 1.928365 0.125101 9 6 0 1.535504 -0.000970 -0.275490 10 1 0 1.904331 -0.153258 -1.275726 11 6 0 1.770211 1.138443 0.339323 12 6 0 0.721690 -1.134952 0.294837 13 1 0 1.407274 1.331158 1.331633 14 1 0 2.329557 1.928360 -0.125101 15 1 0 0.665670 -1.054855 1.374663 16 1 0 1.197360 -2.081490 0.058010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197506 0.000000 4 C 1.315806 2.072405 2.503937 0.000000 5 H 2.142496 3.061326 1.084240 2.665051 0.000000 6 H 2.134040 2.448824 1.085487 3.282570 1.752212 7 H 2.091376 3.041197 2.761643 1.074031 2.498977 8 H 2.091758 2.416172 3.485034 1.073557 3.730601 9 C 3.120042 3.776497 2.526108 3.497153 2.676570 10 H 3.776497 4.584301 2.970162 4.005945 2.725359 11 C 3.497153 4.005945 3.432210 3.604877 3.698896 12 C 2.526108 2.970162 1.559189 3.432210 2.172193 13 H 3.398520 3.629509 3.641373 3.595223 4.161034 14 H 4.338372 4.921508 4.326986 4.180662 4.408216 15 H 2.676570 2.725359 2.172193 3.698896 3.054712 16 H 3.441572 3.849859 2.168686 4.396855 2.564649 6 7 8 9 10 6 H 0.000000 7 H 3.648609 0.000000 8 H 4.170647 1.824646 0.000000 9 C 3.441572 3.398520 4.338372 0.000000 10 H 3.849859 3.629509 4.921508 1.076893 0.000000 11 C 4.396855 3.595223 4.180662 1.315806 2.072405 12 C 2.168686 3.641373 4.326986 1.507806 2.197506 13 H 4.512361 3.874875 3.971933 2.091376 3.041197 14 H 5.340651 3.971933 4.665823 2.091758 2.416172 15 H 2.564649 4.161034 4.408216 2.142496 3.061326 16 H 2.397533 4.512361 5.340651 2.134040 2.448824 11 12 13 14 15 11 C 0.000000 12 C 2.503937 0.000000 13 H 1.074031 2.761643 0.000000 14 H 1.073557 3.485034 1.824646 0.000000 15 H 2.665051 1.084240 2.498977 3.730601 0.000000 16 H 3.282570 1.085487 3.648609 4.170647 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0098398 2.6926224 1.9816159 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 221.9619497346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690307632 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.54D-08. Inverted reduced A of dimension 316 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 -0.000244043 0.000239236 -0.000104496 2 1 0.000052321 0.000040877 -0.000048227 3 6 0.000046928 0.000261182 -0.000129640 4 6 -0.001181264 -0.000479366 -0.000143026 5 1 0.000014304 0.000039081 0.000009571 6 1 0.000016235 0.000030137 -0.000035014 7 1 -0.000184501 -0.000067280 0.000041017 8 1 -0.000113070 -0.000063865 -0.000008831 9 6 0.000244043 0.000239236 0.000104496 10 1 -0.000052321 0.000040877 0.000048227 11 6 0.001181263 -0.000479369 0.000143026 12 6 -0.000046928 0.000261182 0.000129640 13 1 0.000184501 -0.000067280 -0.000041017 14 1 0.000113069 -0.000063866 0.000008831 15 1 -0.000014304 0.000039081 -0.000009571 16 1 -0.000016235 0.000030137 0.000035014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181264 RMS 0.000283484 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 = 9.42719 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539123 0.000335 0.275394 2 1 0 -1.893044 -0.149177 1.281497 3 6 0 -0.720679 -1.129315 -0.296772 4 6 0 -1.797202 1.131730 -0.344772 5 1 0 -0.662432 -1.045282 -1.376207 6 1 0 -1.195487 -2.077524 -0.064592 7 1 0 -1.450297 1.321686 -1.343446 8 1 0 -2.360847 1.917602 0.121245 9 6 0 1.539123 0.000332 -0.275394 10 1 0 1.893043 -0.149181 -1.281497 11 6 0 1.797205 1.131726 0.344772 12 6 0 0.720676 -1.129316 0.296772 13 1 0 1.450300 1.321683 1.343446 14 1 0 2.360851 1.917597 -0.121245 15 1 0 0.662430 -1.045283 1.376207 16 1 0 1.195482 -2.077527 0.064592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196825 0.000000 4 C 1.315776 2.072356 2.504702 0.000000 5 H 2.142355 3.062809 1.084267 2.662882 0.000000 6 H 2.133349 2.452971 1.085565 3.277175 1.752143 7 H 2.091531 3.041347 2.763200 1.074140 2.494863 8 H 2.091627 2.415906 3.485483 1.073527 3.729028 9 C 3.127133 3.771741 2.526511 3.523626 2.674311 10 H 3.771741 4.572023 2.960049 4.016977 2.709690 11 C 3.523626 4.016977 3.444361 3.659950 3.708227 12 C 2.526511 2.960049 1.558781 3.444361 2.172305 13 H 3.438509 3.653111 3.662083 3.665028 4.178836 14 H 4.363830 4.933038 4.337085 4.237565 4.415181 15 H 2.674311 2.709690 2.172305 3.708227 3.054675 16 H 3.440932 3.839060 2.168263 4.407161 2.567738 6 7 8 9 10 6 H 0.000000 7 H 3.640746 0.000000 8 H 4.165769 1.824701 0.000000 9 C 3.440932 3.438509 4.363830 0.000000 10 H 3.839060 3.653111 4.933038 1.076967 0.000000 11 C 4.407161 3.665028 4.237565 1.315776 2.072356 12 C 2.168263 3.662083 4.337085 1.507758 2.196825 13 H 4.531818 3.953840 4.046448 2.091531 3.041347 14 H 5.348994 4.046448 4.727921 2.091627 2.415906 15 H 2.567738 4.178836 4.415181 2.142355 3.062809 16 H 2.394456 4.531818 5.348994 2.133349 2.452971 11 12 13 14 15 11 C 0.000000 12 C 2.504702 0.000000 13 H 1.074140 2.763200 0.000000 14 H 1.073527 3.485483 1.824701 0.000000 15 H 2.662882 1.084267 2.494863 3.729028 0.000000 16 H 3.277175 1.085565 3.640746 4.165769 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0466298 2.6474847 1.9648955 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 221.6417563127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690488615 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.52D-08. Inverted reduced A of dimension 316 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 -0.000186062 0.000300409 -0.000089944 2 1 0.000058871 0.000059943 -0.000069220 3 6 0.000022011 0.000204867 -0.000060180 4 6 -0.000943969 -0.000480033 -0.000158346 5 1 0.000005733 0.000024413 0.000005111 6 1 0.000008553 0.000020443 -0.000015796 7 1 -0.000165578 -0.000082272 0.000064132 8 1 -0.000091745 -0.000047768 -0.000011053 9 6 0.000186063 0.000300409 0.000089944 10 1 -0.000058871 0.000059943 0.000069220 11 6 0.000943968 -0.000480035 0.000158346 12 6 -0.000022011 0.000204867 0.000060180 13 1 0.000165578 -0.000082273 -0.000064132 14 1 0.000091745 -0.000047768 0.000011053 15 1 -0.000005733 0.000024413 -0.000005111 16 1 -0.000008553 0.000020443 0.000015796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943969 RMS 0.000240484 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74126 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541593 0.002785 0.275729 2 1 0 -1.878756 -0.141151 1.288466 3 6 0 -0.720178 -1.124150 -0.297415 4 6 0 -1.823636 1.124422 -0.351638 5 1 0 -0.661515 -1.038236 -1.376718 6 1 0 -1.194262 -2.073327 -0.067307 7 1 0 -1.494585 1.308750 -1.357507 8 1 0 -2.390256 1.907633 0.115183 9 6 0 1.541593 0.002781 -0.275729 10 1 0 1.878756 -0.141155 -1.288466 11 6 0 1.823638 1.124418 0.351638 12 6 0 0.720175 -1.124152 0.297415 13 1 0 1.494588 1.308746 1.357507 14 1 0 2.390261 1.907627 -0.115183 15 1 0 0.661513 -1.038237 1.376718 16 1 0 1.194258 -2.073330 0.067307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196272 0.000000 4 C 1.315753 2.072354 2.505322 0.000000 5 H 2.142158 3.064252 1.084304 2.660527 0.000000 6 H 2.132733 2.457632 1.085653 3.271476 1.752082 7 H 2.091701 3.041541 2.764508 1.074255 2.490525 8 H 2.091519 2.415727 3.485844 1.073499 3.727258 9 C 3.132115 3.763803 2.527064 3.548042 2.673870 10 H 3.763803 4.556257 2.950071 4.023311 2.695463 11 C 3.548042 4.023311 3.456636 3.714458 3.720252 12 C 2.527064 2.950071 1.558346 3.456636 2.172366 13 H 3.477668 3.672386 3.682790 3.737079 4.199178 14 H 4.386423 4.938849 4.347380 4.292580 4.425259 15 H 2.673870 2.695463 2.172366 3.720252 3.054801 16 H 3.440722 3.829877 2.167724 4.416878 2.569147 6 7 8 9 10 6 H 0.000000 7 H 3.632252 0.000000 8 H 4.160738 1.824748 0.000000 9 C 3.440722 3.477668 4.386423 0.000000 10 H 3.829877 3.672386 4.938849 1.077048 0.000000 11 C 4.416878 3.737079 4.292580 1.315753 2.072354 12 C 2.167724 3.682790 4.347380 1.507713 2.196272 13 H 4.549553 4.038126 4.122384 2.091701 3.041541 14 H 5.357153 4.122384 4.786064 2.091519 2.415727 15 H 2.569147 4.199178 4.425259 2.142158 3.064252 16 H 2.392310 4.549553 5.357153 2.132733 2.457632 11 12 13 14 15 11 C 0.000000 12 C 2.505322 0.000000 13 H 1.074255 2.764508 0.000000 14 H 1.073499 3.485844 1.824748 0.000000 15 H 2.660527 1.084304 2.490525 3.727258 0.000000 16 H 3.271476 1.085653 3.632252 4.160738 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0836695 2.6047524 1.9491189 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 221.3408538209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690640426 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.48D-08. Inverted reduced A of dimension 315 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 -0.000144882 