Entering Link 1 = C:\G09W\l1.exe PID= 4824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\I RC\CHAIR_TS_IRC_50_modchk.chk %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Chair_IRC_MODRED_50 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97642 1.20664 0.25686 H -0.82207 1.27819 1.31756 H -1.30025 2.12643 -0.198 C -1.4128 0.00073 -0.27749 H -1.80551 0.00115 -1.27911 C -0.97759 -1.2058 0.25642 H -1.30235 -2.12498 -0.19898 H -0.8231 -1.27809 1.31703 C 0.97776 1.20577 -0.25697 H 0.82426 1.27769 -1.31776 H 1.30195 2.12516 0.19844 C 1.41259 -0.0006 0.27756 H 1.80379 -0.0006 1.27979 C 0.97656 -1.20673 -0.25655 H 1.29993 -2.12618 0.19927 H 0.82271 -1.27886 -1.31725 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 DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976417 1.206643 0.256856 2 1 0 -0.822067 1.278189 1.317557 3 1 0 -1.300248 2.126426 -0.197997 4 6 0 -1.412801 0.000728 -0.277486 5 1 0 -1.805507 0.001153 -1.279111 6 6 0 -0.977586 -1.205801 0.256417 7 1 0 -1.302352 -2.124982 -0.198983 8 1 0 -0.823100 -1.278089 1.317030 9 6 0 0.977759 1.205774 -0.256965 10 1 0 0.824264 1.277688 -1.317761 11 1 0 1.301951 2.125158 0.198438 12 6 0 1.412590 -0.000601 0.277561 13 1 0 1.803791 -0.000604 1.279794 14 6 0 0.976561 -1.206726 -0.256549 15 1 0 1.299931 -2.126184 0.199270 16 1 0 0.822707 -1.278859 -1.317247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.075992 1.801407 0.000000 4 C 1.389310 2.127213 2.130159 0.000000 5 H 2.121271 3.056249 2.437392 1.075858 0.000000 6 C 2.412444 2.705626 3.378511 1.389308 2.121329 7 H 3.378424 3.756613 4.251409 2.130025 2.437271 8 H 2.705803 2.556278 3.756820 2.127346 3.056392 9 C 2.020598 2.392433 2.457721 2.677188 3.200385 10 H 2.393098 3.107299 2.547112 2.777995 2.923479 11 H 2.457243 2.545827 2.632224 3.479883 4.043618 12 C 2.676793 2.776794 3.479927 2.879395 3.574826 13 H 3.198969 2.920936 4.042670 3.573736 4.424368 14 C 3.146754 3.447851 4.036978 2.677206 3.200704 15 H 4.036436 4.164516 5.000344 3.479938 4.044121 16 H 3.448531 4.023179 4.166008 2.777758 2.923593 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074240 1.801445 0.000000 9 C 3.146844 4.036856 3.448207 0.000000 10 H 3.448538 4.165612 4.023422 1.074253 0.000000 11 H 4.036699 5.000403 4.165235 1.075992 1.801458 12 C 2.676919 3.480086 2.776829 1.389294 2.127252 13 H 3.199353 4.043252 2.921286 2.121157 3.056272 14 C 2.020353 2.457631 2.391657 2.412500 2.705860 15 H 2.457123 2.632581 2.544782 3.378445 3.756859 16 H 2.392240 2.546039 3.106139 2.705853 2.556548 11 12 13 14 15 11 H 0.000000 12 C 2.130106 0.000000 13 H 2.437219 1.075876 0.000000 14 C 3.378512 1.389292 2.121176 0.000000 15 H 4.251343 2.130006 2.437108 1.075984 0.000000 16 H 3.756901 2.127279 3.056319 1.074223 1.801534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905650 4.0330806 2.4712646 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7499352032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.619322247 A.U. after 11 cycles Convg = 0.3101D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-01 2.28D-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= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-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= 4.33D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.26D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10051 -1.03225 -0.95521 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74762 -0.65468 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50791 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47897 -0.33715 -0.28105 Alpha virt. eigenvalues -- 0.14408 0.20677 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34113 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41867 0.53020 0.53984 Alpha virt. eigenvalues -- 0.57302 0.57356 0.87997 0.88837 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97950 0.98265 1.06960 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09171 1.12132 1.14699 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29577 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40625 1.41951 1.43380 Alpha virt. eigenvalues -- 1.45956 1.48840 1.61270 1.62706 1.67688 Alpha virt. eigenvalues -- 1.77721 1.95842 2.00043 2.28245 2.30787 Alpha virt. eigenvalues -- 2.75377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372962 0.397080 0.387635 0.438417 -0.042379 -0.112811 2 H 0.397080 0.474475 -0.024094 -0.049754 0.002275 0.000553 3 H 0.387635 -0.024094 0.471780 -0.044477 -0.002380 0.003385 4 C 0.438417 -0.049754 -0.044477 5.303633 0.407687 0.438410 5 H -0.042379 0.002275 -0.002380 0.407687 0.468727 -0.042373 6 C -0.112811 0.000553 0.003385 0.438410 -0.042373 5.373109 7 H 0.003386 -0.000042 -0.000062 -0.044500 -0.002381 0.387645 8 H 0.000557 0.001854 -0.000042 -0.049720 0.002274 0.397082 9 C 0.093382 -0.021004 -0.010522 -0.055729 0.000217 -0.018439 10 H -0.020943 0.000956 -0.000559 -0.006367 0.000395 0.000460 11 H -0.010553 -0.000562 -0.000291 0.001082 -0.000016 0.000187 12 C -0.055809 -0.006396 0.001082 -0.052610 0.000009 -0.055803 13 H 0.000218 0.000399 -0.000016 0.000010 0.000004 0.000218 14 C -0.018442 0.000460 0.000187 -0.055744 0.000217 0.093356 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010560 16 H 0.000461 -0.000005 -0.000011 -0.006372 0.000395 -0.020995 7 8 9 10 11 12 1 C 0.003386 0.000557 0.093382 -0.020943 -0.010553 -0.055809 2 H -0.000042 0.001854 -0.021004 0.000956 -0.000562 -0.006396 3 H -0.000062 -0.000042 -0.010522 -0.000559 -0.000291 0.001082 4 C -0.044500 -0.049720 -0.055729 -0.006367 0.001082 -0.052610 5 H -0.002381 0.002274 0.000217 0.000395 -0.000016 0.000009 6 C 0.387645 0.397082 -0.018439 0.000460 0.000187 -0.055803 7 H 0.471801 -0.024084 0.000187 -0.000011 0.000000 0.001083 8 H -0.024084 0.474429 0.000461 -0.000005 -0.000011 -0.006398 9 C 0.000187 0.000461 5.372951 0.397051 0.387631 0.438438 10 H -0.000011 -0.000005 0.397051 0.474402 -0.024085 -0.049733 11 H 0.000000 -0.000011 0.387631 -0.024085 0.471790 -0.044491 12 C 0.001083 -0.006398 0.438438 -0.049733 -0.044491 5.303726 13 H -0.000016 0.000399 -0.042411 0.002277 -0.002382 0.407689 14 C -0.010526 -0.021052 -0.112810 0.000548 0.003386 0.438415 15 H -0.000291 -0.000565 0.003387 -0.000042 -0.000062 -0.044506 16 H -0.000563 0.000960 0.000553 0.001855 -0.000042 -0.049718 13 14 15 16 1 C 0.000218 -0.018442 0.000187 0.000461 2 H 0.000399 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055744 0.001083 -0.006372 5 H 0.000004 0.000217 -0.000016 0.000395 6 C 0.000218 0.093356 -0.010560 -0.020995 7 H -0.000016 -0.010526 -0.000291 -0.000563 8 H 0.000399 -0.021052 -0.000565 0.000960 9 C -0.042411 -0.112810 0.003387 0.000553 10 H 0.002277 0.000548 -0.000042 0.001855 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438415 -0.044506 -0.049718 13 H 0.468845 -0.042413 -0.002382 0.002276 14 C -0.042413 5.373137 0.387645 0.397057 15 H -0.002382 0.387645 0.471789 -0.024068 16 H 0.002276 0.397057 -0.024068 0.474366 Mulliken atomic charges: 1 1 C -0.433347 2 H 0.223815 3 H 0.218386 4 C -0.225047 5 H 0.207347 6 C -0.433421 7 H 0.218374 8 H 0.223862 9 C -0.433340 10 H 0.223802 11 H 0.218418 12 C -0.224978 13 H 0.207286 14 C -0.433418 15 H 0.218412 16 H 0.223851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017701 6 C 0.008815 9 C 0.008880 12 C -0.017692 14 C 0.008845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084276 2 H -0.009788 3 H 0.018009 4 C -0.212425 5 H 0.027442 6 C 0.084230 7 H 0.017974 8 H -0.009742 9 C 0.084366 10 H -0.009744 11 H 0.018004 12 C -0.212581 13 H 0.027422 14 C 0.084261 15 H 0.017992 16 H -0.009697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092496 2 H 0.000000 3 H 0.000000 4 C -0.184983 5 H 0.000000 6 C 0.092463 7 H 0.000000 8 H 0.000000 9 C 0.092627 10 H 0.000000 11 H 0.000000 12 C -0.185159 13 H 0.000000 14 C 0.092556 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0004 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3707 YY= -35.6435 ZZ= -36.8777 XY= 0.0043 XZ= 2.0250 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4067 YY= 3.3205 ZZ= 2.0863 XY= 0.0043 XZ= 2.0250 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0174 YYY= 0.0038 ZZZ= 0.0001 XYY= -0.0010 XXY= 0.0030 XXZ= -0.0104 XZZ= 0.0038 YZZ= -0.0008 YYZ= 0.0019 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7089 YYYY= -308.2620 ZZZZ= -86.4871 XXXY= 0.0293 XXXZ= 13.2414 YYYX= 0.0085 YYYZ= -0.0068 ZZZX= 2.6501 ZZZY= -0.0024 XXYY= -111.4858 XXZZ= -73.4718 YYZZ= -68.8256 XXYZ= -0.0029 YYXZ= 4.0248 ZZXY= 0.0016 N-N= 2.317499352032D+02 E-N=-1.001840288941D+03 KE= 2.312262301391D+02 Exact polarizability: 64.177 0.004 70.940 5.808 -0.003 49.761 Approx polarizability: 63.886 0.004 69.191 7.402 -0.004 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042238 -0.000031255 0.000029792 2 1 0.000038484 0.000006524 -0.000013317 3 1 0.000026269 0.000004259 -0.000020215 4 6 0.000076542 0.000027744 -0.000032219 5 1 0.000021985 -0.000009275 -0.000001858 6 6 -0.000025947 0.000021589 0.000046868 7 1 0.000037323 -0.000018527 -0.000004717 8 1 -0.000020570 0.000006155 0.000004949 9 6 0.000030848 -0.000027390 -0.000011813 10 1 -0.000065184 0.000002273 0.000012549 11 1 -0.000008634 0.000004517 0.000002362 12 6 -0.000083061 0.000015725 0.000072797 13 1 0.000018547 -0.000003097 -0.000017129 14 6 0.000014927 0.000029517 -0.000038362 15 1 -0.000015999 -0.000020215 -0.000014252 16 1 -0.000003292 -0.000008544 -0.000015436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083061 RMS 0.000030100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999198 1.203168 0.260095 2 1 0 -0.811540 1.275792 1.314767 3 1 0 -1.300184 2.127546 -0.200150 4 6 0 -1.412803 0.007668 -0.277472 5 1 0 -1.805502 0.004025 -1.279102 6 6 0 -0.954820 -1.209295 0.253213 7 1 0 -1.302410 -2.123864 -0.196800 8 1 0 -0.833681 -1.280473 1.319867 9 6 0 1.000522 1.202275 -0.260175 10 1 0 0.813739 1.275293 -1.314971 11 1 0 1.301842 2.126275 0.200613 12 6 0 1.412582 0.006340 0.277571 13 1 0 1.803770 0.002278 1.279809 14 6 0 0.953777 -1.210202 -0.253325 15 1 0 1.300016 -2.125069 0.197109 16 1 0 0.833248 -1.281261 -1.320037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073696 0.000000 3 H 1.075589 1.805334 0.000000 4 C 1.374506 2.122470 2.124275 0.000000 5 H 2.111207 3.055079 2.434917 1.075866 0.000000 6 C 2.412881 2.706120 3.385162 1.404412 2.131617 7 H 3.371918 3.752793 4.251412 2.135913 2.439752 8 H 2.705362 2.556366 3.760674 2.132178 3.057615 9 C 2.066292 2.401961 2.480519 2.692865 3.216797 10 H 2.402660 3.091448 2.537288 2.764194 2.911671 11 H 2.480011 2.535951 2.632708 3.476545 4.043401 12 C 2.692469 2.762970 3.476612 2.879388 3.574814 13 H 3.215367 2.909108 4.042471 3.573724 4.424350 14 C 3.146755 3.428618 4.027869 2.661671 3.184365 15 H 4.045678 4.156162 5.000358 3.483272 4.044314 16 H 3.468006 4.023188 4.174403 2.791599 2.935410 6 7 8 9 10 6 C 0.000000 7 H 1.076925 0.000000 8 H 1.075868 1.797581 0.000000 9 C 3.146840 4.046074 3.467689 0.000000 10 H 3.429312 4.157242 4.023469 1.073692 0.000000 11 H 4.027571 5.000376 4.173622 1.075591 1.805384 12 C 2.661382 3.483386 2.790692 1.374492 2.122509 13 H 3.183023 4.043417 2.933122 2.111102 3.055096 14 C 1.974671 2.434822 2.382200 2.412940 2.706360 15 H 2.434353 2.632069 2.554719 3.371947 3.753040 16 H 2.382747 2.555911 3.122138 2.705409 2.556633 11 12 13 14 15 11 H 0.000000 12 C 2.124220 0.000000 13 H 2.434740 1.075884 0.000000 14 C 3.385157 1.404395 2.131454 0.000000 15 H 4.251346 2.135895 2.439593 1.076919 0.000000 16 H 3.760752 2.132110 3.057546 1.075849 1.797670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904632 4.0322500 2.4709407 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7487673295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.620552206 A.U. after 10 cycles Convg = 0.7784D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+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= 7.85D-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 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.26D-08. Inverted reduced A of dimension 318 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 -0.012593706 -0.001252520 0.002227557 2 1 0.000530943 -0.000153261 -0.000510526 3 1 -0.000033735 -0.000085226 -0.000030857 4 6 0.000019497 0.003582924 -0.000383205 5 1 -0.000027471 0.000123866 0.000013017 6 6 0.012654986 -0.002321552 -0.001494183 7 1 0.000043771 0.000174607 0.000160941 8 1 -0.000421568 -0.000060447 -0.000247803 9 6 0.012582086 -0.001261372 -0.002205986 10 1 -0.000557188 -0.000157510 0.000507962 11 1 0.000049789 -0.000085426 0.000012672 12 6 -0.000023748 0.003571485 0.000423551 13 1 0.000067847 0.000130516 -0.000031835 14 6 -0.012667321 -0.002303546 0.001501363 15 1 -0.000020566 0.000173295 -0.000180296 16 1 0.000396382 -0.000075834 0.000237629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012667321 RMS 0.003800800 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 -1.022011 1.200480 0.263496 2 1 0 -0.799935 1.273195 1.310568 3 1 0 -1.302261 2.128444 -0.201419 4 6 0 -1.412646 0.014198 -0.277966 5 1 0 -1.806620 0.006636 -1.279027 6 6 0 -0.931935 -1.213148 0.249943 7 1 0 -1.302420 -2.122605 -0.194205 8 1 0 -0.841952 -1.282363 1.320992 9 6 0 1.023287 1.199547 -0.263537 10 1 0 0.801677 1.272541 -1.310703 11 1 0 1.304181 2.127198 0.201598 12 6 0 1.412466 0.012865 0.278071 13 1 0 1.805706 0.004918 1.279424 14 6 0 0.930854 -1.214025 -0.250040 15 1 0 1.300342 -2.123821 0.194261 16 1 0 0.841109 -1.283156 -1.321104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.075083 1.808282 0.000000 4 C 1.361265 2.117528 2.118509 0.000000 5 H 2.102440 3.053455 2.432630 1.075824 0.000000 6 C 2.415346 2.706335 3.392213 1.419912 2.142591 7 H 3.366157 3.748105 4.251056 2.141283 2.442279 8 H 2.704668 2.555925 3.763407 2.136219 3.058138 9 C 2.112110 2.409848 2.504971 2.709064 3.234599 10 H 2.410215 3.071843 2.527773 2.748308 2.899436 11 H 2.504757 2.527140 2.637416 3.475039 4.045506 12 C 2.708749 2.747581 3.474957 2.879312 3.575906 13 H 3.233800 2.898079 4.044962 3.575379 4.426575 14 C 3.147576 3.408429 4.020108 2.645998 3.169005 15 H 4.055749 4.146929 5.001186 3.486320 4.045076 16 H 3.485775 4.019161 4.181716 2.801906 2.945472 6 7 8 9 10 6 C 0.000000 7 H 1.077793 0.000000 8 H 1.077049 1.792724 0.000000 9 C 3.147642 4.055911 3.485646 0.000000 10 H 3.408764 4.147386 4.019313 1.072845 0.000000 11 H 4.020007 5.001185 4.181392 1.075076 1.808316 12 C 2.645773 3.486242 2.801375 1.361255 2.117558 13 H 3.168310 4.044549 2.944301 2.102390 3.053474 14 C 1.928721 2.411668 2.369736 2.415380 2.706420 15 H 2.411532 2.631592 2.562616 3.366172 3.748181 16 H 2.369973 2.563063 3.132630 2.704710 2.556023 11 12 13 14 15 11 H 0.000000 12 C 2.118485 0.000000 13 H 2.432551 1.075829 0.000000 14 C 3.392215 1.419898 2.142533 0.000000 15 H 4.251027 2.141266 2.442232 1.077800 0.000000 16 H 3.763452 2.136230 3.058157 1.077039 1.792747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881918 4.0302179 2.4693035 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7378660909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.623976102 A.U. after 10 cycles Convg = 0.7476D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.76D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.19D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.49D-08. Inverted reduced A of dimension 317 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 -0.022709169 -0.001854909 0.003960231 2 1 0.000826198 -0.000255840 -0.000679937 3 1 -0.000346051 -0.000023596 0.000003808 4 6 0.000025981 0.005627622 -0.000711281 5 1 -0.000152105 0.000213336 0.000030251 6 6 0.022909861 -0.003818067 -0.003313837 7 1 0.000089611 0.000246415 0.000246304 8 1 -0.000535865 -0.000132961 -0.000226558 9 6 0.022685128 -0.001888065 -0.003958627 10 1 -0.000833631 -0.000258931 0.000690318 11 1 0.000350965 -0.000019890 -0.000007014 12 6 0.000004826 0.005628020 0.000703212 13 1 0.000168796 0.000212414 -0.000037519 14 6 -0.022923650 -0.003795308 0.003332266 15 1 -0.000087661 0.000250599 -0.000252685 16 1 0.000526765 -0.000130840 0.000221069 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923650 RMS 0.006828633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # 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 -1.044957 1.198563 0.267197 2 1 0 -0.789707 1.270593 1.305976 3 1 0 -1.308076 2.129274 -0.201329 4 6 0 -1.412553 0.019773 -0.278665 5 1 0 -1.809005 0.008785 -1.278663 6 6 0 -0.908851 -1.216826 0.246309 7 1 0 -1.301240 -2.121078 -0.191871 8 1 0 -0.847271 -1.284017 1.320718 9 6 0 1.046216 1.197601 -0.267228 10 1 0 0.791369 1.269920 -1.306091 11 1 0 1.310029 2.128028 0.201468 12 6 0 1.412400 0.018441 0.278762 13 1 0 1.808244 0.007064 1.279000 14 6 0 0.907755 -1.217678 -0.246399 15 1 0 1.299191 -2.122291 0.191889 16 1 0 0.846350 -1.284788 -1.320819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072101 0.000000 3 H 1.074696 1.810526 0.000000 4 C 1.350051 2.112717 2.113502 0.000000 5 H 2.095000 3.051473 2.430649 1.075775 0.000000 6 C 2.419311 2.706353 3.399433 1.434745 2.153588 7 H 3.361018 3.742812 4.250368 2.145499 2.444433 8 H 2.704106 2.555302 3.765571 2.139495 3.058275 9 C 2.158383 2.418866 2.532794 2.726344 3.254009 10 H 2.419178 3.053308 2.523223 2.734180 2.890183 11 H 2.532624 2.522701 2.648909 3.476739 4.050969 12 C 2.726065 2.733556 3.476650 2.879425 3.578144 13 H 3.253333 2.889046 4.050507 3.577711 4.430140 14 C 3.148823 3.388618 4.014228 2.629858 3.154452 15 H 4.065559 4.137191 5.002825 3.487608 4.045354 16 H 3.502267 4.013316 4.189347 2.809023 2.953984 6 7 8 9 10 6 C 0.000000 7 H 1.078723 0.000000 8 H 1.078267 1.787368 0.000000 9 C 3.148884 4.065693 3.502185 0.000000 10 H 3.388894 4.137555 4.013460 1.072107 0.000000 11 H 4.014161 5.002834 4.189119 1.074694 1.810550 12 C 2.629667 3.487532 2.808591 1.350043 2.112732 13 H 3.153881 4.044916 2.953031 2.094968 3.051481 14 C 1.882238 2.387209 2.353799 2.419334 2.706406 15 H 2.387106 2.628596 2.565980 3.361022 3.742849 16 H 2.353985 2.566330 3.137845 2.704118 2.555342 11 12 13 14 15 11 H 0.000000 12 C 2.113484 0.000000 13 H 2.430594 1.075778 0.000000 14 C 3.399435 1.434730 2.153535 0.000000 15 H 4.250344 2.145483 2.444401 1.078723 0.000000 16 H 3.765590 2.139504 3.058297 1.078265 1.787389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848506 4.0262190 2.4664499 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7161317772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.628970129 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.34D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029253164 -0.001567612 0.005345119 2 1 0.000916804 -0.000291450 -0.000776425 3 1 -0.000878728 0.000032395 0.000123367 4 6 0.000127274 0.006005958 -0.001182352 5 1 -0.000306158 0.000201697 0.000055709 6 6 0.029374010 -0.004502337 -0.004740801 7 1 0.000291493 0.000271427 0.000262233 8 1 -0.000359504 -0.000148901 -0.000299287 9 6 0.029235363 -0.001603145 -0.005335156 10 1 -0.000923448 -0.000293290 0.000778459 11 1 0.000880645 0.000032266 -0.000126586 12 6 -0.000096631 0.006006842 0.001173137 13 1 0.000319229 0.000201647 -0.000060853 14 6 -0.029390892 -0.004470371 0.004749429 15 1 -0.000288519 0.000272040 -0.000265759 16 1 0.000352228 -0.000147167 0.000299766 ------------------------------------------------------------------- Cartesian