0.000354719 -0.000080231 2 1 0.000066933 0.000077950 -0.000100425 3 6 0.000004260 0.000156524 -0.000009108 4 6 -0.000747149 -0.000484527 -0.000166383 5 1 -0.000000559 0.000012977 0.000003078 6 1 0.000003164 0.000013256 -0.000001686 7 1 -0.000152841 -0.000097418 0.000097972 8 1 -0.000074996 -0.000033479 -0.000013078 9 6 0.000144883 0.000354718 0.000080231 10 1 -0.000066933 0.000077951 0.000100425 11 6 0.000747147 -0.000484529 0.000166383 12 6 -0.000004259 0.000156524 0.000009108 13 1 0.000152841 -0.000097418 -0.000097972 14 1 0.000074996 -0.000033480 0.000013078 15 1 0.000000559 0.000012977 -0.000003077 16 1 -0.000003164 0.000013256 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747149 RMS 0.000211040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05525 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542801 0.006404 0.276431 2 1 0 -1.861440 -0.129093 1.296393 3 6 0 -0.720181 -1.119561 -0.296792 4 6 0 -1.849179 1.116602 -0.359773 5 1 0 -0.662866 -1.033894 -1.376237 6 1 0 -1.193763 -2.068966 -0.066120 7 1 0 -1.539697 1.292378 -1.373479 8 1 0 -2.417370 1.898631 0.107062 9 6 0 1.542801 0.006400 -0.276431 10 1 0 1.861440 -0.129098 -1.296393 11 6 0 1.849182 1.116598 0.359773 12 6 0 0.720178 -1.119563 0.296792 13 1 0 1.539700 1.292375 1.373479 14 1 0 2.417375 1.898625 -0.107062 15 1 0 0.662863 -1.033895 1.376237 16 1 0 1.193759 -2.068968 0.066120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195846 0.000000 4 C 1.315737 2.072388 2.505799 0.000000 5 H 2.141919 3.065648 1.084354 2.658039 0.000000 6 H 2.132212 2.462791 1.085753 3.265523 1.752036 7 H 2.091876 3.041763 2.765559 1.074373 2.486038 8 H 2.091431 2.415623 3.486120 1.073474 3.725341 9 C 3.134740 3.752465 2.527704 3.570017 2.675210 10 H 3.752465 4.536781 2.940236 4.024639 2.682751 11 C 3.570017 4.024639 3.468877 3.767708 3.734799 12 C 2.527704 2.940236 1.557875 3.468877 2.172366 13 H 3.515544 3.687041 3.703283 3.810454 4.221819 14 H 4.405742 4.938582 4.357718 4.344986 4.438283 15 H 2.675210 2.682751 2.172366 3.734799 3.055105 16 H 3.440953 3.822424 2.167082 4.425914 2.568818 6 7 8 9 10 6 H 0.000000 7 H 3.623188 0.000000 8 H 4.155602 1.824789 0.000000 9 C 3.440953 3.515544 4.405742 0.000000 10 H 3.822424 3.687041 4.938582 1.077132 0.000000 11 C 4.425914 3.810454 4.344986 1.315737 2.072388 12 C 2.167082 3.703283 4.357718 1.507676 2.195846 13 H 4.565400 4.126556 4.198781 2.091876 3.041763 14 H 5.365051 4.198781 4.839484 2.091431 2.415623 15 H 2.568818 4.221819 4.438283 2.141919 3.065648 16 H 2.391181 4.565400 5.365051 2.132212 2.462791 11 12 13 14 15 11 C 0.000000 12 C 2.505799 0.000000 13 H 1.074373 2.765559 0.000000 14 H 1.073474 3.486120 1.824789 0.000000 15 H 2.658039 1.084354 2.486038 3.725341 0.000000 16 H 3.265523 1.085753 3.623188 4.155602 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1204868 2.5649294 1.9344861 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 221.0637711054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690770659 A.U. after 10 cycles Convg = 0.2473D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.43D-08. Inverted reduced A of dimension 315 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 -0.000119627 0.000397150 -0.000074173 2 1 0.000075137 0.000093174 -0.000139089 3 6 -0.000007734 0.000116405 0.000025323 4 6 -0.000590660 -0.000488426 -0.000168496 5 1 -0.000005233 0.000004780 0.000005086 6 1 0.000000957 0.000010143 0.000007397 7 1 -0.000144658 -0.000110895 0.000139352 8 1 -0.000061705 -0.000022329 -0.000015898 9 6 0.000119628 0.000397149 0.000074173 10 1 -0.000075137 0.000093174 0.000139089 11 6 0.000590659 -0.000488428 0.000168497 12 6 0.000007734 0.000116405 -0.000025323 13 1 0.000144658 -0.000110895 -0.000139352 14 1 0.000061706 -0.000022329 0.000015898 15 1 0.000005233 0.000004780 -0.000005085 16 1 -0.000000957 0.000010143 -0.000007397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590660 RMS 0.000193513 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 10.36921 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542805 0.011086 0.277370 2 1 0 -1.841452 -0.113367 1.304843 3 6 0 -0.720616 -1.115556 -0.295067 4 6 0 -1.873650 1.108373 -0.368872 5 1 0 -0.666174 -1.032094 -1.374893 6 1 0 -1.193943 -2.064492 -0.061446 7 1 0 -1.585141 1.272943 -1.390731 8 1 0 -2.442108 1.890606 0.097248 9 6 0 1.542805 0.011083 -0.277370 10 1 0 1.841452 -0.113371 -1.304843 11 6 0 1.873653 1.108369 0.368872 12 6 0 0.720614 -1.115558 0.295067 13 1 0 1.585144 1.272939 1.390731 14 1 0 2.442112 1.890601 -0.097248 15 1 0 0.666172 -1.032096 1.374893 16 1 0 1.193938 -2.064495 0.061446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507648 2.195534 0.000000 4 C 1.315722 2.072440 2.506152 0.000000 5 H 2.141653 3.066973 1.084414 2.655499 0.000000 6 H 2.131789 2.468381 1.085861 3.259384 1.752007 7 H 2.092040 3.041984 2.766371 1.074484 2.481521 8 H 2.091360 2.415571 3.486325 1.073453 3.723348 9 C 3.135079 3.737924 2.528380 3.589510 2.678127 10 H 3.737924 4.513784 2.930566 4.021279 2.671544 11 C 3.589510 4.021279 3.480932 3.819234 3.751402 12 C 2.528380 2.930566 1.557370 3.480932 2.172306 13 H 3.551888 3.697402 3.723352 3.884140 4.246208 14 H 4.421818 4.932613 4.367947 4.394481 4.453759 15 H 2.678127 2.671544 2.172306 3.751402 3.055564 16 H 3.441572 3.816612 2.166357 4.434226 2.566893 6 7 8 9 10 6 H 0.000000 7 H 3.613655 0.000000 8 H 4.150410 1.824824 0.000000 9 C 3.441572 3.551888 4.421818 0.000000 10 H 3.816612 3.697402 4.932613 1.077210 0.000000 11 C 4.434226 3.884140 4.394481 1.315722 2.072440 12 C 2.166357 3.723352 4.367947 1.507648 2.195534 13 H 4.579365 4.217491 4.274736 2.092040 3.041984 14 H 5.372610 4.274736 4.888091 2.091360 2.415571 15 H 2.566893 4.246208 4.453759 2.141653 3.066973 16 H 2.391041 4.579365 5.372610 2.131789 2.468381 11 12 13 14 15 11 C 0.000000 12 C 2.506152 0.000000 13 H 1.074484 2.766371 0.000000 14 H 1.073453 3.486325 1.824824 0.000000 15 H 2.655499 1.084414 2.481521 3.723348 0.000000 16 H 3.259384 1.085861 3.613655 4.150410 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1569277 2.5281599 1.9210293 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 220.8122073181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690885428 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= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.32D-08. Inverted reduced A of dimension 314 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 -0.000106617 0.000424839 -0.000070798 2 1 0.000081600 0.000103978 -0.000179220 3 6 -0.000015567 0.000084555 0.000046237 4 6 -0.000471411 -0.000488237 -0.000166057 5 1 -0.000008744 -0.000000555 0.000010718 6 1 0.000001637 0.000011060 0.000012235 7 1 -0.000138549 -0.000120738 0.000181834 8 1 -0.000050966 -0.000014902 -0.000019634 9 6 0.000106618 0.000424839 0.000070799 10 1 -0.000081600 0.000103978 0.000179220 11 6 0.000471410 -0.000488238 0.000166058 12 6 0.000015568 0.000084555 -0.000046237 13 1 0.000138549 -0.000120738 -0.000181834 14 1 0.000050966 -0.000014902 0.000019634 15 1 0.000008744 -0.000000555 -0.000010718 16 1 -0.000001637 0.000011060 -0.000012236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488238 RMS 0.000184241 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 = 10.68335 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541793 0.016651 0.278386 2 1 0 -1.819340 -0.094590 1.313332 3 6 0 -0.721379 -1.112052 -0.292487 4 6 0 -1.897084 1.099818 -0.378585 5 1 0 -0.670990 -1.032415 -1.372864 6 1 0 -1.194666 -2.059921 -0.053980 7 1 0 -1.630593 1.250977 -1.408566 8 1 0 -2.464737 1.883410 0.086194 9 6 0 1.541793 0.016648 -0.278386 10 1 0 1.819339 -0.094594 -1.313332 11 6 0 1.897087 1.099814 0.378585 12 6 0 0.721377 -1.112054 0.292487 13 1 0 1.630596 1.250973 1.408566 14 1 0 2.464741 1.883404 -0.086194 15 1 0 0.670988 -1.032417 1.372864 16 1 0 1.194662 -2.059924 0.053980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195313 0.000000 4 C 1.315710 2.072496 2.506405 0.000000 5 H 2.141370 3.068203 1.084479 2.652983 0.000000 6 H 2.131459 2.474325 1.085975 3.253108 1.751987 7 H 2.092188 3.042187 2.766985 1.074582 2.477093 8 H 2.091303 2.415551 3.486472 1.073436 3.721346 9 C 3.133449 3.720639 2.529054 3.606823 2.682317 10 H 3.720639 4.487688 2.921061 4.013998 2.661727 11 C 3.606823 4.013998 3.492714 3.868984 3.769482 12 C 2.529054 2.921061 1.556837 3.492714 2.172193 13 H 3.586768 3.704276 3.742894 3.957433 4.271710 14 H 4.435088 4.921837 4.377977 4.441286 4.471055 15 H 2.682317 2.661727 2.172193 3.769482 3.056129 16 H 3.442486 3.812179 2.165575 4.441843 2.563652 6 7 8 9 10 6 H 0.000000 7 H 3.603745 0.000000 8 H 4.145188 1.824849 0.000000 9 C 3.442486 3.586768 4.435088 0.000000 10 H 3.812179 3.704276 4.921837 1.077274 0.000000 11 C 4.441843 3.957433 4.441286 1.315710 2.072496 12 C 2.165575 3.742894 4.377977 1.507629 2.195313 13 H 4.591641 4.309476 4.349758 2.092188 3.042187 14 H 5.379788 4.349758 4.932491 2.091303 2.415551 15 H 2.563652 4.271710 4.471055 2.141370 3.068203 16 H 2.391766 4.591641 5.379788 2.131459 2.474325 11 12 13 14 15 11 C 0.000000 12 C 2.506405 0.000000 13 H 1.074582 2.766985 0.000000 14 H 1.073436 3.486472 1.824849 0.000000 15 H 2.652983 1.084479 2.477093 3.721346 0.000000 16 H 3.253108 1.085975 3.603745 4.145188 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932411 2.4941756 1.9086023 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 220.5844774138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.690989147 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= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.32D-08. Inverted reduced A of dimension 313 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 -0.000101741 0.000439410 -0.000069822 2 1 0.000084999 0.000109945 -0.000215585 3 6 -0.000020499 0.000060556 0.000057411 4 6 -0.000382853 -0.000483822 -0.000159903 5 1 -0.000011274 -0.000003692 0.000017984 6 1 0.000003983 0.000014466 0.000014090 7 1 -0.000132439 -0.000126162 0.000220005 8 1 -0.000042350 -0.000010701 -0.000023628 9 6 0.000101742 0.000439409 0.000069822 10 1 -0.000084999 0.000109945 0.000215585 11 6 0.000382851 -0.000483823 0.000159903 12 6 0.000020499 0.000060556 -0.000057411 13 1 0.000132439 -0.000126162 -0.000220005 14 1 0.000042351 -0.000010701 0.000023628 15 1 0.000011274 -0.000003692 -0.000017984 16 1 -0.000003983 0.000014466 -0.000014090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483823 RMS 0.000179458 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99754 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540003 0.022904 0.279332 2 1 0 -1.795684 -0.073432 1.321432 3 6 0 -0.722363 -1.108924 -0.289308 4 6 0 -1.919633 1.090996 -0.388597 5 1 0 -0.676853 -1.034354 -1.370328 6 1 0 -1.195776 -2.055244 -0.044469 7 1 0 -1.675869 1.227022 -1.426373 8 1 0 -2.485683 1.876824 0.074322 9 6 0 1.540003 0.022901 -0.279332 10 1 0 1.795684 -0.073436 -1.321432 11 6 0 1.919636 1.090991 0.388597 12 6 0 0.722361 -1.108926 0.289308 13 1 0 1.675871 1.227018 1.426373 14 1 0 2.485687 1.876818 -0.074322 15 1 0 0.676851 -1.034355 1.370328 16 1 0 1.195771 -2.055247 0.044469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 C 1.315700 2.072548 2.506584 0.000000 5 H 2.141075 3.069320 1.084544 2.650549 0.000000 6 H 2.131206 2.480555 1.086088 3.246724 1.751971 7 H 2.092316 3.042362 2.767442 1.074664 2.472851 8 H 2.091257 2.415549 3.486576 1.073421 3.719387 9 C 3.130262 3.701152 2.529709 3.622409 2.687473 10 H 3.701152 4.458997 2.911713 4.003706 2.653148 11 C 3.622409 4.003706 3.504189 3.917144 3.788491 12 C 2.529709 2.911713 1.556285 3.504189 2.172039 13 H 3.620420 3.708622 3.761877 4.029922 4.297750 14 H 4.446149 4.907315 4.387763 4.485881 4.489567 15 H 2.687473 2.653147 2.172039 3.788491 3.056749 16 H 3.443593 3.808810 2.164757 4.448835 2.559413 6 7 8 9 10 6 H 0.000000 7 H 3.593525 0.000000 8 H 4.139943 1.824864 0.000000 9 C 3.443593 3.620420 4.446149 0.000000 10 H 3.808810 3.708622 4.907315 1.077324 0.000000 11 C 4.448835 4.029922 4.485881 1.315700 2.072548 12 C 2.164757 3.761877 4.387763 1.507621 2.195164 13 H 4.602497 4.401400 4.423666 2.092316 3.042362 14 H 5.386574 4.423666 4.973591 2.091257 2.415549 15 H 2.559413 4.297750 4.489567 2.141075 3.069320 16 H 2.393201 4.602497 5.386574 2.131206 2.480555 11 12 13 14 15 11 C 0.000000 12 C 2.506584 0.000000 13 H 1.074664 2.767442 0.000000 14 H 1.073421 3.486576 1.824864 0.000000 15 H 2.650549 1.084544 2.472851 3.719387 0.000000 16 H 3.246724 1.086088 3.593525 4.139943 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298876 2.4625228 1.8969813 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 220.3771893923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691084568 A.U. after 10 cycles Convg = 0.2509D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.40D-08. Inverted reduced A of dimension 314 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 -0.000101566 0.000443986 -0.000070834 2 1 0.000084958 0.000111561 -0.000245248 3 6 -0.000023369 0.000043344 0.000062248 4 6 -0.000317298 -0.000476117 -0.000150840 5 1 -0.000012904 -0.000005318 0.000024922 6 1 0.000006753 0.000018610 0.000014160 7 1 -0.000125179 -0.000127375 0.000250927 8 1 -0.000035636 -0.000008690 -0.000027155 9 6 0.000101567 0.000443986 0.000070834 10 1 -0.000084957 0.000111561 0.000245248 11 6 0.000317297 -0.000476117 0.000150840 12 6 0.000023369 0.000043344 -0.000062248 13 1 0.000125179 -0.000127376 -0.000250927 14 1 0.000035636 -0.000008690 0.000027155 15 1 0.000012904 -0.000005318 -0.000024922 16 1 -0.000006753 0.000018610 -0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476117 RMS 0.000176427 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.31171 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537650 0.029683 0.280095 2 1 0 -1.770960 -0.050449 1.328831 3 6 0 -0.723480 -1.106048 -0.285741 4 6 0 -1.941503 1.081931 -0.398678 5 1 0 -0.683387 -1.037457 -1.367434 6 1 0 -1.197134 -2.050441 -0.033544 7 1 0 -1.720923 1.201507 -1.443711 8 1 0 -2.505394 1.870631 0.061953 9 6 0 1.537650 0.029680 -0.280095 10 1 0 1.770960 -0.050453 -1.328831 11 6 0 1.941505 1.081926 0.398678 12 6 0 0.723478 -1.106050 0.285741 13 1 0 1.720926 1.201503 1.443711 14 1 0 2.505399 1.870625 -0.061953 15 1 0 0.683385 -1.037458 1.367434 16 1 0 1.197129 -2.050443 0.033544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 C 1.315696 2.072596 2.506708 0.000000 5 H 2.140772 3.070316 1.084607 2.648234 0.000000 6 H 2.131018 2.487028 1.086199 3.240241 1.751951 7 H 2.092431 3.042513 2.767779 1.074731 2.468858 8 H 2.091220 2.415558 3.486649 1.073407 3.717503 9 C 3.125905 3.679941 2.530340 3.636729 2.693342 10 H 3.679941 4.428133 2.902508 3.991223 2.645655 11 C 3.636729 3.991223 3.515368 3.964029 3.808018 12 C 2.530340 2.902508 1.555725 3.515368 2.171857 13 H 3.653147 3.711314 3.780333 4.101473 4.323910 14 H 4.455593 4.889995 4.397309 4.528836 4.508833 15 H 2.693342 2.645655 2.171857 3.808018 3.057379 16 H 3.444812 3.806219 2.163924 4.455288 2.554451 6 7 8 9 10 6 H 0.000000 7 H 3.583028 0.000000 8 H 4.134666 1.824868 0.000000 9 C 3.444812 3.653147 4.455593 0.000000 10 H 3.806219 3.711314 4.889995 1.077358 0.000000 11 C 4.455288 4.101473 4.528836 1.315696 2.072596 12 C 2.163924 3.780333 4.397309 1.507623 2.195073 13 H 4.612211 4.492609 4.496529 2.092431 3.042513 14 H 5.392987 4.496529 5.012325 2.091220 2.415558 15 H 2.554451 4.323910 4.508833 2.140772 3.070316 16 H 2.395203 4.612211 5.392987 2.131018 2.487028 11 12 13 14 15 11 C 0.000000 12 C 2.506708 0.000000 13 H 1.074731 2.767779 0.000000 14 H 1.073407 3.486649 1.824868 0.000000 15 H 2.648234 1.084607 2.468858 3.717503 0.000000 16 H 3.240241 1.086199 3.583028 4.134666 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673967 2.4327068 1.8859317 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 220.1863720703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691173335 A.U. after 10 cycles Convg = 0.2404D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-15 1.46D-08. Inverted reduced A of dimension 314 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 -0.000104274 0.000442407 -0.000073541 2 1 0.000081940 0.000109915 -0.000268412 3 6 -0.000024765 0.000031341 0.000063187 4 6 -0.000267042 -0.000466825 -0.000139372 5 1 -0.000013759 -0.000005981 0.000030558 6 1 0.000009242 0.000022413 0.000013271 7 1 -0.000116548 -0.000125347 0.000274969 8 1 -0.000030511 -0.000007923 -0.000029839 9 6 0.000104275 0.000442407 0.000073541 10 1 -0.000081940 0.000109915 0.000268412 11 6 0.000267041 -0.000466826 0.000139372 12 6 0.000024765 0.000031341 -0.000063187 13 1 0.000116548 -0.000125347 -0.000274969 14 1 0.000030512 -0.000007923 0.000029839 15 1 0.000013759 -0.000005981 -0.000030558 16 1 -0.000009242 0.000022413 -0.000013271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466826 RMS 0.000173902 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 = 11.62587 