Forces: Max 0.029390892 RMS 0.008738425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # 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 -1.068088 1.197414 0.271251 2 1 0 -0.781276 1.268295 1.301246 3 1 0 -1.318458 2.130089 -0.199737 4 6 0 -1.412380 0.024242 -0.279616 5 1 0 -1.812395 0.010163 -1.278103 6 6 0 -0.885784 -1.220157 0.242352 7 1 0 -1.297952 -2.119529 -0.189971 8 1 0 -0.849335 -1.285327 1.319194 9 6 0 1.069334 1.196425 -0.271274 10 1 0 0.782884 1.267610 -1.301355 11 1 0 1.320423 2.128836 0.199851 12 6 0 1.412250 0.022911 0.279705 13 1 0 1.811739 0.008442 1.278401 14 6 0 0.884675 -1.220983 -0.242436 15 1 0 1.295925 -2.120740 0.189962 16 1 0 0.848355 -1.286082 -1.319284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071529 0.000000 3 H 1.074429 1.812237 0.000000 4 C 1.341016 2.108337 2.109453 0.000000 5 H 2.089033 3.049450 2.429183 1.075726 0.000000 6 C 2.424607 2.706395 3.406875 1.448546 2.164274 7 H 3.356736 3.737384 4.249679 2.148694 2.446277 8 H 2.703709 2.554592 3.767266 2.142005 3.058060 9 C 2.205200 2.429557 2.564838 2.744629 3.274948 10 H 2.429838 3.036467 2.524494 2.721966 2.883954 11 H 2.564689 2.524033 2.668963 3.482444 4.060502 12 C 2.744376 2.721412 3.482359 2.879475 3.581238 13 H 3.274356 2.882964 4.060099 3.580867 4.435095 14 C 3.150524 3.369697 4.010648 2.613127 3.140464 15 H 4.074961 4.127381 5.005638 3.486599 4.044456 16 H 3.517145 4.005961 4.197462 2.812256 2.959990 6 7 8 9 10 6 C 0.000000 7 H 1.079656 0.000000 8 H 1.079428 1.781777 0.000000 9 C 3.150582 4.075072 3.517097 0.000000 10 H 3.369935 4.127682 4.006108 1.071534 0.000000 11 H 4.010600 5.005643 4.197296 1.074428 1.812257 12 C 2.612962 3.486523 2.811901 1.341009 2.108347 13 H 3.139981 4.044077 2.959192 2.089010 3.049456 14 C 1.835632 2.360931 2.334442 2.424623 2.706430 15 H 2.360857 2.621555 2.564219 3.356735 3.737398 16 H 2.334586 2.564491 3.137470 2.703701 2.554594 11 12 13 14 15 11 H 0.000000 12 C 2.109438 0.000000 13 H 2.429143 1.075730 0.000000 14 C 3.406873 1.448530 2.164227 0.000000 15 H 4.249658 2.148680 2.446258 1.079656 0.000000 16 H 3.767265 2.142011 3.058083 1.079426 1.781796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806461 4.0200637 2.4624571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6835277621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.634836234 A.U. after 11 cycles Convg = 0.3005D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.44D-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 -0.032439528 -0.000835633 0.006277545 2 1 0.000768569 -0.000257732 -0.000795224 3 1 -0.001561996 0.000067836 0.000308660 4 6 0.000299615 0.005133048 -0.001605821 5 1 -0.000455795 0.000110915 0.000084875 6 6 0.032026117 -0.004354585 -0.005661726 7 1 0.000574712 0.000261059 0.000219949 8 1 -0.000005336 -0.000124360 -0.000398716 9 6 0.032424890 -0.000872782 -0.006268758 10 1 -0.000773795 -0.000259029 0.000796606 11 1 0.001563141 0.000066781 -0.000310996 12 6 -0.000271394 0.005134555 0.001596759 13 1 0.000466253 0.000110873 -0.000088979 14 6 -0.032042082 -0.004320134 0.005669365 15 1 -0.000572659 0.000261840 -0.000222769 16 1 -0.000000711 -0.000122652 0.000399229 ------------------------------------------------------------------- Cartesian Forces: Max 0.032439528 RMS 0.009580183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25695 # 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 -1.091463 1.196922 0.275640 2 1 0 -0.775231 1.266576 1.296617 3 1 0 -1.334326 2.130835 -0.196457 4 6 0 -1.412086 0.027585 -0.280786 5 1 0 -1.816782 0.010523 -1.277303 6 6 0 -0.863064 -1.223001 0.238137 7 1 0 -1.292323 -2.118094 -0.188595 8 1 0 -0.848081 -1.286232 1.316639 9 6 0 1.092700 1.195907 -0.275657 10 1 0 0.776799 1.265882 -1.296719 11 1 0 1.336299 2.129569 0.196553 12 6 0 1.411975 0.026256 0.280870 13 1 0 1.816205 0.008802 1.277571 14 6 0 0.861945 -1.223803 -0.238216 15 1 0 1.290311 -2.119300 0.188566 16 1 0 0.847054 -1.286972 -1.316721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071096 0.000000 3 H 1.074267 1.813504 0.000000 4 C 1.334076 2.104491 2.106375 0.000000 5 H 2.084530 3.047550 2.428315 1.075693 0.000000 6 C 2.430967 2.706675 3.414553 1.461052 2.174332 7 H 3.353385 3.732189 4.249143 2.150996 2.447724 8 H 2.703510 2.553926 3.768585 2.143825 3.057530 9 C 2.252664 2.442582 2.602079 2.763866 3.297501 10 H 2.442841 3.022282 2.532897 2.712327 2.881487 11 H 2.601944 2.532480 2.699387 3.492823 4.074866 12 C 2.763637 2.711827 3.492744 2.879371 3.585111 13 H 3.296973 2.880608 4.074510 3.584787 4.441394 14 C 3.152739 3.352320 4.009855 2.595959 3.127114 15 H 4.083841 4.118058 5.010050 3.483154 4.042146 16 H 3.530325 3.997744 4.206521 2.811573 2.963287 6 7 8 9 10 6 C 0.000000 7 H 1.080535 0.000000 8 H 1.080458 1.776254 0.000000 9 C 3.152795 4.083934 3.530305 0.000000 10 H 3.352533 4.118313 3.997895 1.071101 0.000000 11 H 4.009820 5.010053 4.206400 1.074266 1.813521 12 C 2.595818 3.483082 2.811280 1.334070 2.104497 13 H 3.126699 4.041816 2.962610 2.084514 3.047554 14 C 1.789573 2.333043 2.312069 2.430976 2.706697 15 H 2.332989 2.610029 2.557200 3.353379 3.732187 16 H 2.312182 2.557414 3.131784 2.703488 2.553899 11 12 13 14 15 11 H 0.000000 12 C 2.106363 0.000000 13 H 2.428285 1.075696 0.000000 14 C 3.414548 1.461037 2.174290 0.000000 15 H 4.249125 2.150983 2.447716 1.080535 0.000000 16 H 3.768570 2.143828 3.057554 1.080456 1.776270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760605 4.0110357 2.4572546 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6380858665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.640987034 A.U. after 11 cycles Convg = 0.2395D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.19D-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 -0.033105523 -0.000138169 0.006705823 2 1 0.000466281 -0.000165850 -0.000740500 3 1 -0.002272699 0.000072660 0.000509274 4 6 0.000500046 0.003714701 -0.001864293 5 1 -0.000575206 -0.000026588 0.000117844 6 6 0.031423685 -0.003603720 -0.005989583 7 1 0.000843878 0.000223096 0.000151762 8 1 0.000369279 -0.000075419 -0.000465185 9 6 0.033093647 -0.000174753 -0.006698412 10 1 -0.000470472 -0.000166965 0.000741587 11 1 0.002273467 0.000070793 -0.000510933 12 6 -0.000475320 0.003716538 0.001855738 13 1 0.000583652 -0.000026700 -0.000121199 14 6 -0.031437935 -0.003570010 0.005996493 15 1 -0.000842487 0.000224035 -0.000154053 16 1 -0.000374291 -0.000073649 0.000465639 ------------------------------------------------------------------- Cartesian Forces: Max 0.033105523 RMS 0.009579560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033121109 Current lowest Hessian eigenvalue = 0.0004406333 Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57112 # 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 -1.115234 1.196892 0.280315 2 1 0 -0.772030 1.265711 1.292280 3 1 0 -1.356431 2.131346 -0.191402 4 6 0 -1.411663 0.029888 -0.282117 5 1 0 -1.822139 0.009667 -1.276195 6 6 0 -0.841177 -1.225240 0.233816 7 1 0 -1.284539 -2.116858 -0.187715 8 1 0 -0.843881 -1.286656 1.313387 9 6 0 1.116463 1.195851 -0.280327 10 1 0 0.773566 1.265007 -1.292377 11 1 0 1.358410 2.130061 0.191486 12 6 0 1.411568 0.028560 0.282194 13 1 0 1.821628 0.007945 1.276438 14 6 0 0.840048 -1.226018 -0.233891 15 1 0 1.282537 -2.118056 0.187669 16 1 0 0.842816 -1.287382 -1.313463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070793 0.000000 3 H 1.074196 1.814431 0.000000 4 C 1.328947 2.101217 2.104140 0.000000 5 H 2.081332 3.045889 2.427999 1.075682 0.000000 6 C 2.438030 2.707390 3.422420 1.472068 2.183441 7 H 3.350919 3.727575 4.248813 2.152577 2.448655 8 H 2.703495 2.553465 3.769593 2.145063 3.056694 9 C 2.301041 2.458532 2.645423 2.784043 3.321772 10 H 2.458773 3.011531 2.549426 2.705803 2.883370 11 H 2.645299 2.549044 2.741709 3.508323 4.094637 12 C 2.783834 2.705350 3.508250 2.879076 3.589679 13 H 3.321298 2.882584 4.094319 3.589394 4.448930 14 C 3.155635 3.337170 4.012258 2.578726 3.114572 15 H 4.092282 4.109902 5.016499 3.477510 4.038455 16 H 3.541992 3.989474 4.217037 2.807409 2.964070 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081320 1.771080 0.000000 9 C 3.155690 4.092362 3.541994 0.000000 10 H 3.337363 4.110120 3.989628 1.070797 0.000000 11 H 4.012234 5.016502 4.216955 1.074195 1.814446 12 C 2.578607 3.477444 2.807170 1.328942 2.101220 13 H 3.114216 4.038169 2.963494 2.081321 3.045892 14 C 1.745070 2.304256 2.287655 2.438034 2.707401 15 H 2.304217 2.594377 2.545609 3.350908 3.727561 16 H 2.287743 2.545776 3.121745 2.703461 2.553415 11 12 13 14 15 11 H 0.000000 12 C 2.104130 0.000000 13 H 2.427977 1.075684 0.000000 14 C 3.422413 1.472054 2.183405 0.000000 15 H 4.248797 2.152567 2.448657 1.081315 0.000000 16 H 3.769566 2.145065 3.056720 1.081318 1.771093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717505 3.9979571 2.4506539 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5751276550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.646993039 A.U. after 11 cycles Convg = 0.1849D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.26D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032121706 0.000267533 0.006668293 2 1 0.000102551 -0.000040161 -0.000639135 3 1 -0.002896406 0.000034005 0.000682897 4 6 0.000634198 0.002289713 -0.001918880 5 1 -0.000652454 -0.000174594 0.000152561 6 6 0.028291656 -0.002534294 -0.005693358 7 1 0.001008132 0.000173224 0.000089968 8 1 0.000641772 -0.000013747 -0.000471254 9 6 0.032111981 0.000232987 -0.006662248 10 1 -0.000105888 -0.000041269 0.000640093 11 1 0.002896943 0.000031455 -0.000684045 12 6 -0.000613231 0.002291564 0.001911032 13 1 0.000659251 -0.000174813 -0.000155349 14 6 -0.028303708 -0.002503887 0.005699634 15 1 -0.001007263 0.000174254 -0.000091823 16 1 -0.000645826 -0.000011969 0.000471615 ------------------------------------------------------------------- Cartesian Forces: Max 0.032121706 RMS 0.008982145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88527 # 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 -1.139659 1.197098 0.285220 2 1 0 -0.772038 1.265937 1.288370 3 1 0 -1.385366 2.131334 -0.184589 4 6 0 -1.411169 0.031290 -0.283536 5 1 0 -1.828444 0.007470 -1.274710 6 6 0 -0.820771 -1.226779 0.229626 7 1 0 -1.275233 -2.115828 -0.187169 8 1 0 -0.837496 -1.286494 1.309852 9 6 0 1.140881 1.196030 -0.285227 10 1 0 0.773545 1.265225 -1.288462 11 1 0 1.387348 2.130025 0.184665 12 6 0 1.411089 0.029963 0.283607 13 1 0 1.827991 0.005745 1.274931 14 6 0 0.819634 -1.227535 -0.229696 15 1 0 1.273238 -2.117019 0.187108 16 1 0 0.836397 -1.287203 -1.309923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070605 0.000000 3 H 1.074193 1.815128 0.000000 4 C 1.325258 2.098507 2.102532 0.000000 5 H 2.079187 3.044522 2.428062 1.075691 0.000000 6 C 2.445395 2.708680 3.430345 1.481432 2.191301 7 H 3.349181 3.723810 4.248591 2.153574 2.448914 8 H 2.703590 2.553361 3.770287 2.145820 3.055533 9 C 2.350803 2.477974 2.695709 2.805278 3.347932 10 H 2.478198 3.004812 2.574797 2.702859 2.890066 11 H 2.695595 2.574444 2.797194 3.529249 4.120235 12 C 2.805088 2.702448 3.529182 2.878679 3.594917 13 H 3.347506 2.889362 4.119950 3.594666 4.457599 14 C 3.159558 3.324958 4.018216 2.562034 3.103160 15 H 4.100618 4.103696 5.025419 3.470270 4.033707 16 H 3.552609 3.982050 4.229540 2.800616 2.962903 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082005 1.766489 0.000000 9 C 3.159613 4.100687 3.552630 0.000000 10 H 3.325134 4.103883 3.982205 1.070610 0.000000 11 H 4.018201 5.025422 4.229489 1.074192 1.815141 12 C 2.561935 3.470213 2.800424 1.325253 2.098508 13 H 3.102856 4.033461 2.962418 2.079180 3.044524 14 C 1.703498 2.275816 2.262690 2.445394 2.708682 15 H 2.275787 2.575809 2.530914 3.349166 3.723784 16 H 2.262757 2.531043 3.108881 2.703546 2.553292 11 12 13 14 15 11 H 0.000000 12 C 2.102525 0.000000 13 H 2.428047 1.075693 0.000000 14 C 3.430335 1.481419 2.191271 0.000000 15 H 4.248577 2.153566 2.448925 1.081972 0.000000 16 H 3.770250 2.145819 3.055559 1.082003 1.766501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684324 3.9790825 2.4422733 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4832312279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.652565819 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 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 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030159304 0.000344518 0.006258071 2 1 -0.000253361 0.000092284 -0.000517624 3 1 -0.003348793 -0.000052334 0.000802277 4 6 0.000586140 0.001134176 -0.001789125 5 1 -0.000685772 -0.000303406 0.000183562 6 6 0.023383588 -0.001393498 -0.004832278 7 1 0.001017653 0.000128332 0.000056835 8 1 0.000753404 0.000053312 -0.000415218 9 6 0.030151185 0.000312868 -0.006253264 10 1 0.000250738 0.000091127 0.000518509 11 1 0.003349147 -0.000055384 -0.000803059 12 6 -0.000568846 0.001135694 0.001782130 13 1 0.000691177 -0.000303744 -0.000185904 14 6 -0.023393229 -0.001368229 0.004837876 15 1 -0.001017168 0.000129321 -0.000058296 16 1 -0.000756560 0.000054963 0.000415504 ------------------------------------------------------------------- Cartesian Forces: Max 0.030159304 RMS 0.008011183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19936 # 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 -1.165046 1.197318 0.290287 2 1 0 -0.775598 1.267441 1.284984 3 1 0 -1.421467 2.130411 -0.176155 4 6 0 -1.410777 0.031946 -0.284965 5 1 0 -1.835674 0.003884 -1.272809 6 6 0 -0.802679 -1.227549 0.225884 7 1 0 -1.265443 -2.114937 -0.186664 8 1 0 -0.829973 -1.285593 1.306501 9 6 0 1.166262 1.196224 -0.290290 10 1 0 0.777081 1.266717 -1.285070 11 1 0 1.423453 2.129069 0.176224 12 6 0 1.410710 0.030620 0.285031 13 1 0 1.835271 0.002155 1.273009 14 6 0 0.801534 -1.228285 -0.225950 15 1 0 1.263452 -2.116119 0.186590 16 1 0 0.828846 -1.286287 -1.306567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070518 0.000000 3 H 1.074236 1.815706 0.000000 4 C 1.322646 2.096340 2.101312 0.000000 5 H 2.077811 3.043459 2.428237 1.075714 0.000000 6 C 2.452638 2.710609 3.438085 1.488985 2.197631 7 H 3.347924 3.721045 4.248227 2.154040 2.448321 8 H 2.703666 2.553704 3.770573 2.146161 3.054018 9 C 2.402513 2.501476 2.753556 2.827844 3.376187 10 H 2.501684 3.002664 2.609458 2.703995 2.901963 11 H 2.753452 2.609133 2.866660 3.555767 4.151869 12 C 2.827673 2.703623 3.555706 2.878487 3.600915 13 H 3.375805 2.901333 4.151613 3.600695 4.467330 14 C 3.165042 3.316462 4.028034 2.546760 3.093384 15 H 4.109406 4.100326 5.037200 3.462376 4.028503 16 H 3.562842 3.976419 4.244475 2.792368 2.960633 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762665 0.000000 9 C 3.165097 4.109467 3.562880 0.000000 10 H 3.316623 4.100486 3.976575 1.070522 0.000000 11 H 4.028028 5.037205 4.244452 1.074236 1.815717 12 C 2.546680 3.462327 2.792218 1.322642 2.096339 13 H 3.093126 4.028295 2.960228 2.077806 3.043461 14 C 1.666630 2.249465 2.239086 2.452634 2.710603 15 H 2.249444 2.556293 2.515234 3.347906 3.721010 16 H 2.239136 2.515331 3.095126 2.703614 2.553619 11 12 13 14 15 11 H 0.000000 12 C 2.101306 0.000000 13 H 2.428228 1.075716 0.000000 14 C 3.438074 1.488972 2.197606 0.000000 15 H 4.248214 2.154034 2.448340 1.082499 0.000000 16 H 3.770528 2.146158 3.054045 1.082518 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): 4.5667931 3.9521754 2.4315262 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3415949788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.657540399 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.69D-08. Inverted reduced A of dimension 316 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 -0.027673796 0.000186613 0.005585532 2 1 -0.000559770 0.000207494 -0.000394514 3 1 -0.003577514 -0.000177844 0.000855245 4 6 0.000259690 0.000334384 -0.001524263 5 1 -0.000679973 -0.000393481 0.000203497 6 6 0.017558759 -0.000369644 -0.003579998 7 1 0.000876599 0.000097934 0.000060155 8 1 0.000709437 0.000120117 -0.000313437 9 6 0.027666901 0.000158274 -0.005581787 10 1 0.000557740 0.000206299 0.000395343 11 1 0.003577700 -0.000181176 -0.000855780 12 6 -0.000245843 0.000335210 0.001518219 13 1 0.000684195 -0.000393930 -0.000205473 14 6 -0.017565991 -0.000350509 0.003584836 15 1 -0.000876367 0.000098759 -0.000061246 16 1 -0.000711768 0.000121500 0.000313673 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673796 RMS 0.006882593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51336 # 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 -1.191578 1.197368 0.295415 2 1 0 -0.783027 1.270296 1.282210 3 1 0 -1.464420 2.128159 -0.166438 4 6 0 -1.410809 0.032009 -0.286315 5 1 0 -1.843760 -0.001011 -1.270530 6 6 0 -0.787808 -1.227520 0.222938 7 1 0 -1.256455 -2.114069 -0.185806 8 1 0 -0.822486 -1.283776 1.303801 9 6 0 1.192788 1.196247 -0.295414 10 1 0 0.784488 1.269557 -1.282290 11 1 0 1.466408 2.126778 0.166503 12 6 0 1.410755 0.030684 0.286374 13 1 0 1.843403 -0.002746 1.270711 14 6 0 0.786656 -1.228241 -0.223000 15 1 0 1.254466 -2.115243 0.185721 16 1 0 0.821335 -1.284456 -1.303864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070513 0.000000 3 H 1.074301 1.816262 0.000000 4 C 1.320808 2.094692 2.100260 0.000000 5 H 2.076930 3.042673 2.428227 1.075740 0.000000 6 C 2.459343 2.713146 3.445287 1.494618 2.202229 7 H 3.346849 3.719292 4.247367 2.153968 2.446747 8 H 2.703544 2.554467 3.770276 2.146132 3.052158 9 C 2.456478 2.529472 2.818838 2.852061 3.406597 10 H 2.529664 3.005622 2.653283 2.709764 2.919276 11 H 2.818743 2.652984 2.949678 3.587684 4.189244 12 C 2.851907 2.709429 3.587628 2.879096 3.607884 13 H 3.406257 2.918716 4.189015 3.607691 4.478067 14 C 3.172656 3.312438 4.041777 2.533987 3.085856 15 H 4.119291 4.100675 5.052011 3.455025 4.023636 16 H 3.573368 3.973476 4.261966 2.784053 2.958221 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759729 0.000000 9 C 3.172711 4.119345 3.573420 0.000000 10 H 3.312585 4.100811 3.973631 1.070517 0.000000 11 H 4.041780 5.052018 4.261967 1.074300 1.816271 12 C 2.533925 3.454986 2.783941 1.320805 2.094690 13 H 3.085639 4.023462 2.957887 2.076928 3.042674 14 C 1.636398 2.227191 2.218906 2.459335 2.713134 15 H 2.227177 2.538259 2.501034 3.346829 3.719248 16 H 2.218942 2.501104 3.082542 2.703486 2.554370 11 12 13 14 15 11 H 0.000000 12 C 2.100256 0.000000 13 H 2.428224 1.075742 0.000000 14 C 3.445275 1.494607 2.202209 0.000000 15 H 4.247356 2.153964 2.446773 1.082900 0.000000 16 H 3.770227 2.146128 3.052186 1.082880 1.759737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5673971 3.9151165 2.4177821 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1232938150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.661870920 A.U. after 11 cycles Convg = 0.1847D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.56D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024973937 -0.000068352 0.004762226 2 1 -0.000794762 0.000287376 -0.000280785 3 1 -0.003565469 -0.000319150 0.000842142 4 6 -0.000366882 -0.000131412 -0.001185118 5 1 -0.000644748 -0.000436554 0.000206236 6 6 0.011859306 0.000413669 -0.002222624 7 1 0.000643040 0.000082110 0.000093355 8 1 0.000565781 0.000180097 -0.000194709 9 6 0.024968045 -0.000093299 -0.004759346 10 1 0.000793211 0.000286184 0.000281552 11 1 0.003565502 -0.000322536 -0.000842526 12 6 0.000377600 -0.000131572 0.001180052 13 1 0.000647973 -0.000437089 -0.000207902 14 6 -0.011864320 0.000426710 0.002226639 15 1 -0.000642954 0.000082700 -0.000094106 16 1 -0.000567387 0.000181118 0.000194913 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973937 RMS 0.005807300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82725 # 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 -1.219116 1.197129 0.300432 2 1 0 -0.794427 1.274364 1.280130 3 1 0 -1.512718 2.124310 -0.156049 4 6 0 -1.411703 0.031637 -0.287487 5 1 0 -1.852535 -0.006956 -1.268021 6 6 0 -0.776705 -1.226738 0.221036 7 1 0 -1.249357 -2.113129 -0.184204 8 1 0 -0.815995 -1.280918 1.302089 9 6 0 1.220319 1.195981 -0.300428 10 1 0 0.795868 1.273610 -1.280202 11 1 0 1.514707 2.122884 0.156111 12 6 0 1.411659 0.030312 0.287541 13 1 0 1.852218 -0.008698 1.268183 14 6 0 0.775549 -1.227446 -0.221094 15 1 0 1.247369 -2.114297 0.184111 16 1 0 0.814826 -1.281587 -1.302148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070576 0.000000 3 H 1.074357 1.816855 0.000000 4 C 1.319511 2.093519 2.099228 0.000000 5 H 2.076316 3.042113 2.427808 1.075765 0.000000 6 C 2.465190 2.716156 3.451584 1.498441 2.205123 7 H 3.345683 3.718379 4.245708 2.153380 2.444268 8 H 2.703062 2.555468 3.769240 2.145792 3.050059 9 C 2.512345 2.561935 2.890006 2.878090 3.438855 10 H 2.562111 3.014024 2.704992 2.720542 2.941774 11 H 2.889920 2.704719 3.043477 3.624081 4.231157 12 C 2.877952 2.720241 3.624028 2.881324 3.616092 13 H 3.438554 2.941278 4.230952 3.615925 4.489714 14 C 3.182647 3.313239 4.058900 2.524633 3.080987 15 H 4.130692 4.105266 5.069475 3.449362 4.019823 16 H 3.584580 3.973756 4.281488 2.776963 2.956461 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083123 1.757681 0.000000 9 C 3.182703 4.130740 3.584643 0.000000 10 H 3.313373 4.105381 3.973908 1.070580 0.000000 11 H 4.058910 5.069484 4.281508 1.074356 1.816863 12 C 2.524586 3.449331 2.776883 1.319508 2.093515 13 H 3.080807 4.019679 2.956189 2.076316 3.042114 14 C 1.613993 2.210439 2.203624 2.465180 2.716138 15 H 2.210430 2.523747 2.490355 3.345661 3.718330 16 H 2.203649 2.490404 3.072724 2.703000 2.555361 11 12 13 14 15 11 H 0.000000 12 C 2.099226 0.000000 13 H 2.427810 1.075766 0.000000 14 C 3.451572 1.498432 2.205109 0.000000 15 H 4.245698 2.153377 2.444299 1.083194 0.000000 16 H 3.769187 2.145786 3.050087 1.083122 1.757688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705449 3.8671963 2.4007551 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8088061342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.665612282 A.U. after 11 cycles Convg = 0.1817D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022284577 -0.000305204 0.003900850 2 1 -0.000949538 0.000323559 -0.000183688 3 1 -0.003344337 -0.000440162 0.000773519 4 6 -0.001189305 -0.000350295 -0.000835501 5 1 -0.000593293 -0.000437483 0.000190788 6 6 0.007277297 0.000918490 -0.001065286 7 1 0.000406118 0.000074495 0.000139691 8 1 0.000401511 0.000226075 -0.000090507 9 6 0.022279576 -0.000326939 -0.003898633 10 1 0.000948357 0.000322417 0.000184382 11 1 0.003344247 -0.000443402 -0.000773812 12 6 0.001197313 -0.000351559 0.000831345 13 1 0.000595701 -0.000438068 -0.000192177 14 6 -0.007280441 0.000926494 0.001068483 15 1 -0.000406102 0.000074859 -0.000140145 16 1 -0.000402530 0.000226725 0.000090691 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284577 RMS 0.004928749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14112 # 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 -1.247255 1.196567 0.305150 2 1 0 -0.809503 1.279284 1.278762 3 1 0 -1.563885 2.118913 -0.145746 4 6 0 -1.413843 0.030976 -0.288407 5 1 0 -1.861768 -0.013584 -1.265494 6 6 0 -0.769089 -1.225317 0.220179 7 1 0 -1.244452 -2.112094 -0.181618 8 1 0 -0.810831 -1.277032 1.301422 9 6 0 1.248453 1.195390 -0.305143 10 1 0 0.810928 1.278513 -1.278826 11 1 0 1.565874 2.117439 0.145805 12 6 0 1.413808 0.029648 0.288456 13 1 0 1.861485 -0.015336 1.265637 14 6 0 0.767930 -1.226017 -0.220233 15 1 0 1.242464 -2.113258 0.181520 16 1 0 0.809649 -1.277693 -1.301478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070696 0.000000 3 H 1.074376 1.817496 0.000000 4 C 1.318584 2.092730 2.098177 0.000000 5 H 2.075816 3.041711 2.426955 1.075788 0.000000 6 C 2.470098 2.719422 3.456801 1.500879 2.206687 7 H 3.344276 3.717974 4.243199 2.152404 2.441231 8 H 2.702169 2.556417 3.767470 2.145242 3.047921 9 C 2.569244 2.598264 2.964379 2.905849 3.472372 10 H 2.598425 3.027714 2.762223 2.736217 2.968669 11 H 2.964304 2.761976 3.143310 3.663411 4.275717 12 C 2.905725 2.735948 3.663361 2.885893 3.625745 13 H 3.472105 2.968231 4.275533 3.625600 4.502137 14 C 3.194668 3.318405 4.078169 2.518890 3.078615 15 H 4.143540 4.113861 5.088611 3.445945 4.017304 16 H 3.596396 3.977112 4.301896 2.771793 2.955627 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083284 1.756349 0.000000 9 C 3.194724 4.143584 3.596467 0.000000 10 H 3.318528 4.113960 3.977259 1.070699 0.000000 11 H 4.078186 5.088623 4.301931 1.074376 1.817502 12 C 2.518856 3.445921 2.771738 1.318582 2.092726 13 H 3.078467 4.017187 2.955407 2.075817 3.041712 14 C 1.598871 2.199160 2.193290 2.470086 2.719400 15 H 2.199154 2.513289 2.483842 3.344253 3.717922 16 H 2.193307 2.483876 3.066112 2.702105 2.556307 11 12 13 14 15 11 H 0.000000 12 C 2.098176 0.000000 13 H 2.426961 1.075789 0.000000 14 C 3.456790 1.500872 2.206677 0.000000 15 H 4.243190 2.152403 2.441265 1.083414 0.000000 16 H 3.767416 2.145236 3.047948 1.083283 1.756354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761962 3.8099482 2.3807943 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4008155536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.668864271 A.U. after 10 cycles Convg = 0.9557D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+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 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.15D-08. Inverted reduced A of dimension 316 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 -0.019754185 -0.000474611 0.003098987 2 1 -0.001028090 0.000321149 -0.000108640 3 1 -0.002993348 -0.000510058 0.000668076 4 6 -0.002005173 -0.000435658 -0.000527628 5 1 -0.000537460 -0.000412510 0.000163314 6 6 0.004242587 0.001199320 -0.000264116 7 1 0.000234130 0.000068173 0.000182367 8 1 0.000276144 0.000254528 -0.000018369 9 6 0.019749988 -0.000493478 -0.003097255 10 1 0.001027188 0.000320092 0.000109250 11 1 0.002993178 -0.000513021 -0.000668309 12 6 0.002010964 -0.000437909 0.000524240 13 1 0.000539224 -0.000413107 -0.000164449 14 6 -0.004244281 0.001203838 0.000266586 15 1 -0.000234143 0.000068379 -0.000182586 16 1 -0.000276722 0.000254873 0.000018532 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754185 RMS 0.004260078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45512 # 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 -1.275630 1.195707 0.309436 2 1 0 -0.827682 1.284629 1.278031 3 1 0 -1.615604 2.112281 -0.136147 4 6 0 -1.417396 0.030111 -0.289051 5 1 0 -1.871269 -0.020617 -1.263117 6 6 0 -0.764009 -1.223372 0.220175 7 1 0 -1.241213 -2.111016 -0.177988 8 1 0 -0.806663 -1.272223 1.301633 9 6 0 1.276821 1.194503 -0.309427 10 1 0 0.829091 1.283840 -1.278087 11 1 0 1.617594 2.110758 0.136204 12 6 0 1.417369 0.028780 0.289095 13 1 0 1.871015 -0.022379 1.263244 14 6 0 0.762848 -1.224067 -0.220226 15 1 0 1.239225 -2.112177 0.177888 16 1 0 0.805473 -1.272880 -1.301686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070860 0.000000 3 H 1.074354 1.818167 0.000000 4 C 1.317914 2.092206 2.097165 0.000000 5 H 2.075368 3.041410 2.425836 1.075815 0.000000 6 C 2.474200 2.722716 3.461035 1.502480 2.207443 7 H 3.342630 3.717715 4.240065 2.151232 2.438082 8 H 2.700937 2.557047 3.765165 2.144608 3.045956 9 C 2.626405 2.637627 3.039485 2.935138 3.506639 10 H 2.637773 3.046086 2.822566 2.756217 2.998963 11 H 3.039420 2.822345 3.244649 3.704200 4.321230 12 C 2.935025 2.755976 3.704151 2.893120 3.636886 13 H 3.506403 2.998575 4.321063 3.636761 4.515219 14 C 3.207996 3.326878 4.098210 2.516181 3.078066 15 H 4.157390 4.125616 5.108299 3.444570 4.015756 16 H 3.608410 3.982836 4.321968 2.768458 2.955436 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755473 0.000000 9 C 3.208051 4.157431 3.608484 0.000000 10 H 3.326992 4.125703 3.982977 1.070863 0.000000 11 H 4.098233 5.108314 4.322014 1.074354 1.818172 12 C 2.516156 3.444553 2.768421 1.317912 2.092202 13 H 3.077943 4.015659 2.955257 2.075371 3.041411 14 C 1.589102 2.191968 2.186718 2.474188 2.722693 15 H 2.191965 2.505838 2.480722 3.342607 3.717661 16 H 2.186730 2.480745 3.062066 2.700875 2.556938 11 12 13 14 15 11 H 0.000000 12 C 2.097165 0.000000 13 H 2.425844 1.075816 0.000000 14 C 3.461025 1.502474 2.207436 0.000000 15 H 4.240057 2.151232 2.438117 1.083591 0.000000 16 H 3.765112 2.144601 3.045981 1.083400 1.755477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841338 3.7462288 2.3586761 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9215922022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.671714944 A.U. after 10 cycles Convg = 0.8825D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+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. 23 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 1.99D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017446723 -0.000583708 0.002409209 2 1 -0.001045733 0.000294785 -0.000056722 3 1 -0.002600151 -0.000525506 0.000548205 4 6 -0.002635787 -0.000473140 -0.000286014 5 1 -0.000482452 -0.000379127 0.000133007 6 6 0.002514276 0.001348249 0.000220499 7 1 0.000139737 0.000060552 0.000214019 8 1 0.000204701 0.000268312 0.000024199 9 6 0.017443223 -0.000600097 -0.002407835 10 1 0.001045041 0.000293825 0.000057245 11 1 0.002599935 -0.000528132 -0.000548386 12 6 0.002639861 -0.000476097 0.000283239 13 1 0.000483719 -0.000379703 -0.000133918 14 6 -0.002514915 0.001350663 -0.000218616 15 1 -0.000139760 0.000060673 -0.000214070 16 1 -0.000204972 0.000268451 -0.000024060 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446723 RMS 0.003736281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.76926 # 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 -1.304038 1.194585 0.313237 2 1 0 -0.848365 1.290077 1.277813 3 1 0 -1.666446 2.104774 -0.127607 4 6 0 -1.422297 0.029069 -0.289434 5 1 0 -1.880896 -0.027952 -1.260973 6 6 0 -0.760473 -1.220965 0.220826 7 1 0 -1.238856 -2.109954 -0.173323 8 1 0 -0.802913 -1.266577 1.302527 9 6 0 1.305224 1.193355 -0.313225 10 1 0 0.849761 1.289270 -1.277861 11 1 0 1.668435 2.103203 0.127663 12 6 0 1.422276 0.027732 0.289473 13 1 0 1.880665 -0.029726 1.261085 14 6 0 0.759311 -1.221657 -0.220874 15 1 0 1.236867 -2.111114 0.173223 16 1 0 0.801720 -1.267233 -1.302577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071057 0.000000 3 H 1.074304 1.818845 0.000000 4 C 1.317432 2.091842 2.096271 0.000000 5 H 2.074970 3.041177 2.424671 1.075850 0.000000 6 C 2.477677 2.725854 3.464497 1.503650 2.207795 7 H 3.340803 3.717323 4.236609 2.150012 2.435145 8 H 2.699470 2.557177 3.762577 2.143986 3.044301 9 C 2.683413 2.679310 3.113834 2.965721 3.541352 10 H 2.679442 3.068404 2.884342 2.779810 3.031806 11 H 3.113779 2.884146 3.344637 3.745481 4.366679 12 C 2.965619 2.779593 3.745432 2.902883 3.649374 13 H 3.541142 3.031462 4.366527 3.649264 4.528811 14 C 3.221942 3.337588 4.118026 2.515637 3.078544 15 H 4.171744 4.139615 5.127713 3.444646 4.014590 16 H 3.620168 3.990115 4.340833 2.766425 2.955330 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083493 1.754840 0.000000 9 C 3.221995 4.171782 3.620243 0.000000 10 H 3.337693 4.139691 3.990248 1.071059 0.000000 11 H 4.118053 5.127731 4.340885 1.074304 1.818849 12 C 2.515621 3.444634 2.766402 1.317430 2.091838 13 H 3.078441 4.014510 2.955184 2.074973 3.041178 14 C 1.582670 2.187237 2.182501 2.477666 2.725831 15 H 2.187235 2.499860 2.479772 3.340781 3.717271 16 H 2.182508 2.479787 3.059642 2.699411 2.557073 11 12 13 14 15 11 H 0.000000 12 C 2.096272 0.000000 13 H 2.424680 1.075850 0.000000 14 C 3.464488 1.503645 2.207791 0.000000 15 H 4.236601 2.150012 2.435179 1.083746 0.000000 16 H 3.762528 2.143979 3.044324 1.083492 1.754843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5941878 3.6787781 2.3352109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3984575021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.674225219 A.U. after 10 cycles Convg = 0.8190D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 23 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 1.86D-08. Inverted reduced A of dimension 314 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 -0.015370386 -0.000653715 0.001839893 2 1 -0.001021851 0.000258962 -0.000023932 3 1 -0.002223410 -0.000504848 0.000432094 4 6 -0.003007328 -0.000499406 -0.000109833 5 1 -0.000427917 -0.000347077 0.000105804 6 6 0.001605831 0.001429592 0.000508105 7 1 0.000098605 0.000052863 0.000236263 8 1 0.000173119 0.000273603 0.000048295 9 6 0.015367458 -0.000667984 -0.001838792 10 1 0.001021320 0.000258094 0.000024372 11 1 0.002223169 -0.000507131 -0.000432229 12 6 0.003010133 -0.000502754 0.000107545 13 1 0.000428808 -0.000347609 -0.000106524 14 6 -0.001605734 0.001430837 -0.000506671 15 1 -0.000098630 0.000052947 -0.000236209 16 1 -0.000173185 0.000273626 -0.000048180 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370386 RMS 0.003299043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08347 # 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 -1.332386 1.193224 0.316544 2 1 0 -0.871074 1.295452 1.277986 3 1 0 -1.715772 2.096656 -0.120288 4 6 0 -1.428337 0.027842 -0.289586 5 1 0 -1.890489 -0.035600 -1.259087 6 6 0 -0.757781 -1.218115 0.222022 7 1 0 -1.236799 -2.108937 -0.167590 8 1 0 -0.799080 -1.260103 1.303993 9 6 0 1.333566 1.191967 -0.316530 10 1 0 0.872458 1.294626 -1.278027 11 1 0 1.717759 2.095036 0.120342 12 6 0 1.428319 0.026499 0.289620 13 1 0 1.890276 -0.037385 1.259186 14 6 0 0.756621 -1.218804 -0.222068 15 1 0 1.234809 -2.110095 0.167492 16 1 0 0.797887 -1.260759 -1.304041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.074242 1.819509 0.000000 4 C 1.317086 2.091569 2.095536 0.000000 5 H 2.074633 3.040995 2.423614 1.075891 0.000000 6 C 2.480657 2.728720 3.467366 1.504591 2.207952 7 H 3.338830 3.716626 4.233044 2.148811 2.432571 8 H 2.697830 2.556701 3.759884 2.143422 3.043018 9 C 2.740089 2.722798 3.186760 2.997336 3.576292 10 H 2.722917 3.094044 2.946616 2.806317 3.066551 11 H 3.186714 2.946443 3.441953 3.786721 4.411563 12 C 2.997243 2.806121 3.786672 2.914784 3.662900 13 H 3.576105 3.066246 4.411424 3.662805 4.542674 14 C 3.236037 3.349782 4.137072 2.516490 3.079378 15 H 4.186242 4.155200 5.146406 3.445582 4.013246 16 H 3.631307 3.998313 4.357980 2.765083 2.954725 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083573 1.754330 0.000000 9 C 3.236088 4.186278 3.631380 0.000000 10 H 3.349880 4.155270 3.998438 1.071277 0.000000 11 H 4.137101 5.146426 4.358035 1.074242 1.819512 12 C 2.516479 3.445573 2.765068 1.317085 2.091565 13 H 3.079292 4.013180 2.954604 2.074636 3.040995 14 C 1.578173 2.183809 2.179626 2.480647 2.728699 15 H 2.183808 2.494219 2.480086 3.338809 3.716577 16 H 2.179631 2.480095 3.058128 2.697776 2.556605 11 12 13 14 15 11 H 0.000000 12 C 2.095538 0.000000 13 H 2.423623 1.075892 0.000000 14 C 3.467358 1.504587 2.207949 0.000000 15 H 4.233036 2.148812 2.432603 1.083891 0.000000 16 H 3.759839 2.143416 3.043039 1.083572 1.754332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062765 3.6096388 2.3110535 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8542144723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.676438516 A.U. after 10 cycles Convg = 0.7651D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.88D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013513397 -0.000697535 0.001378798 2 1 -0.000973556 0.000222712 -0.000004364 3 1 -0.001888576 -0.000467604 0.000329243 4 6 -0.003134849 -0.000520059 0.000013462 5 1 -0.000372174 -0.000318574 0.000083117 6 6 0.001130496 0.001468150 0.000696007 7 1 0.000083055 0.000046765 0.000253456 8 1 0.000163273 0.000275388 0.000062856 9 6 0.013510923 -0.000709995 -0.001377916 10 1 0.000973152 0.000221921 0.000004726 11 1 0.001888317 -0.000469566 -0.000329338 12 6 0.003136749 -0.000523525 -0.000015348 13 1 0.000372785 -0.000319048 -0.000083680 14 6 -0.001129911 0.001468777 -0.000694910 15 1 -0.000083076 0.000046833 -0.000253345 16 1 -0.000163208 0.000275360 -0.000062764 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513397 RMS 0.002917726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39772 # 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 -1.360628 1.191638 0.319368 2 1 0 -0.895480 1.300689 1.278465 3 1 0 -1.763395 2.088081 -0.114250 4 6 0 -1.435247 0.026418 -0.289538 5 1 0 -1.899833 -0.043595 -1.257474 6 6 0 -0.755527 -1.214833 0.223740 7 1 0 -1.234753 -2.107963 -0.160684 8 1 0 -0.794818 -1.252740 1.306008 9 6 0 1.361803 1.190354 -0.319352 10 1 0 0.896854 1.299843 -1.278498 11 1 0 1.765379 2.086415 0.114304 12 6 0 1.435233 0.025068 0.289568 13 1 0 1.899635 -0.045391 1.257560 14 6 0 0.754368 -1.215522 -0.223783 15 1 0 1.232763 -2.109119 0.160589 16 1 0 0.793628 -1.253396 -1.306053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071505 0.000000 3 H 1.074177 1.820142 0.000000 4 C 1.316841 2.091351 2.094961 0.000000 5 H 2.074360 3.040857 2.422730 1.075938 0.000000 6 C 2.483223 2.731279 3.469766 1.505383 2.207992 7 H 3.336714 3.715530 4.229468 2.147646 2.430410 8 H 2.696030 2.555560 3.757174 2.142933 3.042126 9 C 2.796354 2.767764 3.258043 3.029707 3.611228 10 H 2.767871 3.122582 3.008940 2.835199 3.102696 11 H 3.258005 3.008788 3.536168 3.827621 4.455614 12 C 3.029622 2.835021 3.827573 2.928314 3.677052 13 H 3.611060 3.102424 4.455486 3.676970 4.556463 14 C 3.250021 3.363044 4.155108 2.518165 3.080051 15 H 4.200700 4.172032 5.164203 3.446942 4.011290 16 H 3.641566 4.007015 4.373126 2.763895 2.953085 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753892 0.000000 9 C 3.250071 4.200735 3.641637 0.000000 10 H 3.363135 4.172097 4.007131 1.071506 0.000000 11 H 4.155140 5.164225 4.373182 1.074177 1.820145 12 C 2.518157 3.446936 2.763886 1.316840 2.091347 13 H 3.079978 4.011235 2.952984 2.074363 3.040857 14 C 1.574821 2.181063 2.177527 2.483214 2.731261 15 H 2.181062 2.488343 2.481220 3.336693 3.715485 16 H 2.177529 2.481226 3.057127 2.695982 2.555473 11 12 13 14 15 11 H 0.000000 12 C 2.094962 0.000000 13 H 2.422738 1.075938 0.000000 14 C 3.469760 1.505380 2.207990 0.000000 15 H 4.229460 2.147646 2.430439 1.084029 0.000000 16 H 3.757134 2.142927 3.042144 1.083645 1.753894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203314 3.5402026 2.2866798 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3048871631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.678389656 A.U. after 10 cycles Convg = 0.7204D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011859938 -0.000720703 0.001009163 2 1 -0.000913372 0.000189919 0.000007032 3 1 -0.001600546 -0.000425549 0.000242160 4 6 -0.003073322 -0.000531109 0.000098507 5 1 -0.000314634 -0.000292629 0.000064211 6 6 0.000868743 0.001469817 0.000835869 7 1 0.000076361 0.000042795 0.000268404 8 1 0.000163249 0.000275842 0.000072323 9 6 