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534907 0.036869 0.280597 2 1 0 -1.745524 -0.026052 1.335315 3 6 0 -0.724669 -1.103321 -0.281940 4 6 0 -1.962880 1.072633 -0.408675 5 1 0 -0.690319 -1.041375 -1.364289 6 1 0 -1.198636 -2.045486 -0.021674 7 1 0 -1.765770 1.174736 -1.460288 8 1 0 -2.524251 1.864650 0.049303 9 6 0 1.534908 0.036866 -0.280597 10 1 0 1.745524 -0.026056 -1.335315 11 6 0 1.962882 1.072628 0.408675 12 6 0 0.724667 -1.103323 0.281940 13 1 0 1.765772 1.174732 1.460288 14 1 0 2.524255 1.864644 -0.049303 15 1 0 0.690316 -1.041377 1.364289 16 1 0 1.198632 -2.045489 0.021674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507636 2.195032 0.000000 4 C 1.315698 2.072644 2.506791 0.000000 5 H 2.140465 3.071189 1.084664 2.646061 0.000000 6 H 2.130880 2.493716 1.086305 3.233652 1.751925 7 H 2.092538 3.042646 2.768020 1.074787 2.465149 8 H 2.091191 2.415574 3.486698 1.073393 3.715714 9 C 3.120690 3.657371 2.530951 3.650169 2.699745 10 H 3.657371 4.395416 2.893433 3.977190 2.639137 11 C 3.650169 3.977190 3.526278 4.009947 3.827778 12 C 2.530951 2.893433 1.555164 3.526278 2.171656 13 H 3.685226 3.713045 3.798313 4.172085 4.349913 14 H 4.463899 4.870617 4.406636 4.570647 4.528534 15 H 2.699745 2.639137 2.171656 3.827778 3.057988 16 H 3.446084 3.804186 2.163088 4.461282 2.548975 6 7 8 9 10 6 H 0.000000 7 H 3.572265 0.000000 8 H 4.129341 1.824867 0.000000 9 C 3.446084 3.685226 4.463899 0.000000 10 H 3.804186 3.713045 4.870617 1.077380 0.000000 11 C 4.461282 4.172085 4.570647 1.315698 2.072644 12 C 2.163088 3.798313 4.406636 1.507636 2.195032 13 H 4.621010 4.582744 4.568496 2.092538 3.042646 14 H 5.399056 4.568496 5.049468 2.091191 2.415574 15 H 2.548975 4.349913 4.528534 2.140465 3.071189 16 H 2.397660 4.621010 5.399056 2.130880 2.493716 11 12 13 14 15 11 C 0.000000 12 C 2.506791 0.000000 13 H 1.074787 2.768020 0.000000 14 H 1.073393 3.486698 1.824867 0.000000 15 H 2.646061 1.084664 2.465149 3.715714 0.000000 16 H 3.233652 1.086305 3.572265 4.129341 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062507 2.4043082 1.8752568 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 220.0085229817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691256303 A.U. after 10 cycles Convg = 0.2369D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-15 1.51D-08. Inverted reduced A of dimension 315 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 -0.000108950 0.000437093 -0.000077481 2 1 0.000076614 0.000105933 -0.000286357 3 6 -0.000025100 0.000022946 0.000061678 4 6 -0.000225796 -0.000456681 -0.000125850 5 1 -0.000013993 -0.000006034 0.000034733 6 1 0.000011228 0.000025483 0.000011861 7 1 -0.000106647 -0.000120966 0.000293576 8 1 -0.000026561 -0.000007774 -0.000031629 9 6 0.000108951 0.000437092 0.000077482 10 1 -0.000076614 0.000105933 0.000286356 11 6 0.000225795 -0.000456681 0.000125850 12 6 0.000025100 0.000022946 -0.000061678 13 1 0.000106647 -0.000120966 -0.000293576 14 1 0.000026561 -0.000007774 0.000031629 15 1 0.000013993 -0.000006034 -0.000034733 16 1 -0.000011228 0.000025484 -0.000011861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456681 RMS 0.000171351 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 11.93998 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531903 0.044378 0.280784 2 1 0 -1.719634 -0.000534 1.340744 3 6 0 -0.725887 -1.100666 -0.278011 4 6 0 -1.983909 1.063103 -0.418486 5 1 0 -0.697458 -1.045856 -1.360971 6 1 0 -1.200212 -2.040362 -0.009190 7 1 0 -1.810426 1.146919 -1.475910 8 1 0 -2.542537 1.858749 0.036516 9 6 0 1.531903 0.044375 -0.280784 10 1 0 1.719634 -0.000538 -1.340744 11 6 0 1.983912 1.063099 0.418486 12 6 0 0.725885 -1.100667 0.278011 13 1 0 1.810429 1.146915 1.475910 14 1 0 2.542541 1.858743 -0.036517 15 1 0 0.697456 -1.045858 1.360971 16 1 0 1.200208 -2.040365 0.009190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195038 0.000000 4 C 1.315709 2.072693 2.506840 0.000000 5 H 2.140156 3.071938 1.084718 2.644039 0.000000 6 H 2.130786 2.500604 1.086406 3.226949 1.751889 7 H 2.092641 3.042767 2.768181 1.074833 2.461742 8 H 2.091169 2.415597 3.486729 1.073380 3.714030 9 C 3.114847 3.633712 2.531550 3.663019 2.706558 10 H 3.633712 4.361071 2.884485 3.962085 2.633521 11 C 3.663019 3.962085 3.536947 4.055136 3.847584 12 C 2.531550 2.884485 1.554607 3.536947 2.171444 13 H 3.716866 3.714330 3.815856 4.241787 4.375572 14 H 4.471431 4.849731 4.415772 4.611691 4.548458 15 H 2.706558 2.633521 2.171444 3.847584 3.058553 16 H 3.447368 3.802555 2.162258 4.466880 2.543133 6 7 8 9 10 6 H 0.000000 7 H 3.561235 0.000000 8 H 4.123953 1.824862 0.000000 9 C 3.447368 3.716866 4.471431 0.000000 10 H 3.802555 3.714330 4.849731 1.077393 0.000000 11 C 4.466880 4.241787 4.611691 1.315709 2.072693 12 C 2.162258 3.815856 4.415772 1.507661 2.195038 13 H 4.629062 4.671598 4.639706 2.092641 3.042767 14 H 5.404810 4.639706 5.085602 2.091169 2.415597 15 H 2.543133 4.375572 4.548458 2.140156 3.071938 16 H 2.400490 4.629062 5.404810 2.130786 2.500604 11 12 13 14 15 11 C 0.000000 12 C 2.506840 0.000000 13 H 1.074833 2.768181 0.000000 14 H 1.073380 3.486729 1.824862 0.000000 15 H 2.644039 1.084718 2.461742 3.714030 0.000000 16 H 3.226949 1.086406 3.561235 4.123953 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468440 2.3770132 1.8648092 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 219.8409228527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691333734 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-15 1.54D-08. Inverted reduced A of dimension 314 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 -0.000115168 0.000429079 -0.000082122 2 1 0.000069516 0.000100202 -0.000300343 3 6 -0.000024642 0.000016840 0.000058452 4 6 -0.000188879 -0.000445525 -0.000110435 5 1 -0.000013743 -0.000005681 0.000037635 6 1 0.000012728 0.000027781 0.000010119 7 1 -0.000095588 -0.000114804 0.000308147 8 1 -0.000023369 -0.000007891 -0.000032605 9 6 0.000115168 0.000429079 0.000082122 10 1 -0.000069515 0.000100202 0.000300343 11 6 0.000188878 -0.000445526 0.000110436 12 6 0.000024642 0.000016840 -0.000058452 13 1 0.000095588 -0.000114805 -0.000308148 14 1 0.000023369 -0.000007891 0.000032605 15 1 0.000013743 -0.000005681 -0.000037635 16 1 -0.000012728 0.000027781 -0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445526 RMS 0.000168509 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 = 0.31459 NET REACTION COORDINATE UP TO THIS POINT = 12.25457 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528729 0.052162 0.280621 2 1 0 -1.693443 0.025937 1.345030 3 6 0 -0.727108 -1.098021 -0.274026 4 6 0 -2.004731 1.053327 -0.428063 5 1 0 -0.704684 -1.050725 -1.357529 6 1 0 -1.201815 -2.035045 0.003694 7 1 0 -1.854975 1.118162 -1.490476 8 1 0 -2.560494 1.852819 0.023664 9 6 0 1.528730 0.052159 -0.280621 10 1 0 1.693443 0.025933 -1.345030 11 6 0 2.004733 1.053322 0.428063 12 6 0 0.727105 -1.098023 0.274026 13 1 0 1.854977 1.118158 1.490476 14 1 0 2.560498 1.852813 -0.023664 15 1 0 0.704682 -1.050727 1.357529 16 1 0 1.201810 -2.035048 -0.003694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 C 1.315728 2.072749 2.506860 0.000000 5 H 2.139847 3.072568 1.084767 2.642170 0.000000 6 H 2.130726 2.507693 1.086503 3.220113 1.751842 7 H 2.092744 3.042884 2.768267 1.074874 2.458641 8 H 2.091155 2.415633 3.486744 1.073368 3.712451 9 C 3.108544 3.609131 2.532145 3.675516 2.713710 10 H 3.609131 4.325208 2.875655 3.946246 2.628757 11 C 3.675516 3.946246 3.547416 4.099848 3.867337 12 C 2.532145 2.875655 1.554058 3.547416 2.171228 13 H 3.748275 3.715560 3.833025 4.310724 4.400802 14 H 4.478473 4.827714 4.424755 4.652315 4.568495 15 H 2.713710 2.628757 2.171228 3.867337 3.059061 16 H 3.448641 3.801211 2.161440 4.472142 2.537022 6 7 8 9 10 6 H 0.000000 7 H 3.549912 0.000000 8 H 4.118482 1.824856 0.000000 9 C 3.448641 3.748275 4.478473 0.000000 10 H 3.801211 3.715560 4.827714 1.077397 0.000000 11 C 4.472142 4.310724 4.652315 1.315728 2.072749 12 C 2.161440 3.833025 4.424755 1.507698 2.195091 13 H 4.636506 4.759182 4.710377 2.092744 3.042884 14 H 5.410286 4.710377 5.121211 2.091155 2.415633 15 H 2.537022 4.400802 4.568495 2.139847 3.072568 16 H 2.403637 4.636506 5.410286 2.130726 2.507693 11 12 13 14 15 11 C 0.000000 12 C 2.506860 0.000000 13 H 1.074874 2.768267 0.000000 14 H 1.073368 3.486744 1.824856 0.000000 15 H 2.642170 1.084767 2.458641 3.712451 0.000000 16 H 3.220113 1.086503 