0.011857816 -0.000731615 -0.001008460 10 1 0.000913065 0.000189189 -0.000006739 11 1 0.001600273 -0.000427221 -0.000242225 12 6 0.003074593 -0.000534494 -0.000100050 13 1 0.000315041 -0.000293037 -0.000064647 14 6 -0.000867852 0.001470134 -0.000835024 15 1 -0.000076376 0.000042854 -0.000268273 16 1 -0.000163102 0.000275806 -0.000072252 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859938 RMS 0.002578614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71198 # 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 -1.388739 1.189837 0.321729 2 1 0 -0.921386 1.305777 1.279205 3 1 0 -1.809320 2.079137 -0.109521 4 6 0 -1.442759 0.024794 -0.289312 5 1 0 -1.908661 -0.051951 -1.256160 6 6 0 -0.753483 -1.211142 0.226005 7 1 0 -1.232631 -2.107021 -0.152450 8 1 0 -0.789892 -1.244397 1.308595 9 6 0 1.389909 1.188527 -0.321712 10 1 0 0.922753 1.304910 -1.279231 11 1 0 1.811300 2.077426 0.109575 12 6 0 1.442747 0.023436 0.289338 13 1 0 1.908474 -0.053759 1.256235 14 6 0 0.752326 -1.211831 -0.226047 15 1 0 1.230640 -2.108176 0.152359 16 1 0 0.788707 -1.245055 -1.308638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071738 0.000000 3 H 1.074113 1.820734 0.000000 4 C 1.316668 2.091170 2.094520 0.000000 5 H 2.074148 3.040759 2.422021 1.075988 0.000000 6 C 2.485441 2.733552 3.471787 1.506052 2.207935 7 H 3.334440 3.713987 4.225912 2.146514 2.428684 8 H 2.694071 2.553731 3.754486 2.142519 3.041634 9 C 2.852175 2.814031 3.327653 3.062570 3.645894 10 H 2.814127 3.153799 3.071135 2.866057 3.139826 11 H 3.327623 3.071001 3.627243 3.867985 4.498621 12 C 3.062492 2.865896 3.867937 2.942955 3.691366 13 H 3.645743 3.139581 4.498502 3.691294 4.569754 14 C 3.263775 3.377195 4.172059 2.520247 3.080147 15 H 4.215059 4.189997 5.181074 3.448434 4.008391 16 H 3.650763 4.015980 4.386100 2.762424 2.949924 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753508 0.000000 9 C 3.263822 4.215092 3.650829 0.000000 10 H 3.377280 4.190058 4.016088 1.071739 0.000000 11 H 4.172091 5.181097 4.386155 1.074113 1.820737 12 C 2.520242 3.448430 2.762420 1.316667 2.091167 13 H 3.080085 4.008344 2.949838 2.074150 3.040759 14 C 1.572200 2.178724 2.175919 2.485434 2.733537 15 H 2.178724 2.482059 2.483052 3.334420 3.713946 16 H 2.175920 2.483056 3.056450 2.694028 2.553655 11 12 13 14 15 11 H 0.000000 12 C 2.094522 0.000000 13 H 2.422028 1.075988 0.000000 14 C 3.471783 1.506050 2.207933 0.000000 15 H 4.225903 2.146514 2.428710 1.084163 0.000000 16 H 3.754451 2.142513 3.041650 1.083712 1.753509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362437 3.4714103 2.2624259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609561846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.680108622 A.U. after 10 cycles Convg = 0.6668D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.89D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010393371 -0.000726988 0.000715442 2 1 -0.000849304 0.000161424 0.000013604 3 1 -0.001355596 -0.000383946 0.000169950 4 6 -0.002883242 -0.000529335 0.000157846 5 1 -0.000256158 -0.000267923 0.000048223 6 6 0.000714619 0.001438293 0.000947541 7 1 0.000071654 0.000040831 0.000281643 8 1 0.000166840 0.000275135 0.000078128 9 6 0.010391524 -0.000736566 -0.000714887 10 1 0.000849072 0.000160743 -0.000013371 11 1 0.001355317 -0.000385363 -0.000169994 12 6 0.002884082 -0.000532509 -0.000159091 13 1 0.000256420 -0.000268263 -0.000048557 14 6 -0.000713552 0.001438470 -0.000946890 15 1 -0.000071660 0.000040882 -0.000281513 16 1 -0.000166644 0.000275114 -0.000078074 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393371 RMS 0.002275279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02625 # 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 -1.416704 1.187833 0.323650 2 1 0 -0.948693 1.310727 1.280198 3 1 0 -1.853606 2.069875 -0.106123 4 6 0 -1.450623 0.022976 -0.288921 5 1 0 -1.916680 -0.060655 -1.255182 6 6 0 -0.751513 -1.207075 0.228863 7 1 0 -1.230437 -2.106097 -0.142729 8 1 0 -0.784138 -1.234992 1.311788 9 6 0 1.417869 1.186497 -0.323631 10 1 0 0.950053 1.309837 -1.280218 11 1 0 1.855581 2.068120 0.106177 12 6 0 1.450612 0.021609 0.288945 13 1 0 1.916500 -0.062473 1.255248 14 6 0 0.750360 -1.207762 -0.228903 15 1 0 1.228446 -2.107251 0.142642 16 1 0 0.782960 -1.235650 -1.311829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071970 0.000000 3 H 1.074052 1.821279 0.000000 4 C 1.316544 2.091022 2.094185 0.000000 5 H 2.073984 3.040697 2.421461 1.076040 0.000000 6 C 2.487377 2.735600 3.473503 1.506612 2.207778 7 H 3.331994 3.711979 4.222372 2.145415 2.427409 8 H 2.691958 2.551228 3.751850 2.142185 3.041555 9 C 2.907538 2.861524 3.395617 3.095679 3.679998 10 H 2.861610 3.187627 3.133155 2.898607 3.177582 11 H 3.395592 3.133038 3.715258 3.907647 4.540367 12 C 3.095607 2.898461 3.907599 2.958225 3.705367 13 H 3.679862 3.177362 4.540257 3.705304 4.582088 14 C 3.277248 3.392190 4.187914 2.522428 3.079319 15 H 4.229321 4.209102 5.197048 3.449858 4.004283 16 H 3.658768 4.025079 4.396784 2.760321 2.944805 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753176 0.000000 9 C 3.277294 4.229353 3.658830 0.000000 10 H 3.392270 4.209160 4.025179 1.071971 0.000000 11 H 4.187946 5.197072 4.396836 1.074052 1.821281 12 C 2.522425 3.449855 2.760319 1.316543 2.091019 13 H 3.079265 4.004242 2.944731 2.073986 3.040697 14 C 1.570087 2.176692 2.174661 2.487372 2.735589 15 H 2.176692 2.475388 2.485605 3.331976 3.711943 16 H 2.174662 2.485607 3.056004 2.691922 2.551162 11 12 13 14 15 11 H 0.000000 12 C 2.094186 0.000000 13 H 2.421467 1.076041 0.000000 14 C 3.473500 1.506610 2.207776 0.000000 15 H 4.222363 2.145415 2.427432 1.084293 0.000000 16 H 3.751821 2.142180 3.041569 1.083775 1.753178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538674 3.4039168 2.2385339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2293140489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.681622029 A.U. after 10 cycles Convg = 0.6462D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.25D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.87D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009096595 -0.000720626 0.000484692 2 1 -0.000785812 0.000136738 0.000017157 3 1 -0.001147898 -0.000344787 0.000110866 4 6 -0.002616375 -0.000514217 0.000200449 5 1 -0.000198590 -0.000243654 0.000034850 6 6 0.000618573 0.001379824 0.001035346 7 1 0.000067179 0.000040686 0.000292338 8 1 0.000170850 0.000272658 0.000080339 9 6 0.009094965 -0.000729048 -0.000484259 10 1 0.000785635 0.000136096 -0.000016975 11 1 0.001147619 -0.000345984 -0.000110898 12 6 0.002616922 -0.000517105 -0.000201435 13 1 0.000198751 -0.000243926 -0.000035103 14 6 -0.000617423 0.001379953 -0.001034847 15 1 -0.000067174 0.000040729 -0.000292221 16 1 -0.000170627 0.000272664 -0.000080301 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096595 RMS 0.002004066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34053 # 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 -1.444506 1.185636 0.325159 2 1 0 -0.977356 1.315547 1.281455 3 1 0 -1.896320 2.060332 -0.104065 4 6 0 -1.458617 0.020977 -0.288372 5 1 0 -1.923601 -0.069663 -1.254579 6 6 0 -0.749529 -1.202666 0.232352 7 1 0 -1.228203 -2.105174 -0.131400 8 1 0 -0.777440 -1.224468 1.315609 9 6 0 1.445667 1.184274 -0.325138 10 1 0 0.978709 1.314633 -1.281469 11 1 0 1.898288 2.058535 0.104120 12 6 0 1.458607 0.019601 0.288392 13 1 0 1.923427 -0.071491 1.254636 14 6 0 0.748379 -1.203353 -0.232390 15 1 0 1.226212 -2.106326 0.131317 16 1 0 0.776271 -1.225125 -1.315648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072198 0.000000 3 H 1.073993 1.821775 0.000000 4 C 1.316454 2.090904 2.093925 0.000000 5 H 2.073856 3.040667 2.421013 1.076096 0.000000 6 C 2.489095 2.737502 3.474976 1.507070 2.207511 7 H 3.329364 3.709503 4.218834 2.144353 2.426605 8 H 2.689715 2.548098 3.749303 2.141936 3.041895 9 C 2.962429 2.910226 3.461968 3.128814 3.713245 10 H 2.910304 3.224092 3.195018 2.932635 3.215650 11 H 3.461948 3.194914 3.800315 3.946454 4.580625 12 C 3.128747 2.932501 3.946408 2.973694 3.718610 13 H 3.713121 3.215452 4.580524 3.718554 4.593016 14 C 3.290422 3.408042 4.202682 2.524470 3.077272 15 H 4.243503 4.229390 5.212163 3.451066 3.998753 16 H 3.665497 4.034249 4.405100 2.757316 2.937369 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752902 0.000000 9 C 3.290465 4.243534 3.665555 0.000000 10 H 3.408116 4.229445 4.034341 1.072199 0.000000 11 H 4.202714 5.212187 4.405148 1.073993 1.821777 12 C 2.524469 3.451065 2.757316 1.316453 2.090902 13 H 3.077225 3.998717 2.937304 2.073858 3.040668 14 C 1.568347 2.174939 2.173677 2.489091 2.737494 15 H 2.174939 2.468436 2.488944 3.329348 3.709471 16 H 2.173678 2.488946 3.055738 2.689685 2.548042 11 12 13 14 15 11 H 0.000000 12 C 2.093926 0.000000 13 H 2.421018 1.076096 0.000000 14 C 3.474974 1.507069 2.207510 0.000000 15 H 4.218825 2.144352 2.426625 1.084419 0.000000 16 H 3.749278 2.141932 3.041908 1.083836 1.752903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730466 3.3381870 2.2151842 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7147215612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.682953776 A.U. after 10 cycles Convg = 0.6121D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.84D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007952598 -0.000705967 0.000306624 2 1 -0.000724914 0.000114985 0.000018430 3 1 -0.000971932 -0.000308827 0.000063436 4 6 -0.002312980 -0.000486857 0.000231652 5 1 -0.000144166 -0.000219486 0.000024262 6 6 0.000555367 0.001301985 0.001097606 7 1 0.000063021 0.000042232 0.000299221 8 1 0.000173394 0.000267734 0.000078657 9 6 0.007951143 -0.000713376 -0.000306289 10 1 0.000724776 0.000114377 -0.000018291 11 1 0.000971660 -0.000309834 -0.000063460 12 6 0.002313329 -0.000489425 -0.000232419 13 1 0.000144259 -0.000219694 -0.000024450 14 6 -0.000554196 0.001302114 -0.001097224 15 1 -0.000063006 0.000042270 -0.000299123 16 1 -0.000173157 0.000267769 -0.000078631 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952598 RMS 0.001762288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65480 # 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 -1.472131 1.183251 0.326288 2 1 0 -1.007342 1.320226 1.282997 3 1 0 -1.937524 2.050532 -0.103333 4 6 0 -1.466556 0.018819 -0.287664 5 1 0 -1.929186 -0.078910 -1.254376 6 6 0 -0.747468 -1.197955 0.236487 7 1 0 -1.225956 -2.104227 -0.118407 8 1 0 -0.769742 -1.212810 1.320050 9 6 0 1.473286 1.181862 -0.326267 10 1 0 1.008690 1.319287 -1.283006 11 1 0 1.939484 2.048694 0.103388 12 6 0 1.466547 0.017435 0.287682 13 1 0 1.929014 -0.080744 1.254426 14 6 0 0.746323 -1.198642 -0.236524 15 1 0 1.223964 -2.105377 0.118328 16 1 0 0.768584 -1.213466 -1.320087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072419 0.000000 3 H 1.073938 1.822223 0.000000 4 C 1.316385 2.090817 2.093716 0.000000 5 H 2.073752 3.040665 2.420639 1.076155 0.000000 6 C 2.490651 2.739335 3.476259 1.507435 2.207123 7 H 3.326540 3.706563 4.215279 2.143329 2.426287 8 H 2.687382 2.544425 3.746883 2.141776 3.042648 9 C 3.016838 2.960134 3.526742 3.161777 3.745363 10 H 2.960204 3.263244 3.256766 2.967956 3.253750 11 H 3.526726 3.256674 3.882516 3.984272 4.619181 12 C 3.161715 2.967835 3.984228 2.988999 3.730714 13 H 3.745252 3.253570 4.619087 3.730664 4.602151 14 C 3.303287 3.424760 4.216385 2.526195 3.073788 15 H 4.257610 4.250875 5.226444 3.451946 3.991646 16 H 3.670913 4.043458 4.411030 2.753229 2.927370 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752687 0.000000 9 C 3.303327 4.257640 3.670966 0.000000 10 H 3.424829 4.250927 4.043542 1.072420 0.000000 11 H 4.216416 5.226467 4.411075 1.073938 1.822224 12 C 2.526194 3.451946 2.753230 1.316385 2.090816 13 H 3.073747 3.991615 2.927313 2.073753 3.040665 14 C 1.566893 2.173458 2.172919 2.490648 2.739329 15 H 2.173458 2.461331 2.493125 3.326525 3.706535 16 H 2.172919 2.493126 3.055613 2.687356 2.544378 11 12 13 14 15 11 H 0.000000 12 C 2.093717 0.000000 13 H 2.420642 1.076155 0.000000 14 C 3.476257 1.507433 2.207121 0.000000 15 H 4.215270 2.143328 2.426304 1.084541 0.000000 16 H 3.746862 2.141773 3.042659 1.083894 1.752688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936419 3.2745389 2.1925096 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2205340788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.684125296 A.U. after 10 cycles Convg = 0.5583D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006945022 -0.000686635 0.000173160 2 1 -0.000667132 0.000095331 0.000017617 3 1 -0.000822980 -0.000276384 0.000026645 4 6 -0.002002941 -0.000448897 0.000254002 5 1 -0.000095040 -0.000195355 0.000016783 6 6 0.000510263 0.001211840 0.001131053 7 1 0.000059627 0.000045298 0.000301082 8 1 0.000173210 0.000259844 0.000072910 9 6 0.006943712 -0.000693148 -0.000172905 10 1 0.000667020 0.000094757 -0.000017513 11 1 0.000822721 -0.000277230 -0.000026665 12 6 0.002003159 -0.000451138 -0.000254590 13 1 0.000095089 -0.000195506 -0.000016919 14 6 -0.000509115 0.001211988 -0.001130763 15 1 -0.000059601 0.000045332 -0.000301002 16 1 -0.000172969 0.000259904 -0.000072895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945022 RMS 0.001547475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96907 # 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 -1.499561 1.180676 0.327083 2 1 0 -1.038604 1.324734 1.284843 3 1 0 -1.977295 2.040495 -0.103864 4 6 0 -1.474296 0.016532 -0.286800 5 1 0 -1.933271 -0.088303 -1.254578 6 6 0 -0.745292 -1.192976 0.241249 7 1 0 -1.223706 -2.103223 -0.103790 8 1 0 -0.761050 -1.200057 1.325060 9 6 0 1.500712 1.179262 -0.327061 10 1 0 1.039948 1.323766 -1.284846 11 1 0 1.979246 2.038618 0.103919 12 6 0 1.474287 0.015139 0.286815 13 1 0 1.933101 -0.090144 1.254621 14 6 0 0.744152 -1.193662 -0.241285 15 1 0 1.221714 -2.104372 0.103714 16 1 0 0.759903 -1.200709 -1.325097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.073886 1.822625 0.000000 4 C 1.316329 2.090760 2.093537 0.000000 5 H 2.073660 3.040684 2.420301 1.076217 0.000000 6 C 2.492090 2.741164 3.477393 1.507710 2.206603 7 H 3.323514 3.703168 4.211686 2.142347 2.426459 8 H 2.685005 2.540320 3.744630 2.141705 3.043786 9 C 3.070756 3.011232 3.589995 3.194407 3.776142 10 H 3.011295 3.305099 3.318459 3.004394 3.291639 11 H 3.589982 3.318378 3.961993 4.021001 4.655867 12 C 3.194351 3.004284 4.020959 3.003861 3.741397 13 H 3.776040 3.291477 4.655781 3.741352 4.609221 14 C 3.315837 3.442325 4.229057 2.527480 3.068742 15 H 4.271624 4.273507 5.239910 3.452420 3.982891 16 H 3.675034 4.052687 4.414642 2.747978 2.914723 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083949 1.752533 0.000000 9 C 3.315874 4.271652 3.675082 0.000000 10 H 3.442389 4.273556 4.052763 1.072631 0.000000 11 H 4.229086 5.239933 4.414683 1.073886 1.822625 12 C 2.527480 3.452419 2.747979 1.316329 2.090759 13 H 3.068706 3.982863 2.914673 2.073661 3.040684 14 C 1.565658 2.172250 2.172352 2.492089 2.741160 15 H 2.172250 2.454207 2.498164 3.323500 3.703143 16 H 2.172352 2.498165 3.055590 2.684983 2.540280 11 12 13 14 15 11 H 0.000000 12 C 2.093538 0.000000 13 H 2.420304 1.076217 0.000000 14 C 3.477392 1.507709 2.206601 0.000000 15 H 4.211677 2.142346 2.426474 1.084658 0.000000 16 H 3.744613 2.141703 3.043796 1.083949 1.752533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155472 3.2131557 2.1705951 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7488844976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.685155558 A.U. after 10 cycles Convg = 0.4770D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-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. 21 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= 9.86D-15 1.72D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006058375 -0.000665127 0.000077831 2 1 -0.000612195 0.000077151 0.000014814 3 1 -0.000697022 -0.000247546 -0.000000272 4 6 -0.001707379 -0.000402045 0.000268390 5 1 -0.000052943 -0.000171339 0.000012583 6 6 0.000473693 0.001115064 0.001132887 7 1 0.000057268 0.000049550 0.000296970 8 1 0.000169458 0.000248648 0.000063323 9 6 0.006057189 -0.000670841 -0.000077637 10 1 0.000612101 0.000076613 -0.000014740 11 1 0.000696779 -0.000248257 0.000000255 12 6 0.001707515 -0.000403975 -0.000268837 13 1 0.000052965 -0.000171442 -0.000012681 14 6 -0.000472599 0.001115235 -0.001132666 15 1 -0.000057233 0.000049582 -0.000296906 16 1 -0.000169221 0.000248726 -0.000063314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058375 RMS 0.001357054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28334 # 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 -1.526791 1.177906 0.327602 2 1 0 -1.071066 1.329013 1.287001 3 1 0 -2.015737 2.030230 -0.105535 4 6 0 -1.481742 0.014154 -0.285783 5 1 0 -1.935801 -0.097732 -1.255163 6 6 0 -0.742982 -1.187761 0.246579 7 1 0 -1.221444 -2.102122 -0.087694 8 1 0 -0.751445 -1.186304 1.330545 9 6 0 1.527936 1.176465 -0.327578 10 1 0 1.072406 1.328017 -1.287001 11 1 0 2.017679 2.028316 0.105590 12 6 0 1.481734 0.012753 0.285796 13 1 0 1.935631 -0.099578 1.255201 14 6 0 0.741847 -1.188446 -0.246615 15 1 0 1.219453 -2.103269 0.087621 16 1 0 0.750311 -1.186951 -1.330581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.073840 1.822983 0.000000 4 C 1.316279 2.090732 2.093371 0.000000 5 H 2.073569 3.040718 2.419971 1.076283 0.000000 6 C 2.493452 2.743040 3.478413 1.507904 2.205949 7 H 3.320285 3.699337 4.208035 2.141406 2.427112 8 H 2.682638 2.535917 3.742573 2.141717 3.045255 9 C 3.124200 3.063487 3.651826 3.226590 3.805452 10 H 3.063544 3.349621 3.380176 3.041767 3.329126 11 H 3.651815 3.380104 4.038937 4.056596 4.690600 12 C 3.226539 3.041667 4.056557 3.018095 3.750507 13 H 3.805361 3.328980 4.690521 3.750467 4.614099 14 C 3.328073 3.460670 4.240760 2.528267 3.062128 15 H 4.285506 4.297156 5.252578 3.452443 3.972515 16 H 3.677950 4.061924 4.416108 2.741591 2.899532 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752434 0.000000 9 C 3.328107 4.285531 3.677993 0.000000 10 H 3.460728 4.297202 4.061993 1.072831 0.000000 11 H 4.240787 5.252599 4.416145 1.073840 1.822983 12 C 2.528267 3.452443 2.741591 1.316278 2.090731 13 H 3.062095 3.972490 2.899487 2.073569 3.040719 14 C 1.564596 2.171307 2.171948 2.493451 2.743038 15 H 2.171307 2.447185 2.504021 3.320273 3.699315 16 H 2.171949 2.504022 3.055628 2.682620 2.535884 11 12 13 14 15 11 H 0.000000 12 C 2.093372 0.000000 13 H 2.419973 1.076284 0.000000 14 C 3.478412 1.507903 2.205947 0.000000 15 H 4.208026 2.141405 2.427125 1.084768 0.000000 16 H 3.742559 2.141715 3.045263 1.084000 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387005 3.1540828 2.1494722 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3005916990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686060981 A.U. after 9 cycles Convg = 0.8025D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005277974 -0.000642836 0.000015163 2 1 -0.000559508 0.000060059 0.000010308 3 1 -0.000590562 -0.000222179 -0.000018114 4 6 -0.001439846 -0.000347984 0.000275004 5 1 -0.000018980 -0.000147577 0.000011475 6 6 0.000439224 0.001015814 0.001101897 7 1 0.000055888 0.000054439 0.000286310 8 1 0.000161694 0.000234013 0.000050630 9 6 0.005276895 -0.000647836 -0.000015017 10 1 0.000559425 0.000059560 -0.000010256 11 1 0.000590337 -0.000222776 0.000018099 12 6 0.001439934 -0.000349630 -0.000275343 13 1 0.000018987 -0.000147640 -0.000011543 14 6 -0.000438203 0.001016001 -0.001101728 15 1 -0.000055844 0.000054471 -0.000286259 16 1 -0.000161468 0.000234101 -0.000050627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277974 RMS 0.001188243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59762 # 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 -1.553831 1.174926 0.327920 2 1 0 -1.104625 1.332985 1.289479 3 1 0 -2.052997 2.019743 -0.108154 4 6 0 -1.488851 0.011731 -0.284627 5 1 0 -1.936827 -0.107070 -1.256088 6 6 0 -0.740541 -1.182338 0.252375 7 1 0 -1.219147 -2.100877 -0.070377 8 1 0 -0.741085 -1.171701 1.336369 9 6 0 1.554971 1.173459 -0.327895 10 1 0 1.105961 1.331958 -1.289474 11 1 0 2.054928 2.017792 0.108209 12 6 0 1.488842 0.010322 0.284638 13 1 0 1.936656 -0.108919 1.256120 14 6 0 0.739412 -1.183022 -0.252409 15 1 0 1.217156 -2.102022 0.070306 16 1 0 0.739965 -1.172342 -1.336404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073017 0.000000 3 H 1.073798 1.823300 0.000000 4 C 1.316229 2.090730 2.093207 0.000000 5 H 2.073471 3.040762 2.419624 1.076352 0.000000 6 C 2.494762 2.744994 3.479345 1.508025 2.205167 7 H 3.316856 3.695096 4.204312 2.140503 2.428218 8 H 2.680333 2.531366 3.740732 2.141797 3.046978 9 C 3.177223 3.116857 3.712400 3.258272 3.833269 10 H 3.116908 3.396718 3.442031 3.079897 3.366077 11 H 3.712390 3.441967 4.113619 4.091084 4.723394 12 C 3.258225 3.079807 4.091048 3.031619 3.758034 13 H 3.833186 3.365946 4.723322 3.757999 4.616824 14 C 3.340009 3.479682 4.251594 2.528562 3.054062 15 H 4.299200 4.321611 5.264474 3.452014 3.960652 16 H 3.679828 4.071171 4.415726 2.734206 2.882095 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752383 0.000000 9 C 3.340040 4.299223 3.679867 0.000000 10 H 3.479735 4.321653 4.071233 1.073017 0.000000 11 H 4.251619 5.264494 4.415759 1.073798 1.823300 12 C 2.528562 3.452014 2.734207 1.316228 2.090729 13 H 3.054033 3.960630 2.882055 2.073471 3.040762 14 C 1.563671 2.170610 2.171685 2.494762 2.744993 15 H 2.170610 2.440362 2.510601 3.316845 3.695076 16 H 2.171685 2.510602 3.055687 2.680318 2.531338 11 12 13 14 15 11 H 0.000000 12 C 2.093207 0.000000 13 H 2.419626 1.076352 0.000000 14 C 3.479345 1.508024 2.205165 0.000000 15 H 4.204304 2.140502 2.428229 1.084872 0.000000 16 H 3.740720 2.141795 3.046985 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630884 3.0972287 2.1291134 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8750384876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.686855413 A.U. after 9 cycles Convg = 0.6165D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 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= 9.30D-15 1.61D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004589897 -0.000620386 -0.000019777 2 1 -0.000508539 0.000043844 0.000004694 3 1 -0.000500426 -0.000199902 -0.000027913 4 6 -0.001207282 -0.000288317 0.000273930 5 1 0.000006545 -0.000124219 0.000012835 6 6 0.000402653 0.000916945 0.001039202 7 1 0.000055127 0.000059207 0.000269014 8 1 0.000149910 0.000216044 0.000036040 9 6 0.004588914 -0.000624745 0.000019887 10 1 0.000508462 0.000043386 -0.000004660 11 1 0.000500219 -0.000200403 0.000027901 12 6 0.001207349 -0.000289714 -0.000274188 13 1 -0.000006543 -0.000124253 -0.000012881 14 6 -0.000401718 0.000917139 -0.001039070 15 1 -0.000055075 0.000059239 -0.000268974 16 1 -0.000149700 0.000216135 -0.000036039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589897 RMS 0.001038148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91191 # 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 -1.580714 1.171714 0.328132 2 1 0 -1.139167 1.336544 1.292290 3 1 0 -2.089262 2.009029 -0.111465 4 6 0 -1.495625 0.009317 -0.283352 5 1 0 -1.936492 -0.116171 -1.257300 6 6 0 -0.737993 -1.176731 0.258495 7 1 0 -1.216780 -2.099438 -0.052195 8 1 0 -0.730196 -1.156450 1.342365 9 6 0 1.581848 1.170222 -0.328107 10 1 0 1.140500 1.335485 -1.292281 11 1 0 2.091182 2.007043 0.111519 12 6 0 1.495615 0.007901 0.283362 13 1 0 1.936320 -0.118022 1.257327 14 6 0 0.736869 -1.177414 -0.258529 15 1 0 1.214789 -2.100582 0.052127 16 1 0 0.729092 -1.157084 -1.342398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.073761 1.823579 0.000000 4 C 1.316176 2.090751 2.093036 0.000000 5 H 2.073360 3.040809 2.419247 1.076423 0.000000 6 C 2.496042 2.747040 3.480210 1.508083 2.204273 7 H 3.313236 3.690480 4.200505 2.139635 2.429734 8 H 2.678133 2.526813 3.739109 2.141926 3.048866 9 C 3.229931 3.171321 3.771947 3.289459 3.859653 10 H 3.171366 3.446286 3.504190 3.118623 3.402412 11 H 3.771938 3.504133 4.186387 4.124562 4.754352 12 C 3.289417 3.118542 4.124529 3.044451 3.764092 13 H 3.859579 3.402294 4.754287 3.764060 4.617578 14 C 3.351681 3.499219 4.261696 2.528433 3.044772 15 H 4.312649 4.346602 5.275644 3.451169 3.947538 16 H 3.680921 4.080460 4.413908 2.726066 2.862879 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752367 0.000000 9 C 3.351709 4.312670 3.680955 0.000000 10 H 3.499267 4.346640 4.080515 1.073188 0.000000 11 H 4.261719 5.275662 4.413938 1.073761 1.823580 12 C 2.528433 3.451169 2.726066 1.316176 2.090751 13 H 3.044746 3.947518 2.862844 2.073361 3.040809 14 C 1.562859 2.170126 2.171539 2.496042 2.747039 15 H 2.170126 2.433807 2.517751 3.313226 3.690462 16 H 2.171539 2.517752 3.055729 2.678121 2.526790 11 12 13 14 15 11 H 0.000000 12 C 2.093036 0.000000 13 H 2.419248 1.076423 0.000000 14 C 3.480210 1.508082 2.204272 0.000000 15 H 4.200497 2.139634 2.429744 1.084968 0.000000 16 H 3.739099 2.141925 3.048872 1.084088 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): 4.7887442 3.0423812 2.1094357 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4702075892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.687550302 A.U. after 9 cycles Convg = 0.5266D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.63D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003981072 -0.000597948 -0.000031702 2 1 -0.000458879 0.000028422 -0.000001248 3 1 -0.000423865 -0.000180149 -0.000030955 4 6 -0.001010896 -0.000224639 0.000265407 5 1 0.000024046 -0.000101409 0.000015753 6 6 0.000361840 0.000820265 0.000948390 7 1 0.000054389 0.000063038 0.000245584 8 1 0.000134525 0.000195173 0.000021062 9 6 0.003980175 -0.000601730 0.000031783 10 1 0.000458806 0.000028007 0.000001268 11 1 0.000423677 -0.000180571 0.000030944 12 6 0.001010962 -0.000225823 -0.000265604 13 1 -0.000024044 -0.000101422 -0.000015782 14 6 -0.000360997 0.000820453 -0.000948285 15 1 -0.000054333 0.000063071 -0.000245552 16 1 -0.000134334 0.000195260 -0.000021064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981072 RMS 0.000903966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.22621 # 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 -1.607498 1.168243 0.328356 2 1 0 -1.174588 1.339557 1.295468 3 1 0 -2.124747 1.998086 -0.115159 4 6 0 -1.502103 0.006975 -0.281991 5 1 0 -1.934993 -0.124867 -1.258752 6 6 0 -0.735379 -1.170960 0.264769 7 1 0 -1.214310 -2.097758 -0.033585 8 1 0 -0.719063 -1.140790 1.348350 9 6 0 1.608627 1.166725 -0.328330 10 1 0 1.175917 1.338465 -1.295457 11 1 0 2.126657 1.996065 0.115213 12 6 0 1.502093 0.005552 0.282000 13 1 0 1.934820 -0.126718 1.258775 14 6 0 0.734261 -1.171641 -0.264803 15 1 0 1.212320 -2.098900 0.033519 16 1 0 0.717974 -1.141416 -1.348382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823823 0.000000 4 C 1.316121 2.090793 2.092854 0.000000 5 H 2.073234 3.040854 2.418830 1.076493 0.000000 6 C 2.497300 2.749171 3.481026 1.508093 2.203293 7 H 3.309436 3.685525 4.196604 2.138792 2.431608 8 H 2.676067 2.522383 3.737692 2.142085 3.050830 9 C 3.282483 3.226900 3.830755 3.320211 3.884731 10 H 3.226940 3.498253 3.566874 3.157811 3.438088 11 H 3.830748 3.566823 4.257641 4.157180 4.783631 12 C 3.320174 3.157738 4.157150 3.056678 3.768883 13 H 3.884664 3.437983 4.783572 3.768855 4.616643 14 C 3.363143 3.519129 4.271240 2.527994 3.034565 15 H 4.325798 4.371823 5.286153 3.449978 3.933491 16 H 3.681548 4.089861 4.411165 2.717487 2.842471 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363168 4.325817 3.681579 0.000000 10 H 3.519172 4.371857 4.089910 1.073343 0.000000 11 H 4.271260 5.286169 4.411191 1.073727 1.823823 12 C 2.527995 3.449979 2.717487 1.316121 2.090793 13 H 3.034543 3.933473 2.842439 2.073234 3.040854 14 C 1.562142 2.169812 2.171489 2.497300 2.749171 15 H 2.169812 2.427558 2.525272 3.309426 3.685509 16 H 2.171489 2.525273 3.055722 2.676057 2.522364 11 12 13 14 15 11 H 0.000000 12 C 2.092855 0.000000 13 H 2.418831 1.076493 0.000000 14 C 3.481026 1.508092 2.203292 0.000000 15 H 4.196597 2.138792 2.431617 1.085056 0.000000 16 H 3.737684 2.142084 3.050835 1.084123 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): 4.8157411 2.9892419 2.0903144 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0829648889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688155085 A.U. after 9 cycles Convg = 0.5078D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.64D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003439616 -0.000575584 -0.000025286 2 1 -0.000410516 0.000013743 -0.000006708 3 1 -0.000358383 -0.000162254 -0.000028766 4 6 -0.000847604 -0.000158440 0.000250055 5 1 0.000034694 -0.000079266 0.000019210 6 6 0.000316302 0.000726872 0.000835478 7 1 0.000053030 0.000065170 0.000217113 8 1 0.000116376 0.000172112 0.000007240 9 6 0.003438797 -0.000578846 0.000025344 10 1 0.000410443 0.000013371 0.000006717 11 1 0.000358213 -0.000162609 0.000028756 12 6 0.000847681 -0.000159444 -0.000250205 13 1 -0.000034688 -0.000079264 -0.000019226 14 6 -0.000315553 0.000727045 -0.000835392 15 1 -0.000052970 0.000065204 -0.000217087 16 1 -0.000116207 0.000172190 -0.000007243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439616 RMS 0.000783265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54051 # 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 -1.634257 1.164476 0.328730 2 1 0 -1.210822 1.341848 1.299094 3 1 0 -2.159668 1.986915 -0.118890 4 6 0 -1.508339 0.004778 -0.280588 5 1 0 -1.932524 -0.132955 -1.260427 6 6 0 -0.732759 -1.165044 0.271011 7 1 0 -1.211716 -2.095796 -0.015034 8 1 0 -0.708007 -1.124985 1.354139 9 6 0 1.635380 1.162932 -0.328704 10 1 0 1.212146 1.340722 -1.299079 11 1 0 2.161566 1.984860 0.118943 12 6 0 1.508329 0.003347 0.280596 13 1 0 1.932350 -0.134805 1.260447 14 6 0 0.731647 -1.165724 -0.271044 15 1 0 1.209728 -2.096936 0.014970 16 1 0 0.706934 -1.125603 -1.354171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824033 0.000000 4 C 1.316064 2.090853 2.092664 0.000000 5 H 2.073092 3.040895 2.418377 1.076563 0.000000 6 C 2.498538 2.751364 3.481801 1.508068 2.202260 7 H 3.305463 3.680261 4.192603 2.137969 2.433786 8 H 2.674141 2.518157 3.736449 2.142249 3.052790 9 C 3.335078 3.283687 3.889133 3.350612 3.908627 10 H 3.283723 3.552644 3.630364 3.197360 3.473063 11 H 3.889127 3.630319 4.327774 4.189099 4.811379 12 C 3.350579 3.197296 4.189072 3.068422 3.772638 13 H 3.908568 3.472970 4.811327 3.772613 4.614332 14 C 3.374472 3.539270 4.280418 2.527390 3.023789 15 H 4.338606 4.396961 5.296091 3.448542 3.918878 16 H 3.682090 4.099502 4.408071 2.708832 2.821502 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084152 1.752379 0.000000 9 C 3.374494 4.338623 3.682117 0.000000 10 H 3.539308 4.396991 4.099545 1.073482 0.000000 11 H 4.280436 5.296105 4.408094 1.073697 1.824033 12 C 2.527391 3.448542 2.708833 1.316064 2.090853 13 H 3.023769 3.918863 2.821474 2.073092 3.040895 14 C 1.561508 2.169616 2.171516 2.498539 2.751364 15 H 2.169616 2.421630 2.532937 3.305454 3.680247 16 H 2.171517 2.532938 3.055651 2.674133 2.518141 11 12 13 14 15 11 H 0.000000 12 C 2.092664 0.000000 13 H 2.418378 1.076563 0.000000 14 C 3.481801 1.508068 2.202259 0.000000 15 H 4.192596 2.137968 2.433794 1.085136 0.000000 16 H 3.736442 2.142248 3.052794 1.084151 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): 4.8441772 2.9374790 2.0716070 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7095834722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.688677748 A.U. after 9 cycles Convg = 0.5307D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 22 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= 8.93D-15 1.66D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002955279 -0.000553490 -0.000005216 2 1 -0.000363816 -0.000000260 -0.000011126 3 1 -0.000301865 -0.000145542 -0.000023005 4 6 -0.000711442 -0.000091054 0.000228932 5 1 0.000040202 -0.000057862 0.000022388 6 6 0.000267055 0.000637377 0.000708245 7 1 0.000050480 0.000065044 0.000185187 8 1 0.000096606 0.000147794 -0.000004108 9 6 0.002954530 -0.000556284 0.000005257 10 1 0.000363743 -0.000000588 0.000011125 11 1 0.000301713 -0.000145839 0.000022997 12 6 0.000711542 -0.000091907 -0.000229047 13 1 -0.000040189 -0.000057853 -0.000022394 14 6 -0.000266398 0.000637526 -0.000708174 15 1 -0.000050419 0.000065078 -0.000185166 16 1 -0.000096461 0.000147861 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955279 RMS 0.000674181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85482 # 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 -1.661068 1.160366 0.329417 2 1 0 -1.247857 1.343189 1.303309 3 1 0 -2.194200 1.975534 -0.122286 4 6 0 -1.514375 0.002811 -0.279202 5 1 0 -1.929211 -0.140180 -1.262359 6 6 0 -0.730202 -1.159007 0.277023 7 1 0 -1.209002 -2.093517 0.002938 8 1 0 -0.697372 -1.109317 1.359560 9 6 0 1.662186 1.158796 -0.329391 10 1 0 1.249176 1.342028 -1.303291 11 1 0 2.196086 1.973446 0.122339 12 6 0 1.514365 0.001374 0.279208 13 1 0 1.929036 -0.142029 1.262374 14 6 0 0.729096 -1.159685 -0.277055 15 1 0 1.207015 -2.094655 -0.003001 16 1 0 0.696314 -1.109928 -1.359591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824212 0.000000 4 C 1.316005 2.090929 2.092468 0.000000 5 H 2.072938 3.040934 2.417899 1.076630 0.000000 6 C 2.499749 2.753581 3.482540 1.508023 2.201210 7 H 3.301319 3.674700 4.188493 2.137158 2.436227 8 H 2.672333 2.514156 3.735327 2.142396 3.054687 9 C 3.387927 3.341864 3.947362 3.380733 3.931399 10 H 3.341895 3.609645 3.694989 3.237202 3.507244 11 H 3.947357 3.694950 4.397097 4.220446 4.837653 12 C 3.380704 3.237146 4.220422 3.079787 3.775537 13 H 3.931347 3.507163 4.837606 3.775515 4.610895 14 C 3.385755 3.559533 4.289431 2.526770 3.012775 15 H 4.351042 4.421721 5.305558 3.446972 3.904084 16 H 3.682966 4.109576 4.405233 2.700477 2.800580 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 3.385774 4.351057 3.682988 0.000000 10 H 3.559566 4.421747 4.109614 1.073608 0.000000 11 H 4.289447 5.305570 4.405252 1.073669 1.824212 12 C 2.526770 3.446972 2.700477 1.316005 2.090929 13 H 3.012757 3.904070 2.800555 2.072938 3.040934 14 C 1.560947 2.169485 2.171603 2.499750 2.753582 15 H 2.169485 2.416025 2.540503 3.301311 3.674688 16 H 2.171604 2.540504 3.055510 2.672327 2.514144 11 12 13 14 15 11 H 0.000000 12 C 2.092468 0.000000 13 H 2.417899 1.076630 0.000000 14 C 3.482540 1.508023 2.201209 0.000000 15 H 4.188487 2.137158 2.436234 1.085211 0.000000 16 H 3.735322 2.142396 3.054690 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741528 2.8867889 2.0531828 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3464261805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689125435 A.U. after 9 cycles Convg = 0.6692D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.62D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002519868 -0.000532176 0.000023781 2 1 -0.000319480 -0.000013688 -0.000014391 3 1 -0.000252647 -0.000129396 -0.000015346 4 6 -0.000595383 -0.000023566 0.000203595 5 1 0.000042552 -0.000037202 0.000024937 6 6 0.000216163 0.000552111 0.000575329 7 1 0.000046368 0.000062387 0.000151680 8 1 0.000076514 0.000123235 -0.000012078 9 6 0.002519181 -0.000534547 -0.000023754 10 1 0.000319404 -0.000013974 0.000014383 11 1 0.000252512 -0.000129643 0.000015338 12 6 0.000595511 -0.000024291 -0.000203680 13 1 -0.000042531 -0.000037188 -0.000024935 14 6 -0.000215595 0.000552231 -0.000575269 15 1 -0.000046309 0.000062418 -0.000151663 16 1 -0.000076393 0.000123288 0.000012074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519868 RMS 0.000575522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16911 # 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 -1.687999 1.155858 0.330609 2 1 0 -1.285759 1.343281 1.308337 3 1 0 -2.228444 1.963991 -0.124964 4 6 0 -1.520213 0.001181 -0.277903 5 1 0 -1.925045 -0.146215 -1.264644 6 6 0 -0.727787 -1.152880 0.282608 7 1 0 -1.206206 -2.090898 0.019794 8 1 0 -0.687512 -1.094088 1.364455 9 6 0 1.689110 1.154262 -0.330582 10 1 0 1.287073 1.342086 -1.308317 11 1 0 2.230318 1.961870 0.125017 12 6 0 1.520203 -0.000263 0.277908 13 1 0 1.924870 -0.148062 1.264657 14 6 0 0.726688 -1.153558 -0.282640 15 1 0 1.204221 -2.092035 -0.019855 16 1 0 0.686469 -1.094693 -1.364485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073721 0.000000 3 H 1.073642 1.824360 0.000000 4 C 1.315948 2.091019 2.092273 0.000000 5 H 2.072780 3.040974 2.417414 1.076696 0.000000 6 C 2.500917 2.755771 3.483242 1.507968 2.200181 7 H 3.296992 3.668823 4.184262 2.136356 2.438915 8 H 2.670594 2.510343 3.734259 2.142509 3.056488 9 C 3.441226 3.401709 4.005642 3.410590 3.952952 10 H 3.401736 3.669652 3.761110 3.277290 3.540430 11 H 4.005637 3.761076 4.465764 4.251250 4.862327 12 C 3.410565 3.277242 4.251230 3.090802 3.777632 13 H 3.952907 3.540360 4.862287 3.777613 4.606432 14 C 3.397085 3.579854 4.298462 2.526263 3.001793 15 H 4.363092 4.445840 5.314657 3.445386 3.889476 16 H 3.684619 4.120361 4.403257 2.692776 2.780213 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084192 1.752366 0.000000 9 C 3.397101 4.363105 3.684638 0.000000 10 H 3.579882 4.445863 4.120393 1.073721 0.000000 11 H 4.298475 5.314668 4.403274 1.073642 1.824360 12 C 2.526263 3.445386 2.692776 1.315948 2.091019 13 H 3.001778 3.889465 2.780192 2.072780 3.040973 14 C 1.560449 2.169367 2.171732 2.500917 2.755772 15 H 2.169366 2.410754 2.547718 3.296985 3.668812 16 H 2.171732 2.547719 3.055313 2.670588 2.510332 11 12 13 14 15 11 H 0.000000 12 C 2.092273 0.000000 13 H 2.417414 1.076696 0.000000 14 C 3.483242 1.507968 2.200180 0.000000 15 H 4.184257 2.136356 2.438921 1.085281 0.000000 16 H 3.734255 2.142508 3.056491 1.084192 1.752367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057405 2.8369572 2.0349540 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9906613898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689504990 A.U. after 9 cycles Convg = 0.7963D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002127507 -0.000512544 0.000057071 2 1 -0.000278432 -0.000026731 -0.000017100 3 1 -0.000209568 -0.000113366 -0.000007318 4 6 -0.000493102 0.000043357 0.000176150 5 1 0.000043648 -0.000017223 0.000027156 6 6 0.000166326 0.000471362 0.000445059 7 1 0.000040579 0.000057193 0.000118473 8 1 0.000057373 0.000099392 -0.000016254 9 6 0.002126877 -0.000514533 -0.000057057 10 1 0.000278353 -0.000026978 0.000017085 11 1 0.000209450 -0.000113570 0.000007311 12 6 0.000493263 0.000042746 -0.000176212 13 1 -0.000043617 -0.000017206 -0.000027147 14 6 -0.000165842 0.000471450 -0.000445010 15 1 -0.000040525 0.000057220 -0.000118459 16 1 -0.000057275 0.000099431 