3.549912 4.118482 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895638 2.3505487 1.8544632 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 219.6811665026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691405533 A.U. after 10 cycles Convg = 0.2492D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-15 1.55D-08. Inverted reduced A of dimension 314 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 -0.000123364 0.000419551 -0.000087271 2 1 0.000061048 0.000093200 -0.000312286 3 6 -0.000023554 0.000011961 0.000053764 4 6 -0.000152271 -0.000433679 -0.000092860 5 1 -0.000013108 -0.000005019 0.000039607 6 1 0.000013871 0.000029432 0.000008072 7 1 -0.000083453 -0.000107367 0.000320785 8 1 -0.000020578 -0.000008078 -0.000032889 9 6 0.000123365 0.000419550 0.000087271 10 1 -0.000061048 0.000093200 0.000312285 11 6 0.000152269 -0.000433679 0.000092861 12 6 0.000023554 0.000011961 -0.000053764 13 1 0.000083453 -0.000107367 -0.000320785 14 1 0.000020578 -0.000008078 0.000032889 15 1 0.000013108 -0.000005019 -0.000039607 16 1 -0.000013871 0.000029432 -0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433679 RMS 0.000165595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.56884 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525473 0.060155 0.280081 2 1 0 -1.667181 0.053128 1.348090 3 6 0 -0.728308 -1.095348 -0.270049 4 6 0 -2.025373 1.043327 -0.437330 5 1 0 -0.711879 -1.055829 -1.354016 6 1 0 -1.203405 -2.029535 0.016766 7 1 0 -1.899302 1.088651 -1.503854 8 1 0 -2.578242 1.846798 0.010847 9 6 0 1.525473 0.060152 -0.280081 10 1 0 1.667181 0.053124 -1.348090 11 6 0 2.025375 1.043323 0.437330 12 6 0 0.728305 -1.095350 0.270049 13 1 0 1.899304 1.088646 1.503854 14 1 0 2.578246 1.846792 -0.010847 15 1 0 0.711877 -1.055831 1.354016 16 1 0 1.203401 -2.029538 -0.016766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 C 1.315753 2.072805 2.506849 0.000000 5 H 2.139540 3.073071 1.084811 2.640462 0.000000 6 H 2.130696 2.514955 1.086594 3.213147 1.751783 7 H 2.092840 3.042988 2.768276 1.074906 2.455854 8 H 2.091149 2.415679 3.486744 1.073356 3.710985 9 C 3.101943 3.583857 2.532747 3.687800 2.721120 10 H 3.583857 4.288048 2.866972 3.930005 2.624831 11 C 3.687800 3.930005 3.557677 4.144103 3.886891 12 C 2.532747 2.866972 1.553521 3.557677 2.171010 13 H 3.779486 3.717039 3.849794 4.378737 4.425436 14 H 4.485222 4.804955 4.433585 4.692627 4.588490 15 H 2.721120 2.624831 2.171010 3.886891 3.059497 16 H 3.449882 3.800074 2.160639 4.477092 2.530740 6 7 8 9 10 6 H 0.000000 7 H 3.538310 0.000000 8 H 4.112927 1.824848 0.000000 9 C 3.449882 3.779486 4.485222 0.000000 10 H 3.800074 3.717039 4.804955 1.077392 0.000000 11 C 4.477092 4.378737 4.692627 1.315753 2.072805 12 C 2.160639 3.849794 4.433585 1.507748 2.195189 13 H 4.643414 4.845175 4.780406 2.092840 3.042988 14 H 5.415493 4.780406 5.156533 2.091149 2.415679 15 H 2.530740 4.425436 4.588490 2.139540 3.073071 16 H 2.407039 4.643414 5.415493 2.130696 2.514955 11 12 13 14 15 11 C 0.000000 12 C 2.506849 0.000000 13 H 1.074906 2.768276 0.000000 14 H 1.073356 3.486744 1.824848 0.000000 15 H 2.640462 1.084811 2.455854 3.710985 0.000000 16 H 3.213147 1.086594 3.538310 4.112927 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4345871 2.3248091 1.8441635 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 219.5281784355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691470940 A.U. after 10 cycles Convg = 0.2500D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-15 1.57D-08. Inverted reduced A of dimension 315 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 -0.000132136 0.000405814 -0.000091774 2 1 0.000051225 0.000084612 -0.000320030 3 6 -0.000021866 0.000007881 0.000047709 4 6 -0.000114919 -0.000418049 -0.000073492 5 1 -0.000012102 -0.000004109 0.000040516 6 1 0.000014596 0.000030296 0.000005786 7 1 -0.000070061 -0.000098236 0.000329241 8 1 -0.000017949 -0.000008207 -0.000032384 9 6 0.000132136 0.000405814 0.000091774 10 1 -0.000051225 0.000084612 0.000320030 11 6 0.000114918 -0.000418049 0.000073493 12 6 0.000021866 0.000007880 -0.000047709 13 1 0.000070060 -0.000098237 -0.000329241 14 1 0.000017949 -0.000008207 0.000032384 15 1 0.000012102 -0.000004109 -0.000040516 16 1 -0.000014596 0.000030296 -0.000005786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418049 RMS 0.000161545 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 12.88307 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522204 0.068321 0.279148 2 1 0 -1.640977 0.080912 1.349887 3 6 0 -0.729471 -1.092603 -0.266129 4 6 0 -2.045926 1.033096 -0.446261 5 1 0 -0.718962 -1.061045 -1.350471 6 1 0 -1.204956 -2.023821 0.029877 7 1 0 -1.943441 1.058467 -1.515998 8 1 0 -2.595944 1.840612 -0.001889 9 6 0 1.522204 0.068317 -0.279148 10 1 0 1.640977 0.080908 -1.349887 11 6 0 2.045929 1.033092 0.446261 12 6 0 0.729469 -1.092605 0.266129 13 1 0 1.943443 1.058462 1.515998 14 1 0 2.595948 1.840606 0.001889 15 1 0 0.718959 -1.061047 1.350471 16 1 0 1.204951 -2.023823 -0.029877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195333 0.000000 4 C 1.315787 2.072869 2.506811 0.000000 5 H 2.139234 3.073452 1.084851 2.638913 0.000000 6 H 2.130689 2.522387 1.086679 3.206038 1.751710 7 H 2.092935 3.043089 2.768212 1.074934 2.453381 8 H 2.091152 2.415741 3.486732 1.073344 3.709630 9 C 3.095176 3.558037 2.533367 3.700038 2.728739 10 H 3.558037 4.249706 2.858441 3.913625 2.621711 11 C 3.700038 3.913625 3.567762 4.188063 3.906184 12 C 2.533367 2.858441 1.552999 3.567762 2.170793 13 H 3.810628 3.719041 3.866204 4.445916 4.449422 14 H 4.491887 4.781753 4.442293 4.732854 4.608371 15 H 2.728739 2.621711 2.170793 3.906184 3.059853 16 H 3.451078 3.799075 2.159856 4.481779 2.524351 6 7 8 9 10 6 H 0.000000 7 H 3.526412 0.000000 8 H 4.107274 1.824839 0.000000 9 C 3.451078 3.810628 4.491887 0.000000 10 H 3.799075 3.719041 4.781753 1.077380 0.000000 11 C 4.481779 4.445916 4.732854 1.315787 2.072869 12 C 2.159856 3.866204 4.442293 1.507812 2.195333 13 H 4.649886 4.929591 4.849925 2.092935 3.043089 14 H 5.420466 4.849925 5.191893 2.091152 2.415741 15 H 2.524351 4.449422 4.608371 2.139234 3.073452 16 H 2.410648 4.649886 5.420466 2.130689 2.522387 11 12 13 14 15 11 C 0.000000 12 C 2.506811 0.000000 13 H 1.074934 2.768212 0.000000 14 H 1.073344 3.486732 1.824839 0.000000 15 H 2.638913 1.084851 2.453381 3.709630 0.000000 16 H 3.206038 1.086679 3.526412 4.107274 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4822022 2.2996172 1.8338284 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 219.3801520871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691529099 A.U. after 10 cycles Convg = 0.2468D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-15 1.56D-08. Inverted reduced A of dimension 314 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 -0.000142640 0.000389624 -0.000095831 2 1 0.000040276 0.000074860 -0.000325750 3 6 -0.000019651 0.000003935 0.000040273 4 6 -0.000073840 -0.000399867 -0.000051756 5 1 -0.000010777 -0.000002984 0.000040629 6 1 0.000015021 0.000030486 0.000003226 7 1 -0.000055468 -0.000087878 0.000335927 8 1 -0.000015279 -0.000008176 -0.000031153 9 6 0.000142641 0.000389623 0.000095831 10 1 -0.000040276 0.000074860 0.000325750 11 6 0.000073839 -0.000399867 0.000051756 12 6 0.000019652 0.000003935 -0.000040273 13 1 0.000055468 -0.000087878 -0.000335927 14 1 0.000015279 -0.000008176 0.000031153 15 1 0.000010777 -0.000002984 -0.000040629 16 1 -0.000015021 0.000030487 -0.000003226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399867 RMS 0.000157133 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 = 13.19725 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519007 0.076614 0.277805 2 1 0 -1.615011 0.109125 1.350386 3 6 0 -0.730581 -1.089743 -0.262320 4 6 0 -2.066466 1.022633 -0.454818 5 1 0 -0.725837 -1.066238 -1.346941 6 1 0 -1.206440 -2.017896 0.042858 7 1 0 -1.987374 1.027725 -1.526850 8 1 0 -2.613761 1.834184 -0.014480 9 6 0 1.519007 0.076611 -0.277805 10 1 0 1.615012 0.109121 -1.350386 11 6 0 2.066468 1.022628 0.454818 12 6 0 0.730578 -1.089744 0.262320 13 1 0 1.987377 1.027720 1.526850 14 1 0 2.613765 1.834178 0.014480 15 1 0 0.725835 -1.066239 1.346941 16 1 0 1.206436 -2.017898 -0.042858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195522 0.000000 4 C 1.315827 2.072937 2.506746 0.000000 5 H 2.138932 3.073708 1.084887 2.637528 0.000000 6 H 2.130697 2.529975 1.086758 3.198772 1.751621 7 H 2.093026 3.043184 2.768074 1.074958 2.451229 8 H 2.091165 2.415820 3.486709 1.073334 3.708390 9 C 3.088402 3.531874 2.534021 3.712399 2.736509 10 H 3.531874 4.210370 2.850082 3.897412 2.619361 11 C 3.712399 3.897412 3.577692 4.231854 3.925133 12 C 2.534021 2.850082 1.552492 3.577692 2.170580 13 H 3.841802 3.721849 3.882276 4.512281 4.472680 14 H 4.498686 4.758467 4.450908 4.773197 4.628047 15 H 2.736509 2.619361 2.170580 3.925133 3.060123 16 H 3.452223 3.798147 2.159090 4.486249 2.517929 6 7 8 9 10 6 H 0.000000 7 H 3.514206 0.000000 8 H 4.101507 1.824829 0.000000 9 C 3.452223 3.841802 4.498686 0.000000 10 H 3.798147 3.721849 4.758467 1.077360 0.000000 11 C 4.486249 4.512281 4.773197 1.315827 2.072937 12 C 2.159090 3.882276 4.450908 1.507892 2.195522 13 H 4.656015 5.012358 4.918999 2.093026 3.043184 14 H 5.425242 4.918999 5.227606 2.091165 2.415820 15 H 2.517929 4.472680 4.628047 2.138932 3.073708 16 H 2.414398 4.656015 5.425242 2.130697 2.529975 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 1.074958 2.768074 0.000000 14 H 1.073334 3.486709 1.824829 0.000000 15 H 2.637528 1.084887 2.451229 3.708390 0.000000 16 H 3.198772 1.086758 3.514206 4.101507 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326931 2.2748165 1.8233839 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 219.2354923984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691578840 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= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154483 0.000370026 -0.000099040 2 1 0.000028266 0.000063928 -0.000328347 3 6 -0.000016914 -0.000000174 0.000031417 4 6 -0.000027795 -0.000377860 -0.000027528 5 1 -0.000009128 -0.000001694 0.000039802 6 1 0.000015087 0.000029851 0.000000442 7 1 -0.000039618 -0.000076212 0.000339758 8 1 -0.000012418 -0.000007865 -0.000029051 9 6 0.000154484 0.000370026 0.000099040 10 1 -0.000028265 0.000063928 0.000328347 11 6 0.000027794 -0.000377861 0.000027528 12 6 0.000016914 -0.000000174 -0.000031417 13 1 0.000039618 -0.000076212 -0.000339758 14 1 0.000012418 -0.000007865 0.000029051 15 1 0.000009128 -0.000001694 -0.000039802 16 1 -0.000015087 0.000029851 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377861 RMS 0.000152142 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 = 13.51149 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515981 0.084984 0.276038 2 1 0 -1.589493 0.137584 1.349570 3 6 0 -0.731616 -1.086710 -0.258686 4 6 0 -2.087090 1.011931 -0.462965 5 1 0 -0.732388 -1.071242 -1.343494 6 1 0 -1.207829 -2.011756 0.055502 7 1 0 -2.031096 0.996549 -1.536372 8 1 0 -2.631892 1.827416 -0.026848 9 6 0 1.515981 0.084981 -0.276038 10 1 0 1.589493 0.137580 -1.349570 11 6 0 2.087093 1.011926 0.462965 12 6 0 0.731614 -1.086711 0.258686 13 1 0 2.031099 0.996545 1.536372 14 1 0 2.631896 1.827410 0.026848 15 1 0 0.732386 -1.071244 1.343494 16 1 0 1.207824 -2.011759 -0.055502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077331 0.000000 3 C 1.507987 2.195754 0.000000 4 C 1.315873 2.073010 2.506658 0.000000 5 H 2.138635 3.073838 1.084918 2.636316 0.000000 6 H 2.130708 2.537704 1.086832 3.191331 1.751513 7 H 2.093114 3.043271 2.767869 1.074976 2.449410 8 H 2.091188 2.415918 3.486678 1.073323 3.707276 9 C 3.081814 3.505615 2.534729 3.725091 2.744354 10 H 3.505615 4.170289 2.841912 3.881730 2.617713 11 C 3.725090 3.881730 3.587502 4.275646 3.943648 12 C 2.534729 2.841912 1.552004 3.587502 2.170374 13 H 3.873132 3.725774 3.898048 4.577889 4.495134 14 H 4.505887 4.735528 4.459466 4.813913 4.647411 15 H 2.744354 2.617713 2.170374 3.943648 3.060305 16 H 3.453312 3.797220 2.158339 4.490566 2.511557 6 7 8 9 10 6 H 0.000000 7 H 3.501676 0.000000 8 H 4.095605 1.824817 0.000000 9 C 3.453312 3.873132 4.505887 0.000000 10 H 3.797220 3.725774 4.735529 1.077331 0.000000 11 C 4.490566 4.577889 4.813913 1.315873 2.073010 12 C 2.158339 3.898048 4.459466 1.507987 2.195754 13 H 4.661920 5.093445 4.987733 2.093114 3.043271 14 H 5.429871 4.987733 5.264061 2.091188 2.415918 15 H 2.511557 4.495134 4.647411 2.138635 3.073838 16 H 2.418202 4.661920 5.429871 2.130708 2.537704 11 12 13 14 15 11 C 0.000000 12 C 2.506658 0.000000 13 H 1.074976 2.767869 0.000000 14 H 1.073323 3.486678 1.824817 0.000000 15 H 2.636316 1.084918 2.449410 3.707276 0.000000 16 H 3.191331 1.086832 3.501676 4.095605 1.751513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5864123 2.2502178 1.8127408 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 219.0922091259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691618803 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= 1.68D+01 2.09D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-01 1.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-03 1.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 8.85D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-15 1.53D-08. Inverted reduced A of dimension 312 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 -0.000167416 0.000347024 -0.000101202 2 1 0.000015341 0.000051992 -0.000327247 3 6 -0.000013724 -0.000004807 0.000021340 4 6 0.000024609 -0.000351607 -0.000000730 5 1 -0.000007187 -0.000000331 0.000037882 6 1 0.000014711 0.000028215 -0.000002442 7 1 -0.000022533 -0.000063354 0.000340213 8 1 -0.000009220 -0.000007131 -0.000025951 9 6 0.000167416 0.000347023 0.000101202 10 1 -0.000015341 0.000051992 0.000327246 11 6 -0.000024610 -0.000351606 0.000000730 12 6 0.000013725 -0.000004807 -0.000021340 13 1 0.000022533 -0.000063354 -0.000340213 14 1 0.000009220 -0.000007131 0.000025951 15 1 0.000007187 -0.000000331 -0.000037882 16 1 -0.000014711 0.000028215 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351607 RMS 0.000146800 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 13.82591 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513264 0.093362 0.273833 2 1 0 -1.564719 0.166033 1.347439 3 6 0 -0.732548 -1.083429 -0.255325 4 6 0 -2.107927 1.000983 -0.470652 5 1 0 -0.738446 -1.075829 -1.340226 6 1 0 -1.209083 -2.005403 0.067517 7 1 0 -2.074585 0.965118 -1.544524 8 1 0 -2.650602 1.820174 -0.038876 9 6 0 1.513264 0.093359 -0.273833 10 1 0 1.564720 0.166029 -1.347439 11 6 0 2.107929 1.000978 0.470652 12 6 0 0.732545 -1.083430 0.255325 13 1 0 2.074587 0.965113 1.544524 14 1 0 2.650607 1.820168 0.038876 15 1 0 0.738443 -1.075831 1.340226 16 1 0 1.209078 -2.005406 -0.067517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077293 0.000000 3 C 1.508099 2.196023 0.000000 4 C 1.315925 2.073083 2.506553 0.000000 5 H 2.138349 3.073841 1.084944 2.635296 0.000000 6 H 2.130706 2.545548 1.086899 3.183694 1.751385 7 H 2.093194 3.043346 2.767606 1.074988 2.447952 8 H 2.091221 2.416030 3.486645 1.073313 3.706304 9 C 3.075680 3.479625 2.535516 3.738388 2.752161 10 H 3.479625 4.129862 2.833954 3.867071 2.616646 11 C 3.738388 3.867071 3.597235 4.319664 3.961598 12 C 2.535516 2.833954 1.551535 3.597235 2.170174 13 H 3.904777 3.731209 3.913564 4.642806 4.516679 14 H 4.513854 4.713542 4.468016 4.855340 4.666305 15 H 2.752161 2.616646 2.170174 3.961598 3.060397 16 H 3.454344 3.796209 2.157597 4.494821 2.505345 6 7 8 9 10 6 H 0.000000 7 H 3.488806 0.000000 8 H 4.089541 1.824800 0.000000 9 C 3.454344 3.904777 4.513854 0.000000 10 H 3.796209 3.731209 4.713542 1.077293 0.000000 11 C 4.494821 4.642806 4.855340 1.315925 2.073083 12 C 2.157597 3.913565 4.468016 1.508099 2.196023 13 H 4.667763 5.172799 5.056254 2.093194 3.043346 14 H 5.434429 5.056254 5.301779 2.091221 2.416030 15 H 2.505345 4.516679 4.666305 2.138349 3.073841 16 H 2.421928 4.667763 5.434429 2.130706 2.545548 11 12 13 14 15 11 C 0.000000 12 C 2.506553 0.000000 13 H 1.074988 2.767606 0.000000 14 H 1.073313 3.486645 1.824800 0.000000 15 H 2.635296 1.084944 2.447952 3.706304 0.000000 16 H 3.183694 1.086899 3.488806 4.089541 1.751385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6438165 2.2255795 1.8017848 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 218.9477304049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691647495 A.U. after 10 cycles Convg = 0.2815D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+01 2.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-01 1.16D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-03 1.77D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-05 8.67D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 1.51D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 56.