0.000016250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127507 RMS 0.000486765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48338 # 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 -1.715081 1.150889 0.332522 2 1 0 -1.324676 1.341741 1.314491 3 1 0 -2.262379 1.952372 -0.126540 4 6 0 -1.525789 0.000018 -0.276775 5 1 0 -1.919832 -0.150628 -1.267455 6 6 0 -0.725596 -1.146718 0.287570 7 1 0 -1.203409 -2.087926 0.034979 8 1 0 -0.678782 -1.079632 1.368686 9 6 0 1.716185 1.149267 -0.332494 10 1 0 1.325983 1.340509 -1.314468 11 1 0 2.264241 1.950218 0.126591 12 6 0 1.525780 -0.001432 0.276779 13 1 0 1.919658 -0.152472 1.267465 14 6 0 0.724503 -1.147394 -0.287601 15 1 0 1.201426 -2.089061 -0.035038 16 1 0 0.677753 -1.080230 -1.368715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824480 0.000000 4 C 1.315894 2.091122 2.092086 0.000000 5 H 2.072630 3.041022 2.416947 1.076760 0.000000 6 C 2.502019 2.757878 3.483899 1.507912 2.199204 7 H 3.292456 3.662578 4.179895 2.135564 2.441869 8 H 2.668852 2.506623 3.733166 2.142570 3.058185 9 C 3.495116 3.463588 4.064034 3.440098 3.972971 10 H 3.463611 3.733285 3.829085 3.317578 3.572256 11 H 4.064030 3.829057 4.533693 4.281392 4.885017 12 C 3.440077 3.317538 4.281374 3.101370 3.778777 13 H 3.972933 3.572196 4.884983 3.778761 4.600816 14 C 3.408552 3.600226 4.307663 2.525963 2.991014 15 H 4.374745 4.469096 5.323486 3.443892 3.875388 16 H 3.687513 4.132222 4.402733 2.686051 2.760772 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752332 0.000000 9 C 3.408566 4.374755 3.687529 0.000000 10 H 3.600250 4.469116 4.132248 1.073827 0.000000 11 H 4.307674 5.323495 4.402746 1.073615 1.824480 12 C 2.525963 3.443892 2.686050 1.315894 2.091122 13 H 2.991001 3.875378 2.760754 2.072630 3.041022 14 C 1.560003 2.169217 2.171885 2.502019 2.757879 15 H 2.169216 2.405854 2.554324 3.292450 3.662568 16 H 2.171886 2.554325 3.055086 2.668848 2.506615 11 12 13 14 15 11 H 0.000000 12 C 2.092086 0.000000 13 H 2.416947 1.076760 0.000000 14 C 3.483899 1.507912 2.199204 0.000000 15 H 4.179890 2.135563 2.441874 1.085348 0.000000 16 H 3.733163 2.142569 3.058187 1.084207 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389473 2.7879123 2.0169022 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6409061898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.689823382 A.U. after 9 cycles Convg = 0.9677D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774639 -0.000495986 0.000090308 2 1 -0.000241663 -0.000039684 -0.000020677 3 1 -0.000172032 -0.000097133 -0.000000182 4 6 -0.000400576 0.000109456 0.000149012 5 1 0.000045029 0.000002252 0.000030200 6 6 0.000120223 0.000395533 0.000324469 7 1 0.000033280 0.000049710 0.000087210 8 1 0.000040239 0.000077057 -0.000016733 9 6 0.001774056 -0.000497632 -0.000090303 10 1 0.000241580 -0.000039896 0.000020656 11 1 0.000171932 -0.000097300 0.000000176 12 6 0.000400773 0.000108946 -0.000149054 13 1 -0.000044988 0.000002272 -0.000030185 14 6 -0.000119817 0.000395591 -0.000324428 15 1 -0.000033234 0.000049732 -0.000087200 16 1 -0.000040164 0.000077083 0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774639 RMS 0.000408018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79762 # 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 -1.742290 1.145391 0.335393 2 1 0 -1.364813 1.338095 1.322155 3 1 0 -2.295836 1.940819 -0.126634 4 6 0 -1.530957 -0.000514 -0.275908 5 1 0 -1.913171 -0.152872 -1.271021 6 6 0 -0.723713 -1.140602 0.291712 7 1 0 -1.200738 -2.084601 0.047910 8 1 0 -0.671538 -1.066332 1.372128 9 6 0 1.743387 1.143743 -0.335366 10 1 0 1.366111 1.336825 -1.322130 11 1 0 2.297686 1.938633 0.126685 12 6 0 1.530948 -0.001971 0.275912 13 1 0 1.913000 -0.154712 1.271028 14 6 0 0.722627 -1.141277 -0.291743 15 1 0 1.198758 -2.085734 -0.047968 16 1 0 0.670522 -1.066926 -1.372157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824573 0.000000 4 C 1.315846 2.091240 2.091913 0.000000 5 H 2.072500 3.041092 2.416527 1.076824 0.000000 6 C 2.503032 2.759847 3.484500 1.507858 2.198308 7 H 3.287670 3.655881 4.175370 2.134788 2.445141 8 H 2.667030 2.502878 3.731969 2.142567 3.059788 9 C 3.549629 3.527897 4.122405 3.469033 3.990874 10 H 3.527915 3.801341 3.899215 3.357985 3.602152 11 H 4.122402 3.899192 4.600502 4.310554 4.905027 12 C 3.469015 3.357951 4.310540 3.111233 3.778589 13 H 3.990843 3.602103 4.904999 3.778575 4.593649 14 C 3.420228 3.620684 4.317140 2.525912 2.980496 15 H 4.385989 4.491296 5.332121 3.442593 3.862113 16 H 3.692118 4.145604 4.404218 2.680579 2.742479 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 3.420240 4.385998 3.692131 0.000000 10 H 3.620704 4.491312 4.145625 1.073928 0.000000 11 H 4.317149 5.332128 4.404229 1.073587 1.824573 12 C 2.525912 3.442593 2.680579 1.315846 2.091240 13 H 2.980486 3.862105 2.742464 2.072500 3.041092 14 C 1.559590 2.168999 2.172045 2.503032 2.759848 15 H 2.168999 2.401411 2.560051 3.287665 3.655873 16 H 2.172045 2.560052 3.054869 2.667027 2.502872 11 12 13 14 15 11 H 0.000000 12 C 2.091913 0.000000 13 H 2.416527 1.076824 0.000000 14 C 3.484500 1.507858 2.198307 0.000000 15 H 4.175366 2.134788 2.445146 1.085416 0.000000 16 H 3.731966 2.142567 3.059790 1.084222 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9736696 2.7397693 1.9990978 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2976913595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690087980 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.63D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459771 -0.000484218 0.000119778 2 1 -0.000210118 -0.000052972 -0.000027530 3 1 -0.000139908 -0.000080592 0.000005258 4 6 -0.000316959 0.000174739 0.000124572 5 1 0.000047716 0.000021479 0.000036188 6 6 0.000080078 0.000325297 0.000218566 7 1 0.000024926 0.000040426 0.000059151 8 1 0.000025822 0.000056836 -0.000014121 9 6 0.001459228 -0.000485558 -0.000119780 10 1 0.000210029 -0.000053154 0.000027502 11 1 0.000139824 -0.000080727 -0.000005263 12 6 0.000317193 0.000174321 -0.000124598 13 1 -0.000047662 0.000021503 -0.000036166 14 6 -0.000079744 0.000325327 -0.000218533 15 1 -0.000024888 0.000040443 -0.000059143 16 1 -0.000025766 0.000056851 0.000014118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459771 RMS 0.000339963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.11179 # 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 -1.769509 1.139307 0.339459 2 1 0 -1.406362 1.331810 1.331733 3 1 0 -2.328469 1.929537 -0.124896 4 6 0 -1.535490 -0.000228 -0.275392 5 1 0 -1.904502 -0.152301 -1.275592 6 6 0 -0.722224 -1.134649 0.294843 7 1 0 -1.198365 -2.080939 0.057975 8 1 0 -0.666130 -1.054642 1.374671 9 6 0 1.770598 1.137633 -0.339431 10 1 0 1.407648 1.330502 -1.331706 11 1 0 2.330307 1.927320 0.124947 12 6 0 1.535483 -0.001689 0.275394 13 1 0 1.904337 -0.154135 1.275596 14 6 0 0.721143 -1.135323 -0.294873 15 1 0 1.196388 -2.082070 -0.058032 16 1 0 0.665126 -1.055233 -1.374699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824645 0.000000 4 C 1.315806 2.091375 2.091759 0.000000 5 H 2.072405 3.041196 2.416175 1.076892 0.000000 6 C 2.503931 2.761631 3.485031 1.507806 2.197510 7 H 3.282594 3.648640 4.170671 2.134044 2.448810 8 H 2.665056 2.498988 3.730603 2.142495 3.061320 9 C 3.604616 3.594937 4.180370 3.497006 4.005833 10 H 3.594951 3.874605 3.971625 3.398338 3.629352 11 H 4.180368 3.971607 4.665472 4.338214 4.921376 12 C 3.496992 3.398312 4.338202 3.119975 3.776472 13 H 4.005807 3.629313 4.921353 3.776461 4.584302 14 C 3.432152 3.641273 4.326939 2.526107 2.970211 15 H 4.396797 4.512243 5.340607 3.441580 3.849933 16 H 3.698890 4.160986 4.408227 2.676606 2.725453 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084241 1.752212 0.000000 9 C 3.432161 4.396804 3.698900 0.000000 10 H 3.641289 4.512255 4.161003 1.074031 0.000000 11 H 4.326946 5.340613 4.408236 1.073557 1.824645 12 C 2.526107 3.441580 2.676606 1.315806 2.091375 13 H 2.970203 3.849926 2.725441 2.072405 3.041196 14 C 1.559190 2.168687 2.172191 2.503931 2.761631 15 H 2.168687 2.397562 2.564610 3.282590 3.648634 16 H 2.172191 2.564610 3.054714 2.665054 2.498983 11 12 13 14 15 11 H 0.000000 12 C 2.091759 0.000000 13 H 2.416175 1.076892 0.000000 14 C 3.485031 1.507806 2.197510 0.000000 15 H 4.170667 2.134044 2.448814 1.085487 0.000000 16 H 3.730601 2.142495 3.061321 1.084241 1.752213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096457 2.6928578 1.9817082 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9636710586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690306681 A.U. after 10 cycles Convg = 0.2028D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.61D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183023 -0.000478669 0.000142816 2 1 -0.000184629 -0.000067052 -0.000040864 3 1 -0.000113238 -0.000063929 0.000008808 4 6 -0.000244352 0.000238814 0.000104668 5 1 0.000052273 0.000040687 0.000048088 6 6 0.000047285 0.000261561 0.000130254 7 1 0.000016316 0.000030208 0.000035178 8 1 0.000014399 0.000039191 -0.000009613 9 6 0.001182510 -0.000479742 -0.000142824 10 1 0.000184532 -0.000067210 0.000040831 11 1 0.000113172 -0.000064039 -0.000008811 12 6 0.000244626 0.000238476 -0.000104680 13 1 -0.000052206 0.000040717 -0.000048060 14 6 -0.000047017 0.000261570 -0.000130229 15 1 -0.000016287 0.000030218 -0.000035172 16 1 -0.000014360 0.000039199 0.000009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183023 RMS 0.000283757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42589 # 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 -1.796505 1.132608 0.344897 2 1 0 -1.449375 1.322381 1.343527 3 1 0 -2.359777 1.918784 -0.121056 4 6 0 -1.539116 0.001068 -0.275292 5 1 0 -1.893236 -0.148258 -1.281352 6 6 0 -0.721203 -1.129010 0.296787 7 1 0 -1.196481 -2.076979 0.064586 8 1 0 -0.662867 -1.045054 1.376224 9 6 0 1.797586 1.130909 -0.344869 10 1 0 1.450648 1.321034 -1.343499 11 1 0 2.361604 1.916537 0.121106 12 6 0 1.539111 -0.000398 0.275294 13 1 0 1.893079 -0.150083 1.281354 14 6 0 0.720128 -1.129685 -0.296817 15 1 0 1.194508 -2.078110 -0.064642 16 1 0 0.661872 -1.045643 -1.376251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074139 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315775 2.091529 2.091628 0.000000 5 H 2.072356 3.041346 2.415908 1.076966 0.000000 6 C 2.504697 2.763190 3.485480 1.507758 2.196829 7 H 3.277201 3.640782 4.165794 2.133353 2.452953 8 H 2.662889 2.494877 3.729033 2.142355 3.062802 9 C 3.659681 3.664710 4.237276 3.523486 4.016894 10 H 3.664721 3.953510 4.046110 3.438322 3.652977 11 H 4.237274 4.046096 4.727588 4.363687 4.932944 12 C 3.523476 3.438302 4.363678 3.127080 3.771739 13 H 4.016874 3.652947 4.932926 3.771731 4.572051 14 C 3.444300 3.661980 4.337035 2.526509 2.960098 15 H 4.407106 4.531710 5.348952 3.440938 3.839124 16 H 3.708199 4.178767 4.415168 2.674334 2.709775 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444307 4.407111 3.708207 0.000000 10 H 3.661992 4.531719 4.178780 1.074139 0.000000 11 H 4.337041 5.348956 4.415174 1.073527 1.824701 12 C 2.526509 3.440938 2.674334 1.315775 2.091529 13 H 2.960092 3.839119 2.709766 2.072356 3.041345 14 C 1.558782 2.168264 2.172303 2.504697 2.763191 15 H 2.168264 2.394479 2.567711 3.277198 3.640777 16 H 2.172304 2.567711 3.054677 2.662888 2.494874 11 12 13 14 15 11 H 0.000000 12 C 2.091628 0.000000 13 H 2.415908 1.076966 0.000000 14 C 3.485480 1.507758 2.196829 0.000000 15 H 4.165791 2.133353 2.452956 1.085565 0.000000 16 H 3.729032 2.142355 3.062803 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464323 2.6477133 1.9649839 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6434160066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690487821 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945515 -0.000479430 0.000158212 2 1 -0.000165677 -0.000082051 -0.000063895 3 1 -0.000091878 -0.000047833 0.000011036 4 6 -0.000186232 0.000299995 0.000090064 5 1 0.000058823 0.000059754 0.000069003 6 6 0.000022278 0.000205210 0.000060644 7 1 0.000008613 0.000020503 0.000015921 8 1 0.000005801 0.000024504 -0.000005139 9 6 0.000945022 -0.000480275 -0.000158224 10 1 0.000165571 -0.000082192 0.000063857 11 1 0.000091828 -0.000047921 -0.000011039 12 6 0.000186547 0.000299725 -0.000090066 13 1 -0.000058742 0.000059792 -0.000068970 14 6 -0.000022067 0.000205204 -0.000060625 15 1 -0.000008595 0.000020508 -0.000015917 16 1 -0.000005777 0.000024505 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945515 RMS 0.000240674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.73991 # 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 -1.822943 1.125317 0.351752 2 1 0 -1.493655 1.309492 1.357571 3 1 0 -2.389203 1.908823 -0.115011 4 6 0 -1.541593 0.003510 -0.275623 5 1 0 -1.878970 -0.140268 -1.288310 6 6 0 -0.720696 -1.123842 0.297441 7 1 0 -1.195250 -2.072783 0.067330 8 1 0 -0.661928 -1.037989 1.376743 9 6 0 1.824016 1.123593 -0.351724 10 1 0 1.494911 1.308103 -1.357542 11 1 0 2.391019 1.906548 0.115061 12 6 0 1.541593 0.002041 0.275624 13 1 0 1.878824 -0.142082 1.288311 14 6 0 0.719626 -1.124517 -0.297471 15 1 0 1.193280 -2.073914 -0.067385 16 1 0 0.660940 -1.038579 -1.376770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.073499 1.824747 0.000000 4 C 1.315753 2.091700 2.091519 0.000000 5 H 2.072354 3.041540 2.415728 1.077048 0.000000 6 C 2.505318 2.764500 3.485841 1.507713 2.196275 7 H 3.271505 3.632293 4.160764 2.132737 2.457611 8 H 2.660536 2.490543 3.727265 2.142158 3.064245 9 C 3.714188 3.736735 4.292299 3.547915 4.023262 10 H 3.736743 4.037743 4.122025 3.477480 3.672280 11 H 4.292298 4.122014 4.785756 4.386300 4.938797 12 C 3.547907 3.477465 4.386293 3.132078 3.763826 13 H 4.023248 3.672258 4.938783 3.763820 4.556314 14 C 3.456574 3.682686 4.347328 2.527061 2.950120 15 H 4.416826 4.549457 5.357111 3.440725 3.829930 16 H 3.720203 4.199088 4.425221 2.673879 2.695539 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456579 4.416830 3.720208 0.000000 10 H 3.682695 4.549464 4.199097 1.074255 0.000000 11 H 4.347332 5.357115 4.425226 1.073499 1.824747 12 C 2.527061 3.440725 2.673879 1.315753 2.091700 13 H 2.950115 3.829926 2.695532 2.072354 3.041539 14 C 1.558348 2.167726 2.172365 2.505318 2.764500 15 H 2.167726 2.392326 2.569133 3.271502 3.632289 16 H 2.172365 2.569133 3.054801 2.660535 2.490541 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415728 1.077048 0.000000 14 C 3.485842 1.507713 2.196275 0.000000 15 H 4.160762 2.132737 2.457613 1.085653 0.000000 16 H 3.727264 2.142158 3.064246 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834722 2.6049693 1.9492015 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3424111790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690639748 A.U. after 10 cycles Convg = 0.2175D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.52D-08. Inverted reduced A of dimension 313 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 -0.000748465 -0.000484023 0.000166312 2 1 -0.000152918 -0.000097208 -0.000097661 3 1 -0.000075100 -0.000033533 0.000013060 4 6 -0.000144911 0.000354355 0.000080311 5 1 0.000066890 0.000077772 0.000100137 6 6 0.000004450 0.000156824 0.000009435 7 1 0.000003198 0.000013292 0.000001772 8 1 -0.000000511 0.000013047 -0.000003077 9 6 0.000747983 -0.000484683 -0.000166326 10 1 0.000152803 -0.000097339 0.000097620 11 1 0.000075065 -0.000033606 -0.000013061 12 6 0.000145264 0.000354138 -0.000080306 13 1 -0.000066797 0.000077820 -0.000100101 14 6 -0.000004289 0.000156807 -0.000009422 15 1 -0.000003186 0.000013293 -0.000001770 16 1 0.000000524 0.000013043 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748465 RMS 0.000211148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05388 # 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 -1.848496 1.117512 0.359880 2 1 0 -1.538767 1.293165 1.373532 3 1 0 -2.416337 1.899827 -0.106903 4 6 0 -1.542808 0.007122 -0.276322 5 1 0 -1.861670 -0.128247 -1.296231 6 6 0 -0.720693 -1.119249 0.296827 7 1 0 -1.194744 -2.068423 0.066172 8 1 0 -0.663260 -1.033627 1.376269 9 6 0 1.849560 1.115763 -0.359852 10 1 0 1.540004 1.291735 -1.373501 11 1 0 2.418144 1.897526 0.106952 12 6 0 1.542812 0.005651 0.276323 13 1 0 1.861539 -0.130045 1.296231 14 6 0 0.719628 -1.119924 -0.296856 15 1 0 1.192778 -2.069554 -0.066226 16 1 0 0.662277 -1.034219 -1.376296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074372 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091875 2.091431 0.000000 5 H 2.072388 3.041761 2.415623 1.077131 0.000000 6 C 2.505796 2.765552 3.486119 1.507676 2.195848 7 H 3.265553 3.623233 4.155629 2.132215 2.462766 8 H 2.658050 2.486057 3.725349 2.141920 3.065641 9 C 3.767444 3.810099 4.344723 3.569906 4.024624 10 H 3.810105 4.126139 4.198414 3.515361 3.686964 11 H 4.344722 4.198407 4.839209 4.405640 4.938571 12 C 3.569900 3.515350 4.405635 3.134720 3.752513 13 H 4.024613 3.686948 4.938561 3.752508 4.536866 14 C 3.468816 3.703180 4.357666 2.527701 2.940284 15 H 4.425867 4.565317 5.365011 3.440953 3.822465 16 H 3.734733 4.221713 4.438225 2.675207 2.682816 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468819 4.425870 3.734737 0.000000 10 H 3.703186 4.565322 4.221719 1.074372 0.000000 11 H 4.357669 5.365013 4.438228 1.073474 1.824789 12 C 2.527701 3.440953 2.675207 1.315737 2.091875 13 H 2.940281 3.822462 2.682812 2.072388 3.041761 14 C 1.557878 2.167085 2.172366 2.505796 2.765553 15 H 2.167085 2.391190 2.568816 3.265551 3.623230 16 H 2.172366 2.568816 3.055104 2.658049 2.486056 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415623 1.077131 0.000000 14 C 3.486119 1.507676 2.195848 0.000000 15 H 4.155627 2.132215 2.462768 1.085752 0.000000 16 H 3.725349 2.141920 3.065642 1.084354 1.752037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202946 2.5651285 1.9345611 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651762729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690770070 A.U. after 10 cycles Convg = 0.2471D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.46D-08. Inverted reduced A of dimension 313 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 -0.000591717 -0.000488071 0.000168461 2 1 -0.000144731 -0.000110721 -0.000139035 3 1 -0.000061787 -0.000022363 0.000015872 4 6 -0.000119552 0.000396921 0.000074240 5 1 0.000075117 0.000093028 0.000138791 6 6 -0.000007604 0.000116653 -0.000025112 7 1 0.000000965 0.000010149 -0.000007346 8 1 -0.000005200 0.000004829 -0.000005054 9 6 0.000591243 -0.000488588 -0.000168476 10 1 0.000144608 -0.000110847 0.000138996 11 1 0.000061764 -0.000022423 -0.000015872 12 6 0.000119936 0.000396744 -0.000074231 13 1 -0.000075012 0.000093088 -0.000138756 14 6 0.000007723 0.000116631 0.000025121 15 1 -0.000000956 0.000010148 0.000007348 16 1 0.000005204 0.000004822 0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591717 RMS 0.000193563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36789 # 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 -1.872982 1.109295 0.368976 2 1 0 -1.584226 1.273766 1.390780 3 1 0 -2.441097 1.891806 -0.097097 4 6 0 -1.542817 0.011799 -0.277259 5 1 0 -1.841688 -0.112549 -1.304680 6 6 0 -0.721124 -1.115239 0.295109 7 1 0 -1.194917 -2.063948 0.061519 8 1 0 -0.666556 -1.031808 1.374931 9 6 0 1.874038 1.107524 -0.368948 10 1 0 1.585442 1.272293 -1.390749 11 1 0 2.442896 1.889482 0.097146 12 6 0 1.542826 0.010327 0.277260 13 1 0 1.841574 -0.114330 1.304679 14 6 0 0.720063 -1.115915 -0.295138 15 1 0 1.192955 -2.065080 -0.061573 16 1 0 0.665574 -1.032405 -1.374957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092040 2.091360 0.000000 5 H 2.072440 3.041983 2.415571 1.077209 0.000000 6 C 2.506150 2.766367 3.486324 1.507648 2.195535 7 H 3.259414 3.613701 4.150435 2.131792 2.468354 8 H 2.655510 2.481541 3.723356 2.141654 3.066967 9 C 3.818990 3.883795 4.394245 3.589417 4.021292 10 H 3.883799 4.217073 4.274383 3.551719 3.697352 11 H 4.394244 4.274378 4.887855 4.421739 4.932636 12 C 3.589413 3.551712 4.421736 3.135074 3.737990 13 H 4.021284 3.697341 4.932629 3.737986 4.513887 14 C 3.480875 3.723257 4.367898 2.528376 2.930611 15 H 4.434186 4.579297 5.372573 3.441569 3.816641 16 H 3.751327 4.246096 4.453689 2.678115 2.671598 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480877 4.434188 3.751329 0.000000 10 H 3.723261 4.579300 4.246100 1.074484 0.000000 11 H 4.367900 5.372575 4.453691 1.073453 1.824824 12 C 2.528376 3.441569 2.678115 1.315722 2.092040 13 H 2.930609 3.816639 2.671595 2.072440 3.041983 14 C 1.557372 2.166360 2.172306 2.506150 2.766367 15 H 2.166360 2.391043 2.566900 3.259412 3.613699 16 H 2.172306 2.566900 3.055562 2.655510 2.481540 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077209 0.000000 14 C 3.486324 1.507648 2.195535 0.000000 15 H 4.150434 2.131791 2.468355 1.085861 0.000000 16 H 3.723356 2.141654 3.066967 1.084414 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567474 2.5283342 1.9210942 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8134047298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690884922 A.U. after 10 cycles Convg = 0.2637D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-15 1.36D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472178 -0.000488100 0.000166025 2 1 -0.000138644 -0.000120631 -0.000181633 3 1 -0.000051029 -0.000014915 0.000019604 4 6 -0.000106509 0.000424840 0.000070886 5 1 0.000081623 0.000103893 0.000179026 6 6 -0.000015482 0.000084742 -0.000046114 7 1 0.000001630 0.000011042 -0.000012212 8 1 -0.000008723 -0.000000523 -0.000010671 9 6 0.000471710 -0.000488511 -0.000166040 10 1 0.000138515 -0.000120755 0.000181598 11 1 0.000051013 -0.000014964 -0.000019604 12 6 0.000106914 0.000424691 -0.000070874 13 1 -0.000081512 0.000103964 -0.000178994 14 6 0.000015568 0.000084717 0.000046119 15 1 -0.000001620 0.000011043 0.000012213 16 1 0.000008722 -0.000000533 0.000010672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488511 RMS 0.000184284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.68197 # 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 -1.896422 1.100755 0.378685 2 1 0 -1.629681 1.251838 1.408612 3 1 0 -2.463739 1.884615 -0.086051 4 6 0 -1.541809 0.017359 -0.278274 5 1 0 -1.819582 -0.093802 -1.313168 6 6 0 -0.721883 -1.111731 0.292535 7 1 0 -1.195636 -2.059378 0.054071 8 1 0 -0.671362 -1.032115 1.372907 9 6 0 1.897469 1.098961 -0.378657 10 1 0 1.630874 1.250323 -1.408581 11 1 0 2.465530 1.882270 0.086099 12 6 0 1.541824 0.015887 0.278275 13 1 0 1.819488 -0.095563 1.313167 14 6 0 0.720826 -1.112409 -0.292563 15 1 0 1.193678 -2.060511 -0.054124 16 1 0 0.670380 -1.032716 -1.372933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092187 2.091304 0.000000 5 H 2.072495 3.042186 2.415551 1.077274 0.000000 6 C 2.506403 2.766981 3.486471 1.507629 2.195314 7 H 3.253139 3.603793 4.145214 2.131461 2.474296 8 H 2.652995 2.477113 3.721355 2.141371 3.068198 9 C 3.868744 3.957081 4.441058 3.606740 4.014033 10 H 3.957083 4.309037 4.349399 3.586602 3.704244 11 H 4.441058 4.349395 4.932274 4.435023 4.921889 12 C 3.606737 3.586597 4.435021 3.133455 3.720722 13 H 4.014028 3.704237 4.921884 3.720720 4.487813 14 C 3.492657 3.742799 4.377928 2.529050 2.921107 15 H 4.441806 4.591580 5.379752 3.442481 3.812201 16 H 3.769395 4.271588 4.470972 2.682297 2.661775 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.084479 1.751988 0.000000 9 C 3.492658 4.441807 3.769397 0.000000 10 H 3.742801 4.591582 4.271591 1.074582 0.000000 11 H 4.377929 5.379754 4.470974 1.073436 1.824849 12 C 2.529050 3.442481 2.682297 1.315710 2.092187 13 H 2.921105 3.812199 2.661773 2.072495 3.042186 14 C 1.556839 2.165578 2.172193 2.506404 2.766982 15 H 2.165578 2.391763 2.563667 3.253138 3.603792 16 H 2.172193 2.563668 3.056127 2.652994 2.477113 11 12 13 14 15 11 H 0.000000 12 C 2.091304 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486471 1.507629 2.195314 0.000000 15 H 4.145213 2.131460 2.474296 1.085974 0.000000 16 H 3.721355 2.141371 3.068198 1.084479 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930595 2.4943393 1.9086629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5855816481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.690988671 A.U. after 10 cycles Convg = 0.2621D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383538 -0.000483583 0.000159944 2 1 -0.000132524 -0.000126042 -0.000219708 3 1 -0.000042399 -0.000010700 0.000023602 4 6 -0.000101512 0.000439300 0.000069829 5 1 0.000085030 0.000109849 0.000215305 6 6 -0.000020443 0.000060703 -0.000057347 7 1 0.000003969 0.000014436 -0.000014082 8 1 -0.000011261 -0.000003670 -0.000017929 9 6 0.000383078 -0.000483918 -0.000159958 10 1 0.000132394 -0.000126164 0.000219679 11 1 0.000042388 -0.000010741 -0.000023602 12 6 0.000101928 0.000439169 -0.000069817 13 1 -0.000084918 0.000109926 -0.000215279 14 6 0.000020504 0.000060676 0.000057350 15 1 -0.000003956 0.000014440 0.000014083 16 1 0.000011257 -0.000003682 0.000017929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483918 RMS 0.000179441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99615 # 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 -1.918979 1.091944 0.388697 2 1 0 -1.674967 1.227916 1.426421 3 1 0 -2.484695 1.878036 -0.074182 4 6 0 -1.540020 0.023607 -0.279221 5 1 0 -1.795925 -0.072668 -1.321271 6 6 0 -0.722864 -1.108601 0.289359 7 1 0 -1.196742 -2.054701 0.044572 8 1 0 -0.677220 -1.034041 1.370374 9 6 0 1.920017 1.090129 -0.388669 10 1 0 1.676137 1.226358 -1.426391 11 1 0 2.486480 1.875671 0.074230 12 6 0 1.540041 0.022137 0.279221 13 1 0 1.795853 -0.074407 1.321270 14 6 0 0.721810 -1.109280 -0.289388 15 1 0 1.194789 -2.055836 -0.044624 16 1 0 0.676237 -1.034649 -1.370401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824863 0.000000 4 C 1.315700 2.092316 2.091258 0.000000 5 H 2.072547 3.042361 2.415549 1.077323 0.000000 6 C 2.506583 2.767439 3.486576 1.507621 2.195165 7 H 3.246756 3.593575 4.139969 2.131208 2.480525 8 H 2.650560 2.472871 3.719396 2.141076 3.069315 9 C 3.916911 4.029572 4.485665 3.622334 4.003757 10 H 4.029574 4.400958 4.423310 3.620259 3.708602 11 H 4.485665 4.423308 4.973391 4.446096 4.907387 12 C 3.622332 3.620255 4.446095 3.130277 3.701248 13 H 4.003754 3.708597 4.907384 3.701246 4.459136 14 C 3.504133 3.761785 4.387715 2.529705 2.911759 15 H 4.448802 4.602445 5.386541 3.443588 3.808826 16 H 3.788399 4.297624 4.489478 2.687448 2.653188 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504134 4.448802 3.788400 0.000000 10 H 3.761786 4.602446 4.297626 1.074664 0.000000 11 H 4.387716 5.386542 4.489479 1.073421 1.824863 12 C 2.529705 3.443588 2.687448 1.315700 2.092315 13 H 2.911758 3.808825 2.653187 2.072547 3.042361 14 C 1.556288 2.164761 2.172040 2.506583 2.767439 15 H 2.164761 2.393194 2.559434 3.246755 3.593574 16 H 2.172040 2.559434 3.056746 2.650560 2.472871 11 12 13 14 15 11 H 0.000000 12 C 2.091258 0.000000 13 H 2.415549 1.077323 0.000000 14 C 3.486576 1.507621 2.195165 0.000000 15 H 4.139969 2.131208 2.480525 1.086088 0.000000 16 H 3.719395 2.141076 3.069315 1.084544 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): 5.2297044 2.4626749 1.8970378 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3781853902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691084124 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.31D-08. Inverted reduced A of dimension 313 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 -0.000317834 -0.000475998 0.000150888 2 1 -0.000125287 -0.000127302 -0.000250744 3 1 -0.000035673 -0.000008681 0.000027135 4 6 -0.000101343 0.000444005 0.000070846 5 1 0.000085022 0.000111506 0.000245073 6 6 -0.000023335 0.000043448 -0.000062221 7 1 0.000006743 0.000018580 -0.000014162 8 1 -0.000012899 -0.000005304 -0.000024878 9 6 0.000317383 -0.000476278 -0.000150902 10 1 0.000125159 -0.000127421 0.000250721 11 1 0.000035664 -0.000008715 -0.000027135 12 6 0.000101763 0.000443885 -0.000070834 13 1 -0.000084911 0.000111587 -0.000245053 14 6 0.000023379 0.000043420 0.000062223 15 1 -0.000006725 0.000018586 0.000014162 16 1 0.000012893 -0.000005318 0.000024878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476278 RMS 0.000176429 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31038 # 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 -1.940860 1.082889 0.398781 2 1 0 -1.720043 1.202425 1.443768 3 1 0 -2.504420 1.871848 -0.061812 4 6 0 -1.537667 0.030384 -0.279985 5 1 0 -1.771192 -0.049701 -1.328676 6 6 0 -0.723980 -1.105722 0.285794 7 1 0 -1.198097 -2.049896 0.033652 8 1 0 -0.683754 -1.037135 1.367481 9 6 0 1.941889 1.081053 -0.398754 10 1 0 1.721187 1.200825 -1.443738 11 1 0 2.506199 1.869465 0.061859 12 6 0 1.537694 0.028915 0.279986 13 1 0 1.771143 -0.051417 1.328675 14 6 0 0.722928 -1.106402 -0.285822 15 1 0 1.196148 -2.051033 -0.033704 16 1 0 0.682768 -1.037750 -1.367508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092431 2.091221 0.000000 5 H 2.072596 3.042513 2.415558 1.077358 0.000000 6 C 2.506707 2.767777 3.486649 1.507623 2.195073 7 H 3.240271 3.583078 4.134691 2.131018 2.486998 8 H 2.648245 2.468876 3.717511 2.140773 3.070312 9 C 3.963812 4.101142 4.528637 3.636664 3.991283 10 H 4.101144 4.492189 4.496193 3.652996 3.711303 11 H 4.528637 4.496191 5.012145 4.455550 4.890078 12 C 3.636662 3.652994 4.455549 3.125926 3.680041 13 H 3.991280 3.711300 4.890076 3.680040 4.428279 14 C 3.515316 3.780248 4.397264 2.530337 2.902551 15 H 4.455259 4.612167 5.392957 3.444807 3.806230 16 H 3.807927 4.323790 4.508744 2.693314 2.645689 6 7 8 9 10 6 C 0.000000 7 H 1.086198 0.000000 8 H 1.084606 1.751951 0.000000 9 C 3.515317 4.455259 3.807928 0.000000 10 H 3.780249 4.612168 4.323791 1.074731 0.000000 11 H 4.397265 5.392958 4.508744 1.073407 1.824869 12 C 2.530337 3.444807 2.693314 1.315696 2.092431 13 H 2.902550 3.806230 2.645688 2.072596 3.042513 14 C 1.555728 2.163928 2.171857 2.506707 2.767777 15 H 2.163928 2.395193 2.554475 3.240271 3.583077 16 H 2.171857 2.554475 3.057376 2.648245 2.468875 11 12 13 14 15 11 H 0.000000 12 C 2.091221 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134691 2.131018 2.486998 1.086198 0.000000 16 H 3.717511 2.140773 3.070312 1.084606 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): 5.2672170 2.4328436 1.8859830 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1872366606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691172937 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 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= 8.40D-15 1.33D-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 -0.000267423 -0.000466863 0.000139403 2 1 -0.000116681 -0.000125330 -0.000274958 3 1 -0.000030538 -0.000007910 0.000029828 4 6 -0.000104104 0.000442592 0.000073585 5 1 0.000082039 0.000109908 0.000268398 6 6 -0.000024747 0.000031405 -0.000063176 7 1 0.000009242 0.000022392 -0.000013275 8 1 -0.000013760 -0.000005971 -0.000030535 9 6 0.000266980 -0.000467102 -0.000139416 10 1 0.000116558 -0.000125443 0.000274941 11 1 0.000030530 -0.000007939 -0.000029828 12 6 0.000104523 0.000442478 -0.000073572 13 1 -0.000081931 0.000109989 -0.000268383 14 6 0.000024778 0.000031378 0.000063178 15 1 -0.000009221 0.000022401 0.000013275 16 1 0.000013754 -0.000005986 0.000030536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467102 RMS 0.000173949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62465 # 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 -1.962252 1.073598 0.408783 2 1 0 -1.764919 1.175671 1.460357 3 1 0 -2.523290 1.865873 -0.049158 4 6 0 -1.534922 0.037569 -0.280488 5 1 0 -1.745739 -0.025314 -1.335169 6 6 0 -0.725168 -1.102993 0.281992 7 1 0 -1.199598 -2.044940 0.021783 8 1 0 -0.690688 -1.041048 1.364337 9 6 0 1.963272 1.071743 -0.408756 10 1 0 1.766036 1.174030 -1.460327 11 1 0 2.525062 1.863472 0.049205 12 6 0 1.534956 0.036103 0.280489 13 1 0 1.745713 -0.027007 1.335168 14 6 0 0.724119 -1.103674 -0.282020 15 1 0 1.197654 -2.046078 -0.021835 16 1 0 0.689698 -1.041669 -1.364364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092539 2.091191 0.000000 5 H 2.072644 3.042647 2.415574 1.077381 0.000000 6 C 2.506791 2.768020 3.486698 1.507636 2.195032 7 H 3.233681 3.572313 4.129364 2.130881 2.493687 8 H 2.646070 2.465164 3.715721 2.140466 3.071185 9 C 4.009751 4.171785 4.570469 3.650113 3.977252 10 H 4.171785 4.582362 4.568190 3.685090 3.713039 11 H 4.570469 4.568190 5.049311 4.463865 4.870703 12 C 3.650112 3.685088 4.463864 3.120713 3.657470 13 H 3.977251 3.713037 4.870702 3.657469 4.395560 14 C 3.526232 3.798236 4.406597 2.530949 2.893472 15 H 4.461257 4.620974 5.399030 3.446078 3.804195 16 H 3.827694 4.349803 4.528450 2.699717 2.639164 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526232 4.461258 3.827694 0.000000 10 H 3.798237 4.620974 4.349804 1.074787 0.000000 11 H 4.406597 5.399031 4.528450 1.073393 1.824867 12 C 2.530949 3.446078 2.699717 1.315699 2.092539 13 H 2.893472 3.804194 2.639163 2.072644 3.042647 14 C 1.555166 2.163091 2.171657 2.506791 2.768020 15 H 2.163091 2.397649 2.548999 3.233680 3.572312 16 H 2.171657 2.548999 3.057985 2.646070 2.465164 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486698 1.507636 2.195032 0.000000 15 H 4.129364 2.130881 2.493688 1.086305 0.000000 16 H 3.715721 2.140466 3.071185 1.084664 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): 5.3060793 2.4044278 1.8753022 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0092521040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691255959 A.U. after 10 cycles Convg = 0.2370D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 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= 8.14D-15 1.39D-08. Inverted reduced A of dimension 314 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 -0.000226058 -0.000456832 0.000125866 2 1 -0.000106794 -0.000120989 -0.000293712 3 1 -0.000026579 -0.000007760 0.000031629 4 6 -0.000108832 0.000437394 0.000077550 5 1 0.000076733 0.000105961 0.000286480 6 6 -0.000025092 0.000022979 -0.000061674 7 1 0.000011239 0.000025475 -0.000011864 8 1 -0.000013999 -0.000006027 -0.000034732 9 6 0.000225625 -0.000457036 -0.000125878 10 1 0.000106676 -0.000121095 0.000293700 11 1 0.000026571 -0.000007785 -0.000031629 12 6 0.000109246 0.000437282 -0.000077538 13 1 -0.000076630 0.000106039 -0.000286469 14 6 0.000025115 0.000022952 0.000061675 15 1 -0.000011215 0.000025486 0.000011865 16 1 0.000013994 -0.000006042 0.000034732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457036 RMS 0.000171437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.93893 # 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 -1.983297 1.064075 0.418602 2 1 0 -1.809611 1.147866 1.475994 3 1 0 -2.541590 1.859977 -0.036364 4 6 0 -1.531914 0.045079 -0.280677 5 1 0 -1.719826 0.000200 -1.340607 6 6 0 -0.726385 -1.100335 0.278063 7 1 0 -1.201173 -2.039813 0.009295 8 1 0 -0.697832 -1.045525 1.361019 9 6 0 1.984308 1.062199 -0.418575 10 1 0 1.810702 1.146182 -1.475965 11 1 0 2.543357 1.857559 0.036411 12 6 0 1.531955 0.043616 0.280678 13 1 0 1.719825 -0.001468 1.340607 14 6 0 0.725339 -1.101018 -0.278091 15 1 0 1.199233 -2.040954 -0.009347 16 1 0 0.696838 -1.046153 -1.361045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092641 2.091169 0.000000 5 H 2.072694 3.042768 2.415598 1.077393 0.000000 6 C 2.506840 2.768181 3.486729 1.507660 2.195038 7 H 3.226975 3.561278 4.123974 2.130786 2.500578 8 H 2.644046 2.461754 3.714036 2.140157 3.071936 9 C 4.054967 4.241527 4.611538 3.662972 3.962145 10 H 4.241527 4.671266 4.639439 3.716748 3.714327 11 H 4.611538 4.639439 5.085468 4.471404 4.849813 12 C 3.662971 3.716748 4.471404 3.114870 3.633804 13 H 3.962144 3.714325 4.849812 3.633804 4.361204 14 C 3.536907 3.815791 4.415738 2.531548 2.884519 15 H 4.466860 4.629033 5.404789 3.447364 3.802561 16 H 3.847509 4.375477 4.548383 2.706532 2.633541 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536908 4.466860 3.847510 0.000000 10 H 3.815791 4.629034 4.375477 1.074833 0.000000 11 H 4.415738 5.404789 4.548383 1.073380 1.824862 12 C 2.531548 3.447364 2.706532 1.315709 2.092641 13 H 2.884519 3.802560 2.633541 2.072694 3.042768 14 C 1.554609 2.162261 2.171445 2.506840 2.768181 15 H 2.162261 2.400479 2.543155 3.226975 3.561277 16 H 2.171445 2.543155 3.058551 2.644046 2.461754 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507660 2.195038 0.000000 15 H 4.123974 2.130786 2.500578 1.086406 0.000000 16 H 3.714036 2.140157 3.071936 1.084718 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): 5.3466863 2.3771139 1.8648480 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8415142784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691333451 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 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= 7.85D-15 1.44D-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 -0.000189047 -0.000445772 0.000110435 2 1 -0.000095738 -0.000114856 -0.000308415 3 1 -0.000023380 -0.000007878 0.000032614 4 6 -0.000115103 0.000429474 0.000082214 5 1 0.000069644 0.000100254 0.000300591 6 6 -0.000024642 0.000016849 -0.000058451 7 1 0.000012749 0.000027785 -0.000010119 8 1 -0.000013753 -0.000005675 -0.000037654 9 6 0.000188624 -0.000445944 -0.000110447 10 1 0.000095628 -0.000114954 0.000308406 11 1 0.000023373 -0.000007900 -0.000032614 12 6 0.000115509 0.000429360 -0.000082202 13 1 -0.000069548 0.000100326 -0.000300582 14 6 0.000024658 0.000016823 0.000058451 15 1 -0.000012722 0.000027797 0.000010120 16 1 0.000013747 -0.000005689 0.000037654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445944 RMS 0.000168632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25321 # 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 -2.004103 1.054318 0.428170 2 1 0 -1.854129 1.119160 1.490552 3 1 0 -2.559532 1.854061 -0.023523 4 6 0 -1.528739 0.052853 -0.280515 5 1 0 -1.693649 0.026630 -1.344893 6 6 0 -0.727604 -1.097692 0.274081 7 1 0 -1.202772 -2.034500 -0.003575 8 1 0 -0.705054 -1.050385 1.357581 9 6 0 2.005104 1.052424 -0.428144 10 1 0 1.855193 1.117435 -1.490524 11 1 0 2.561293 1.851627 0.023570 12 6 0 1.528789 0.051393 0.280517 13 1 0 1.693673 0.024986 1.344894 14 6 0 0.726560 -1.098377 -0.274109 15 1 0 1.200838 -2.035643 0.003523 16 1 0 0.704055 -1.051020 -1.357608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073368 1.824855 0.000000 4 C 1.315727 2.092742 2.091155 0.000000 5 H 2.072747 3.042881 2.415632 1.077397 0.000000 6 C 2.506859 2.768266 3.486743 1.507697 2.195091 7 H 3.220145 3.549965 4.118508 2.130727 2.507659 8 H 2.642179 2.458654 3.712459 2.139849 3.072564 9 C 4.099636 4.310398 4.652122 3.675457 3.946322 