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180484 0.000320563 -0.000102240 2 1 0.000001807 0.000039381 -0.000320817 3 6 -0.000010233 -0.000010353 0.000010555 4 6 0.000084558 -0.000320473 0.000028589 5 1 -0.000005012 0.000000917 0.000034553 6 1 0.000013719 0.000025272 -0.000005153 7 1 -0.000004368 -0.000049526 0.000335656 8 1 -0.000005497 -0.000005781 -0.000021638 9 6 0.000180484 0.000320562 0.000102240 10 1 -0.000001807 0.000039381 0.000320817 11 6 -0.000084559 -0.000320472 -0.000028589 12 6 0.000010233 -0.000010353 -0.000010555 13 1 0.000004367 -0.000049526 -0.000335656 14 1 0.000005497 -0.000005781 0.000021638 15 1 0.000005012 0.000000917 -0.000034553 16 1 -0.000013719 0.000025272 0.000005153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335656 RMS 0.000141274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 14.14027 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511067 0.101630 0.271171 2 1 0 -1.541176 0.194050 1.344018 3 6 0 -0.733327 -1.079791 -0.252391 4 6 0 -2.129130 0.989793 -0.477804 5 1 0 -0.743732 -1.079640 -1.337306 6 1 0 -1.210146 -1.998857 0.078430 7 1 0 -2.117736 0.933740 -1.551270 8 1 0 -2.670259 1.812265 -0.050368 9 6 0 1.511067 0.101627 -0.271171 10 1 0 1.541177 0.194046 -1.344018 11 6 0 2.129133 0.989789 0.477804 12 6 0 0.733324 -1.079792 0.252391 13 1 0 2.117738 0.933735 1.551270 14 1 0 2.670263 1.812259 0.050368 15 1 0 0.743730 -1.079642 1.337306 16 1 0 1.210142 -1.998859 -0.078430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.508228 2.196318 0.000000 4 C 1.315979 2.073146 2.506443 0.000000 5 H 2.138084 3.073712 1.084965 2.634507 0.000000 6 H 2.130668 2.553456 1.086960 3.175840 1.751231 7 H 2.093262 3.043396 2.767306 1.074989 2.446910 8 H 2.091264 2.416146 3.486618 1.073304 3.705513 9 C 3.070411 3.454500 2.536415 3.752676 2.759738 10 H 3.454500 4.089797 2.826248 3.854179 2.615938 11 C 3.752675 3.854179 3.606940 4.364171 3.978758 12 C 2.536415 2.826248 1.551087 3.606940 2.169984 13 H 3.936912 3.738682 3.928874 4.707035 4.537132 14 H 4.523110 4.693437 4.476610 4.897917 4.684451 15 H 2.759738 2.615938 2.169984 3.978758 3.060408 16 H 3.455322 3.794991 2.156854 4.499142 2.499471 6 7 8 9 10 6 H 0.000000 7 H 3.475596 0.000000 8 H 4.083279 1.824772 0.000000 9 C 3.455322 3.936913 4.523110 0.000000 10 H 3.794992 3.738682 4.693437 1.077242 0.000000 11 C 4.499142 4.707035 4.897917 1.315979 2.073146 12 C 2.156854 3.928874 4.476610 1.508228 2.196318 13 H 4.673775 5.250239 5.124644 2.093262 3.043396 14 H 5.439022 5.124644 5.341472 2.091264 2.416146 15 H 2.499471 4.537132 4.684451 2.138084 3.073712 16 H 2.425365 4.673775 5.439022 2.130668 2.553455 11 12 13 14 15 11 C 0.000000 12 C 2.506443 0.000000 13 H 1.074989 2.767306 0.000000 14 H 1.073304 3.486618 1.824772 0.000000 15 H 2.634507 1.084965 2.446910 3.705513 0.000000 16 H 3.175840 1.086960 3.475596 4.083279 1.751231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7054715 2.2005920 1.7903683 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 218.7986299864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691663364 A.U. after 10 cycles Convg = 0.2979D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.49D-08. Inverted reduced A of dimension 311 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 -0.000191221 0.000290369 -0.000102136 2 1 -0.000011652 0.000026736 -0.000305641 3 6 -0.000006782 -0.000017334 0.000000232 4 6 0.000152820 -0.000283257 0.000059999 5 1 -0.000002747 0.000001697 0.000029290 6 1 0.000011807 0.000020537 -0.000007142 7 1 0.000014401 -0.000035179 0.000322543 8 1 -0.000000935 -0.000003569 -0.000015813 9 6 0.000191221 0.000290368 0.000102136 10 1 0.000011652 0.000026736 0.000305640 11 6 -0.000152821 -0.000283256 -0.000059998 12 6 0.000006783 -0.000017334 -0.000000231 13 1 -0.000014401 -0.000035179 -0.000322542 14 1 0.000000935 -0.000003569 0.000015812 15 1 0.000002747 0.000001697 -0.000029290 16 1 -0.000011807 0.000020537 0.000007142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322543 RMS 0.000135452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510577 0.101927 0.271002 2 1 0 -1.540035 0.195218 1.343396 3 6 0 -0.733393 -1.080011 -0.252185 4 6 0 -2.128624 0.989717 -0.477800 5 1 0 -0.744102 -1.080352 -1.337061 6 1 0 -1.210308 -1.998780 0.079196 7 1 0 -2.117835 0.932777 -1.550813 8 1 0 -2.669196 1.812695 -0.050668 9 6 0 1.510577 0.101923 -0.271002 10 1 0 1.540036 0.195215 -1.343397 11 6 0 2.128626 0.989712 0.477801 12 6 0 0.733391 -1.080012 0.252185 13 1 0 2.117837 0.932772 1.550811 14 1 0 2.669202 1.812691 0.050667 15 1 0 0.744100 -1.080353 1.337061 16 1 0 1.210304 -1.998783 -0.079196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508216 2.196078 0.000000 4 C 1.315621 2.072299 2.506261 0.000000 5 H 2.138021 3.073344 1.084929 2.634466 0.000000 6 H 2.130709 2.553537 1.086921 3.175635 1.751183 7 H 2.092388 3.042087 2.766664 1.074577 2.446532 8 H 2.091075 2.415502 3.486501 1.073291 3.705470 9 C 3.069388 3.452713 2.536282 3.751630 2.760042 10 H 3.452713 4.087260 2.825849 3.852214 2.616179 11 C 3.751630 3.852214 3.606631 4.363181 3.978876 12 C 2.536282 2.825849 1.551079 3.606631 2.169952 13 H 3.936191 3.737250 3.928308 4.706478 4.536868 14 H 4.521705 4.690953 4.476281 4.896498 4.684669 15 H 2.760042 2.616179 2.169952 3.978876 3.060339 16 H 3.455259 3.794967 2.156856 4.498717 2.499089 6 7 8 9 10 6 H 0.000000 7 H 3.474846 0.000000 8 H 4.083204 1.824470 0.000000 9 C 3.455259 3.936192 4.521702 0.000000 10 H 3.794967 3.737250 4.690951 1.076848 0.000000 11 C 4.498716 4.706479 4.896496 1.315621 2.072299 12 C 2.156856 3.928309 4.476279 1.508216 2.196079 13 H 4.672922 5.249856 5.123932 2.092386 3.042086 14 H 5.438632 5.123934 5.339359 2.091078 2.415504 15 H 2.499089 4.536869 4.684667 2.138021 3.073344 16 H 2.425789 4.672923 5.438630 2.130709 2.553537 11 12 13 14 15 11 C 0.000000 12 C 2.506260 0.000000 13 H 1.074574 2.766663 0.000000 14 H 1.073294 3.486503 1.824471 0.000000 15 H 2.634466 1.084929 2.446532 3.705473 0.000000 16 H 3.175635 1.086921 3.474846 4.083207 1.751183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7056078 2.2016729 1.7909162 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 218.8288639816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.691664323 A.U. after 8 cycles Convg = 0.2400D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D+01 2.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-01 1.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-03 1.75D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 8.50D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-10 3.71D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 1.49D-08. Inverted reduced A of dimension 311 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 0.000003992 0.000016605 -0.000005519 2 1 0.000004095 0.000004920 -0.000001413 3 6 -0.000001538 0.000007580 0.000005661 4 6 -0.000043644 -0.000021646 -0.000012560 5 1 -0.000000874 -0.000000596 0.000000619 6 1 -0.000000091 0.000001294 0.000001748 7 1 -0.000007450 -0.000005601 -0.000001517 8 1 -0.000002602 -0.000002553 -0.000002601 9 6 -0.000003999 0.000016622 0.000004869 10 1 -0.000004106 0.000004880 0.000001962 11 6 0.000044945 -0.000019602 0.000009813 12 6 0.000001538 0.000007530 -0.000005745 13 1 0.000007450 -0.000005669 0.000003374 14 1 0.000001334 -0.000004484 0.000003576 15 1 0.000000871 -0.000000606 -0.000000530 16 1 0.000000079 0.000001326 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044945 RMS 0.000011362 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 = 0.0000791330 Magnitude of analytic gradient = 0.0000787186 Magnitude of difference = 0.0000020036 Angle between gradients (degrees)= 1.4231 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 = 0.31487 NET REACTION COORDINATE UP TO THIS POINT = 14.45514 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000802 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 0.31438 3 -0.00465 0.62864 4 -0.00965 0.94289 5 -0.01551 1.25713 6 -0.02167 1.57135 7 -0.02767 1.88554 8 -0.03324 2.19969 9 -0.03822 2.51373 10 -0.04255 2.82766 11 -0.04629 3.14158 12 -0.04954 3.45562 13 -0.05240 3.76980 14 -0.05491 4.08406 15 -0.05712 4.39835 16 -0.05907 4.71266 17 -0.06079 5.02698 18 -0.06230 5.34129 19 -0.06364 5.65561 20 -0.06481 5.96993 21 -0.06584 6.28425 22 -0.06674 6.59856 23 -0.06754 6.91289 24 -0.06823 7.22724 25 -0.06884 7.54159 26 -0.06936 7.85591 27 -0.06981 