10 H 4.310398 4.758769 4.710043 3.748126 3.715554 11 H 4.652122 4.710042 5.121042 4.478440 4.827819 12 C 3.675457 3.748125 4.478439 3.108575 3.609248 13 H 3.946321 3.715553 4.827819 3.609248 4.325379 14 C 3.547367 3.832943 4.424713 2.532142 2.875696 15 H 4.472117 4.636471 5.410260 3.448635 3.801217 16 H 3.867243 4.400682 4.568400 2.713676 2.628778 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084767 1.751843 0.000000 9 C 3.547367 4.472117 3.867243 0.000000 10 H 3.832943 4.636471 4.400682 1.074873 0.000000 11 H 4.424713 5.410260 4.568400 1.073368 1.824855 12 C 2.532142 3.448635 2.713676 1.315727 2.092742 13 H 2.875696 3.801217 2.628778 2.072747 3.042881 14 C 1.554061 2.161444 2.171229 2.506859 2.768266 15 H 2.161444 2.403621 2.537051 3.220145 3.549965 16 H 2.171229 2.537051 3.059059 2.642179 2.458654 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486743 1.507697 2.195091 0.000000 15 H 4.118508 2.130727 2.507659 1.086502 0.000000 16 H 3.712459 2.139849 3.072564 1.084767 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3893578 2.3506732 1.8545125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6819523441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691405210 A.U. after 10 cycles Convg = 0.2493D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 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= 7.52D-15 1.48D-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 -0.000152965 -0.000433112 0.000093068 2 1 -0.000083549 -0.000107235 -0.000320083 3 1 -0.000020596 -0.000008067 0.000032862 4 6 -0.000122790 0.000419070 0.000087092 5 1 0.000061116 0.000093097 0.000311632 6 6 -0.000023547 0.000012049 -0.000053794 7 1 0.000013851 0.000029378 -0.000008096 8 1 -0.000013109 -0.000005017 -0.000039533 9 6 0.000152554 -0.000433252 -0.000093079 10 1 0.000083446 -0.000107322 0.000320076 11 1 0.000020588 -0.000008086 -0.000032862 12 6 0.000123187 0.000418951 -0.000087081 13 1 -0.000061027 0.000093162 -0.000311626 14 6 0.000023559 0.000012025 0.000053794 15 1 -0.000013823 0.000029391 0.000008097 16 1 0.000013104 -0.000005031 0.000039533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433252 RMS 0.000165380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56749 # 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 -2.024750 1.044330 0.437441 2 1 0 -1.898473 1.089672 1.503941 3 1 0 -2.577282 1.848050 -0.010704 4 6 0 -1.525478 0.060844 -0.279978 5 1 0 -1.667371 0.053807 -1.347962 6 6 0 -0.728803 -1.095019 0.270105 7 1 0 -1.204361 -2.028990 -0.016647 8 1 0 -0.712252 -1.055485 1.354069 9 6 0 2.025742 1.042415 -0.437415 10 1 0 1.899508 1.087904 -1.503913 11 1 0 2.579038 1.845599 0.010751 12 6 0 1.525535 0.059387 0.279979 13 1 0 1.667422 0.052188 1.347964 14 6 0 0.727761 -1.095704 -0.270133 15 1 0 1.202432 -2.030135 0.016595 16 1 0 0.711248 -1.056127 -1.354096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092839 2.091149 0.000000 5 H 2.072805 3.042988 2.415679 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507747 2.195189 7 H 3.213181 3.538366 4.112954 2.130697 2.514921 8 H 2.640469 2.455866 3.710991 2.139541 3.073069 9 C 4.143895 4.378420 4.692437 3.687741 3.930080 10 H 4.378420 4.844776 4.780078 3.779339 3.717029 11 H 4.692437 4.780078 5.156365 4.485190 4.805061 12 C 3.687741 3.779339 4.485189 3.101973 3.583975 13 H 3.930080 3.717029 4.805061 3.583975 4.288224 14 C 3.557629 3.849716 4.433543 2.532744 2.867012 15 H 4.477069 4.643383 5.415469 3.449876 3.800079 16 H 3.886800 4.425322 4.588396 2.721084 2.624847 6 7 8 9 10 6 C 0.000000 7 H 1.086593 0.000000 8 H 1.084811 1.751784 0.000000 9 C 3.557630 4.477069 3.886800 0.000000 10 H 3.849716 4.643383 4.425322 1.074906 0.000000 11 H 4.433543 5.415469 4.588396 1.073356 1.824848 12 C 2.532744 3.449876 2.721084 1.315753 2.092839 13 H 2.867011 3.800079 2.624847 2.072805 3.042988 14 C 1.553524 2.160643 2.171011 2.506849 2.768276 15 H 2.160643 2.407023 2.530769 3.213181 3.538365 16 H 2.171011 2.530769 3.059495 2.640469 2.455866 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507747 2.195189 0.000000 15 H 4.112954 2.130697 2.514921 1.086593 0.000000 16 H 3.710991 2.139541 3.073069 1.084811 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343685 2.3249295 1.8442124 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5288926722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691470648 A.U. after 10 cycles Convg = 0.2503D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 22 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= 7.20D-15 1.50D-08. Inverted reduced A of dimension 313 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 -0.000115300 -0.000418114 0.000073600 2 1 -0.000070191 -0.000098244 -0.000329251 3 1 -0.000017964 -0.000008200 0.000032393 4 6 -0.000131903 0.000405987 0.000091764 5 1 0.000051332 0.000084626 0.000320042 6 6 -0.000021878 0.000007907 -0.000047755 7 1 0.000014608 0.000030289 -0.000005800 8 1 -0.000012115 -0.000004108 -0.000040516 9 6 0.000114904 -0.000418219 -0.000073610 10 1 0.000070097 -0.000098319 0.000329246 11 1 0.000017956 -0.000008216 -0.000032394 12 6 0.000132288 0.000405862 -0.000091754 13 1 -0.000051251 0.000084682 -0.000320037 14 6 0.000021886 0.000007885 0.000047755 15 1 -0.000014579 0.000030303 0.000005801 16 1 0.000012111 -0.000004121 0.000040516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418219 RMS 0.000161582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88177 # 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 -2.045312 1.034108 0.446377 2 1 0 -1.942634 1.059507 1.516095 3 1 0 -2.594990 1.841872 0.002036 4 6 0 -1.522206 0.069009 -0.279046 5 1 0 -1.641151 0.081580 -1.349766 6 6 0 -0.729966 -1.092273 0.266184 7 1 0 -1.205911 -2.023275 -0.029760 8 1 0 -0.719339 -1.060698 1.350523 9 6 0 2.046294 1.032174 -0.446351 10 1 0 1.943640 1.057698 -1.516068 11 1 0 2.596740 1.839404 -0.001989 12 6 0 1.522271 0.067555 0.279048 13 1 0 1.641228 0.079986 1.349768 14 6 0 0.728927 -1.092960 -0.266212 15 1 0 1.203987 -2.024421 0.029709 16 1 0 0.718330 -1.061347 -1.350550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074934 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092935 2.091152 0.000000 5 H 2.072869 3.043089 2.415741 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195333 7 H 3.206071 3.526467 4.107300 2.130689 2.522353 8 H 2.638919 2.453392 3.709636 2.139235 3.073451 9 C 4.187864 4.445614 4.732672 3.699982 3.913699 10 H 4.445614 4.929213 4.849612 3.810488 3.719031 11 H 4.732672 4.849612 5.191733 4.491856 4.781858 12 C 3.699982 3.810488 4.491856 3.095207 3.558155 13 H 3.913699 3.719031 4.781858 3.558155 4.249882 14 C 3.567716 3.866131 4.442254 2.533364 2.858479 15 H 4.481758 4.649858 5.420444 3.451073 3.799079 16 H 3.906097 4.449315 4.608282 2.728704 2.621724 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567716 4.481758 3.906097 0.000000 10 H 3.866131 4.649858 4.449315 1.074934 0.000000 11 H 4.442254 5.420444 4.608282 1.073344 1.824839 12 C 2.533364 3.451073 2.728704 1.315787 2.092935 13 H 2.858479 3.799079 2.621724 2.072869 3.043089 14 C 1.553001 2.159859 2.170794 2.506811 2.768212 15 H 2.159859 2.410632 2.524380 3.206071 3.526467 16 H 2.170794 2.524380 3.059852 2.638919 2.453392 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195333 0.000000 15 H 4.107300 2.130689 2.522353 1.086679 0.000000 16 H 3.709636 2.139235 3.073451 1.084851 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819801 2.2997300 1.8338753 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3808056572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691528853 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 22 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= 6.85D-15 1.51D-08. Inverted reduced A of dimension 313 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 -0.000074162 -0.000400019 0.000051827 2 1 -0.000055603 -0.000087915 -0.000335997 3 1 -0.000015293 -0.000008170 0.000031164 4 6 -0.000142461 0.000389871 0.000095870 5 1 0.000040389 0.000074899 0.000325819 6 6 -0.000019665 0.000003955 -0.000040303 7 1 0.000015039 0.000030487 -0.000003236 8 1 -0.000010788 -0.000002984 -0.000040640 9 6 0.000073782 -0.000400087 -0.000051838 10 1 0.000055519 -0.000087976 0.000335993 11 1 0.000015285 -0.000008184 -0.000031164 12 6 0.000142831 0.000389736 -0.000095860 13 1 -0.000040317 0.000074945 -0.000325816 14 6 0.000019669 0.000003935 0.000040303 15 1 -0.000015010 0.000030501 0.000003237 16 1 0.000010785 -0.000002995 0.000040640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400087 RMS 0.000157194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19606 # 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 -2.065863 1.023651 0.454940 2 1 0 -1.986596 1.028778 1.526959 3 1 0 -2.612815 1.835451 0.014633 4 6 0 -1.519003 0.077303 -0.277704 5 1 0 -1.615163 0.109788 -1.350273 6 6 0 -0.731075 -1.089412 0.262372 7 1 0 -1.207394 -2.017348 -0.042745 8 1 0 -0.726220 -1.065889 1.346993 9 6 0 2.066835 1.021699 -0.454914 10 1 0 1.987573 1.026928 -1.526933 11 1 0 2.614559 1.832966 -0.014586 12 6 0 1.519076 0.075851 0.277706 13 1 0 1.615266 0.108218 1.350275 14 6 0 0.730039 -1.090099 -0.262400 15 1 0 1.205476 -2.018496 0.042694 16 1 0 0.725206 -1.066545 -1.347020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043184 2.415820 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198803 3.514259 4.101531 2.130697 2.529943 8 H 2.637533 2.451237 3.708395 2.138933 3.073708 9 C 4.231670 4.512004 4.773028 3.712347 3.897481 10 H 4.512004 5.012014 4.918710 3.841671 3.721836 11 H 4.773028 4.918710 5.227456 4.498657 4.758565 12 C 3.712347 3.841671 4.498657 3.088431 3.531985 13 H 3.897481 3.721835 4.758565 3.531985 4.210538 14 C 3.577651 3.882210 4.450872 2.534019 2.850117 15 H 4.486231 4.655990 5.425222 3.452218 3.798151 16 H 3.925054 4.472584 4.627965 2.736476 2.619369 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577651 4.486231 3.925054 0.000000 10 H 3.882210 4.655990 4.472584 1.074958 0.000000 11 H 4.450872 5.425222 4.627965 1.073334 1.824829 12 C 2.534019 3.452218 2.736476 1.315827 2.093027 13 H 2.850117 3.798151 2.619369 2.072938 3.043184 14 C 1.552494 2.159093 2.170581 2.506746 2.768075 15 H 2.159093 2.414382 2.517957 3.198803 3.514259 16 H 2.170581 2.517957 3.060123 2.637533 2.451237 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415820 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101531 2.130697 2.529943 1.086758 0.000000 16 H 3.708395 2.138933 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324741 2.2749195 1.8234278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2360773234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.691578649 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 22 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= 6.51D-15 1.51D-08. Inverted reduced A of dimension 313 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 -0.000028059 -0.000378122 0.000027589 2 1 -0.000039747 -0.000076272 -0.000339960 3 1 -0.000012431 -0.000007862 0.000029072 4 6 -0.000154366 0.000370371 0.000099103 5 1 0.000028374 0.000063984 0.000328543 6 6 -0.000016932 -0.000000165 -0.000031450 7 1 0.000015111 0.000029862 -0.000000449 8 1 -0.000009141 -0.000001693 -0.000039828 9 6 0.000027700 -0.000378147 -0.000027599 10 1 0.000039675 -0.000076318 0.000339957 11 1 0.000012423 -0.000007873 -0.000029073 12 6 0.000154718 0.000370226 -0.000099094 13 1 -0.000028314 0.000064020 -0.000328541 14 6 0.000016932 -0.000000183 0.000031450 15 1 -0.000015083 0.000029877 0.000000450 16 1 0.000009140 -0.000001703 0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378147 RMS 0.000152246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51033 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 RxCoord 1 0.00000 0.00000 2 -0.00123 0.31432 3 -0.00466 0.62854 4 -0.00965 0.94275 5 -0.01552 1.25695 6 -0.02167 1.57112 7 -0.02767 1.88527 8 -0.03324 2.19936 9 -0.03822 2.51336 10 -0.04255 2.82725 11 -0.04629 3.14112 12 -0.04954 3.45512 13 -0.05239 3.76926 14 -0.05490 4.08347 15 -0.05712 4.39772 16 -0.05907 4.71198 17 -0.06079 5.02625 18 -0.06230 5.34053 19 -0.06363 5.65480 20 -0.06480 5.96907 21 -0.06583 6.28334 22 -0.06674 6.59762 23 -0.06753 6.91191 24 -0.06823 7.22621 25 -0.06883 7.54051 26 -0.06936 7.85482 27 -0.06980 8.16911 28 -0.07018 8.48338 29 -0.07050 8.79762 30 -0.07077 9.11179 31 -0.07098 9.42589 32 -0.07117 9.73991 33 -0.07132 10.05388 34 -0.07145 10.36789 35 -0.07156 10.68197 36 -0.07167 10.99615 37 -0.07176 11.31038 38 -0.07185 11.62465 39 -0.07193 11.93893 40 -0.07201 12.25321 41 -0.07208 12.56749 42 -0.07215 12.88177 43 -0.07221 13.19606 44 -0.07226 13.51033 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065863 1.023651 0.454940 2 1 0 -1.986596 1.028778 1.526959 3 1 0 -2.612815 1.835451 0.014633 4 6 0 -1.519003 0.077303 -0.277704 5 1 0 -1.615163 0.109788 -1.350273 6 6 0 -0.731075 -1.089412 0.262372 7 1 0 -1.207394 -2.017348 -0.042745 8 1 0 -0.726220 -1.065889 1.346993 9 6 0 2.066835 1.021699 -0.454914 10 1 0 1.987573 1.026928 -1.526933 11 1 0 2.614559 1.832966 -0.014586 12 6 0 1.519076 0.075851 0.277706 13 1 0 1.615266 0.108218 1.350275 14 6 0 0.730039 -1.090099 -0.262400 15 1 0 1.205476 -2.018496 0.042694 16 1 0 0.725206 -1.066545 -1.347020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043184 2.415820 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198803 3.514259 4.101531 2.130697 2.529943 8 H 2.637533 2.451237 3.708395 2.138933 3.073708 9 C 4.231670 4.512004 4.773028 3.712347 3.897481 10 H 4.512004 5.012014 4.918710 3.841671 3.721836 11 H 4.773028 4.918710 5.227456 4.498657 4.758565 12 C 3.712347 3.841671 4.498657 3.088431 3.531985 13 H 3.897481 3.721835 4.758565 3.531985 4.210538 14 C 3.577651 3.882210 4.450872 2.534019 2.850117 15 H 4.486231 4.655990 5.425222 3.452218 3.798151 16 H 3.925054 4.472584 4.627965 2.736476 2.619369 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577651 4.486231 3.925054 0.000000 10 H 3.882210 4.655990 4.472584 1.074958 0.000000 11 H 4.450872 5.425222 4.627965 1.073334 1.824829 12 C 2.534019 3.452218 2.736476 1.315827 2.093027 13 H 2.850117 3.798151 2.619369 2.072938 3.043184 14 C 1.552494 2.159093 2.170581 2.506746 2.768075 15 H 2.159093 2.414382 2.517957 3.198803 3.514259 16 H 2.170581 2.517957 3.060123 2.637533 2.451237 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415820 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101531 2.130697 2.529943 1.086758 0.000000 16 H 3.708395 2.138933 3.073708 1.084887 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5324741 2.2749195 1.8234278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185860 0.399826 0.396277 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471515 -0.021811 -0.054758 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467700 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054758 -0.051179 5.267898 0.398272 0.268846 5 H -0.040426 0.002328 -0.002170 0.398272 0.462424 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268846 -0.041344 5.459647 7 H 0.000915 0.000067 -0.000063 -0.048454 -0.000442 0.387635 8 H 0.001886 0.002350 0.000054 -0.049949 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000819 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000819 0.000060 0.000007 0.001074 0.000144 -0.091710 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091710 -0.000211 0.246643 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001502 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000002 0.000009 0.000819 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048454 -0.049949 0.000819 0.000060 0.000007 0.001074 5 H -0.000442 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387635 0.391173 0.000742 -0.000006 -0.000071 -0.091710 7 H 0.504489 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500305 0.000118 0.000006 0.000000 -0.001502 9 C -0.000048 0.000118 5.185860 0.399826 0.396277 0.548311 10 H 0.000000 0.000006 0.399826 0.471515 -0.021811 -0.054758 11 H 0.000001 0.000000 0.396277 -0.021811 0.467700 -0.051179 12 C 0.003914 -0.001502 0.548311 -0.054758 -0.051179 5.267898 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398272 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268846 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048454 16 H -0.000989 0.002894 0.001886 0.002350 0.000054 -0.049949 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091710 0.003914 -0.001502 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246643 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001886 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398272 0.268846 -0.048454 -0.049949 13 H 0.462424 -0.041344 -0.000442 0.002264 14 C -0.041344 5.459647 0.387635 0.391173 15 H -0.000442 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415685 2 H 0.202393 3 H 0.208624 4 C -0.191792 5 H 0.217191 6 C -0.457339 7 H 0.222573 8 H 0.214034 9 C -0.415685 10 H 0.202393 11 H 0.208624 12 C -0.191792 13 H 0.217191 14 C -0.457339 15 H 0.222573 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004667 4 C 0.025398 6 C -0.020731 9 C -0.004667 12 C 0.025398 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129362 2 H 0.035323 3 H 0.033175 4 C 0.010914 5 H 0.012440 6 C 0.098510 7 H -0.041563 8 H -0.019437 9 C -0.129362 10 H 0.035323 11 H 0.033175 12 C 0.010914 13 H 0.012440 14 C 0.098510 15 H -0.041563 16 H -0.019437 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060864 2 H 0.000000 3 H 0.000000 4 C 0.023354 5 H 0.000000 6 C 0.037510 7 H 0.000000 8 H 0.000000 9 C -0.060864 10 H 0.000000 11 H 0.000000 12 C 0.023354 13 H 0.000000 14 C 0.037510 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1940 ZZ= -36.3211 XY= 0.0018 XZ= 0.5894 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6270 ZZ= 2.4998 XY= 0.0018 XZ= 0.5894 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0110 YYY= -0.6041 ZZZ= 0.0000 XYY= -0.0076 XXY= 7.6807 XXZ= -0.0008 XZZ= 0.0005 YZZ= 1.1673 YYZ= 0.0009 XYZ= -0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1488 YYYY= -258.8029 ZZZZ= -99.8261 XXXY= 0.1349 XXXZ= 38.0310 YYYX= 0.0644 YYYZ= -0.0173 ZZZX= 28.6869 ZZZY= -0.0148 XXYY= -131.7631 XXZZ= -117.7528 YYZZ= -63.0269 XXYZ= -0.0073 YYXZ= 11.5317 ZZXY= 0.0259 N-N= 2.192360773234D+02 E-N=-9.767334602396D+02 KE= 2.312753321019D+02 Exact polarizability: 49.836 0.006 62.048 -6.365 0.003 55.822 Approx polarizability: 36.610 0.008 52.557 -4.469 0.002 52.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028059 -0.000378122 0.000027589 2 1 -0.000039747 -0.000076272 -0.000339960 3 1 -0.000012431 -0.000007862 0.000029072 4 6 -0.000154366 0.000370371 0.000099103 5 1 0.000028374 0.000063984 0.000328543 6 6 -0.000016932 -0.000000165 -0.000031450 7 1 0.000015111 0.000029862 -0.000000449 8 1 -0.000009141 -0.000001693 -0.000039828 9 6 0.000027700 -0.000378147 -0.000027599 10 1 0.000039675 -0.000076318 0.000339957 11 1 0.000012423 -0.000007873 -0.000029073 12 6 0.000154718 0.000370226 -0.000099094 13 1 -0.000028314 0.000064020 -0.000328541 14 6 0.000016932 -0.000000183 0.000031450 15 1 -0.000015083 0.000029877 0.000000450 16 1 0.000009140 -0.000001703 0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378147 RMS 0.000152246 This type of calculation cannot be archived. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 12:39:04 2013.