8.17026 28 -0.07018 8.48453 29 -0.07050 8.79882 30 -0.07077 9.11304 31 -0.07099 9.42719 32 -0.07117 9.74126 33 -0.07132 10.05525 34 -0.07145 10.36921 35 -0.07156 10.68335 36 -0.07167 10.99754 37 -0.07176 11.31171 38 -0.07185 11.62587 39 -0.07193 11.93998 40 -0.07201 12.25457 41 -0.07208 12.56884 42 -0.07215 12.88307 43 -0.07221 13.19725 44 -0.07226 13.51149 45 -0.07230 13.82591 46 -0.07233 14.14027 47 -0.07234 14.45514 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510577 0.101927 0.271002 2 1 0 -1.540035 0.195218 1.343396 3 6 0 -0.733393 -1.080011 -0.252185 4 6 0 -2.128624 0.989717 -0.477800 5 1 0 -0.744102 -1.080352 -1.337061 6 1 0 -1.210308 -1.998780 0.079196 7 1 0 -2.117835 0.932777 -1.550813 8 1 0 -2.669196 1.812695 -0.050668 9 6 0 1.510577 0.101923 -0.271002 10 1 0 1.540036 0.195215 -1.343397 11 6 0 2.128626 0.989712 0.477801 12 6 0 0.733391 -1.080012 0.252185 13 1 0 2.117837 0.932772 1.550811 14 1 0 2.669202 1.812691 0.050667 15 1 0 0.744100 -1.080353 1.337061 16 1 0 1.210304 -1.998783 -0.079196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076847 0.000000 3 C 1.508216 2.196078 0.000000 4 C 1.315621 2.072299 2.506261 0.000000 5 H 2.138021 3.073344 1.084929 2.634466 0.000000 6 H 2.130709 2.553537 1.086921 3.175635 1.751183 7 H 2.092388 3.042087 2.766664 1.074577 2.446532 8 H 2.091075 2.415502 3.486501 1.073291 3.705470 9 C 3.069388 3.452713 2.536282 3.751630 2.760042 10 H 3.452713 4.087260 2.825849 3.852214 2.616179 11 C 3.751630 3.852214 3.606631 4.363181 3.978876 12 C 2.536282 2.825849 1.551079 3.606631 2.169952 13 H 3.936191 3.737250 3.928308 4.706478 4.536868 14 H 4.521705 4.690953 4.476281 4.896498 4.684669 15 H 2.760042 2.616179 2.169952 3.978876 3.060339 16 H 3.455259 3.794967 2.156856 4.498717 2.499089 6 7 8 9 10 6 H 0.000000 7 H 3.474846 0.000000 8 H 4.083204 1.824470 0.000000 9 C 3.455259 3.936192 4.521702 0.000000 10 H 3.794967 3.737250 4.690951 1.076848 0.000000 11 C 4.498716 4.706479 4.896496 1.315621 2.072299 12 C 2.156856 3.928309 4.476279 1.508216 2.196079 13 H 4.672922 5.249856 5.123932 2.092386 3.042086 14 H 5.438632 5.123934 5.339359 2.091078 2.415504 15 H 2.499089 4.536869 4.684667 2.138021 3.073344 16 H 2.425789 4.672923 5.438630 2.130709 2.553537 11 12 13 14 15 11 C 0.000000 12 C 2.506260 0.000000 13 H 1.074574 2.766663 0.000000 14 H 1.073294 3.486503 1.824471 0.000000 15 H 2.634466 1.084929 2.446532 3.705473 0.000000 16 H 3.175635 1.086921 3.474846 4.083207 1.751183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7056078 2.2016729 1.7909162 ********************************************************************** 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 0.35811 0.36386 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90400 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94795 1.01732 1.02436 1.05225 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62850 1.65959 Alpha virt. eigenvalues -- 1.72737 1.77104 1.97781 2.18739 2.25872 Alpha virt. eigenvalues -- 2.48886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266844 0.398168 0.267378 0.548922 -0.050448 -0.048756 2 H 0.398168 0.461292 -0.041281 -0.040248 0.002268 -0.000202 3 C 0.267378 -0.041281 5.458832 -0.078366 0.391211 0.387699 4 C 0.548922 -0.040248 -0.078366 5.187325 0.001950 0.000599 5 H -0.050448 0.002268 0.391211 0.001950 0.500922 -0.023234 6 H -0.048756 -0.000202 0.387699 0.000599 -0.023234 0.503915 7 H -0.055037 0.002329 -0.001972 0.399967 0.002360 0.000077 8 H -0.051152 -0.002167 0.002629 0.396367 0.000056 -0.000064 9 C 0.001661 0.000176 -0.090588 0.000718 -0.001294 0.003922 10 H 0.000176 0.000018 -0.000368 0.000054 0.001947 -0.000026 11 C 0.000718 0.000054 0.000824 -0.000061 0.000086 -0.000049 12 C -0.090588 -0.000368 0.248155 0.000824 -0.041211 -0.044980 13 H 0.000031 0.000029 0.000000 0.000000 0.000004 0.000000 14 H 0.000006 0.000001 -0.000071 0.000005 0.000001 0.000001 15 H -0.001294 0.001947 -0.041211 0.000086 0.002906 -0.001247 16 H 0.003922 -0.000026 -0.044980 -0.000049 -0.001247 -0.001428 7 8 9 10 11 12 1 C -0.055037 -0.051152 0.001661 0.000176 0.000718 -0.090588 2 H 0.002329 -0.002167 0.000176 0.000018 0.000054 -0.000368 3 C -0.001972 0.002629 -0.090588 -0.000368 0.000824 0.248155 4 C 0.399967 0.396367 0.000718 0.000054 -0.000061 0.000824 5 H 0.002360 0.000056 -0.001294 0.001947 0.000086 -0.041211 6 H 0.000077 -0.000064 0.003922 -0.000026 -0.000049 -0.044980 7 H 0.471944 -0.021816 0.000031 0.000029 0.000000 0.000000 8 H -0.021816 0.467260 0.000006 0.000001 0.000005 -0.000071 9 C 0.000031 0.000006 5.266844 0.398168 0.548922 0.267378 10 H 0.000029 0.000001 0.398168 0.461292 -0.040248 -0.041281 11 C 0.000000 0.000005 0.548922 -0.040248 5.187325 -0.078367 12 C 0.000000 -0.000071 0.267378 -0.041281 -0.078367 5.458832 13 H 0.000000 0.000000 -0.055037 0.002329 0.399967 -0.001972 14 H 0.000000 0.000000 -0.051152 -0.002167 0.396367 0.002629 15 H 0.000004 0.000001 -0.050448 0.002268 0.001950 0.391211 16 H 0.000000 0.000001 -0.048756 -0.000202 0.000599 0.387699 13 14 15 16 1 C 0.000031 0.000006 -0.001294 0.003922 2 H 0.000029 0.000001 0.001947 -0.000026 3 C 0.000000 -0.000071 -0.041211 -0.044980 4 C 0.000000 0.000005 0.000086 -0.000049 5 H 0.000004 0.000001 0.002906 -0.001247 6 H 0.000000 0.000001 -0.001247 -0.001428 7 H 0.000000 0.000000 0.000004 0.000000 8 H 0.000000 0.000000 0.000001 0.000001 9 C -0.055037 -0.051152 -0.050448 -0.048756 10 H 0.002329 -0.002167 0.002268 -0.000202 11 C 0.399967 0.396367 0.001950 0.000599 12 C -0.001972 0.002629 0.391211 0.387699 13 H 0.471943 -0.021816 0.002360 0.000077 14 H -0.021816 0.467261 0.000056 -0.000064 15 H 0.002360 0.000056 0.500922 -0.023234 16 H 0.000077 -0.000064 -0.023234 0.503915 Mulliken atomic charges: 1 1 C -0.190552 2 H 0.218011 3 C -0.457892 4 C -0.418092 5 H 0.213725 6 H 0.223772 7 H 0.202083 8 H 0.208945 9 C -0.190551 10 H 0.218011 11 C -0.418092 12 C -0.457892 13 H 0.202084 14 H 0.208944 15 H 0.213725 16 H 0.223772 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027459 3 C -0.020395 4 C -0.007064 9 C 0.027459 11 C -0.007064 12 C -0.020395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012569 2 H 0.013364 3 C 0.101308 4 C -0.132783 5 H -0.020468 6 H -0.042348 7 H 0.035480 8 H 0.032877 9 C 0.012569 10 H 0.013364 11 C -0.132782 12 C 0.101308 13 H 0.035480 14 H 0.032877 15 H -0.020468 16 H -0.042348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025933 2 H 0.000000 3 C 0.038492 4 C -0.064425 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025933 10 H 0.000000 11 C -0.064425 12 C 0.038492 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.6622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8333 YY= -38.3576 ZZ= -36.2951 XY= 0.0000 XZ= -0.1891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0047 YY= 0.4711 ZZ= 2.5336 XY= 0.0000 XZ= -0.1891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8379 ZZZ= 0.0000 XYY= 0.0000 XXY= 8.2027 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.0583 YYZ= 0.0000 XYZ= 0.7249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.9860 YYYY= -251.7603 ZZZZ= -100.7009 XXXY= 0.0003 XXXZ= -38.1547 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -31.9018 ZZZY= 0.0000 XXYY= -133.8301 XXZZ= -120.4776 YYZZ= -62.2567 XXYZ= 0.0000 YYXZ= -13.5289 ZZXY= 0.0001 N-N= 2.188288639816D+02 E-N=-9.759111665301D+02 KE= 2.312795749553D+02 Exact polarizability: 51.796 0.000 60.097 8.716 0.000 56.215 Approx polarizability: 37.996 0.000 50.690 6.576 0.000 52.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003992 0.000016605 -0.000005519 2 1 0.000004095 0.000004920 -0.000001413 3 6 -0.000001538 0.000007580 0.000005661 4 6 -0.000043644 -0.000021646 -0.000012560 5 1 -0.000000874 -0.000000596 0.000000619 6 1 -0.000000091 0.000001294 0.000001748 7 1 -0.000007450 -0.000005601 -0.000001517 8 1 -0.000002602 -0.000002553 -0.000002601 9 6 -0.000003999 0.000016622 0.000004869 10 1 -0.000004106 0.000004880 0.000001962 11 6 0.000044945 -0.000019602 0.000009813 12 6 0.000001538 0.000007530 -0.000005745 13 1 0.000007450 -0.000005669 0.000003374 14 1 0.000001334 -0.000004484 0.000003576 15 1 0.000000871 -0.000000606 -0.000000530 16 1 0.000000079 0.000001326 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044945 RMS 0.000011362 This type of calculation cannot be archived. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 38 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 17:24:08 2010.