Entering Link 1 = C:\G09W\l1.exe PID= 2988. 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 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\friday\chair_IRC_150.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=150,calcfc) rhf/3-21g guess=read geom=connect ivity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2/1,23; 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; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=150,44=3/23(3); 2/29=1/2; 7/9=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=150,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------- chair_IRC_150 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C(Iso=12) -0.97758 -1.20583 -0.25671 C(Iso=12) -1.4125 0.00049 0.27769 H(Iso=1) -1.30177 -2.12524 0.19855 H(Iso=1) -0.82324 -1.27787 -1.31734 C(Iso=12) -0.9766 1.20653 -0.25687 H(Iso=1) -1.80425 0.0008 1.27969 H(Iso=1) -1.30023 2.12621 0.19837 H(Iso=1) -0.82263 1.27816 -1.31765 C(Iso=12) 0.97659 -1.20653 0.25671 C(Iso=12) 1.41262 -0.00048 -0.27762 H(Iso=1) 1.29999 -2.12624 -0.19865 H(Iso=1) 0.82256 -1.2783 1.31745 C(Iso=12) 0.9775 1.20582 0.25681 H(Iso=1) 1.80459 -0.0006 -1.27952 H(Iso=1) 1.30183 2.12519 -0.19846 H(Iso=1) 0.82284 1.27797 1.31738 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 = 150 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 eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977583 -1.205831 -0.256710 2 6 0 -1.412503 0.000486 0.277690 3 1 0 -1.301767 -2.125238 0.198554 4 1 0 -0.823236 -1.277867 -1.317344 5 6 0 -0.976598 1.206526 -0.256865 6 1 0 -1.804252 0.000796 1.279689 7 1 0 -1.300234 2.126207 0.198374 8 1 0 -0.822628 1.278162 -1.317648 9 6 0 0.976587 -1.206528 0.256706 10 6 0 1.412618 -0.000481 -0.277616 11 1 0 1.299988 -2.126237 -0.198649 12 1 0 0.822564 -1.278296 1.317448 13 6 0 0.977505 1.205821 0.256810 14 1 0 1.804590 -0.000603 -1.279523 15 1 0 1.301834 2.125189 -0.198458 16 1 0 0.822837 1.277970 1.317383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074224 2.127335 1.801381 0.000000 5 C 2.412357 1.389351 3.378431 2.705614 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121272 7 H 3.378414 2.130161 4.251445 3.756680 1.076009 8 H 2.705516 2.127326 3.756537 2.556029 1.074290 9 C 2.020489 2.676766 2.457296 2.392088 3.146668 10 C 2.677007 2.879180 3.479830 2.777012 2.676874 11 H 2.457203 3.479577 2.631901 2.545446 4.036527 12 H 2.392436 2.777031 2.545980 3.106571 3.448157 13 C 3.146766 2.676828 4.036636 3.448092 2.020490 14 H 3.199876 3.574158 4.043296 2.922038 3.199688 15 H 4.036685 3.479757 5.000249 4.165168 2.457358 16 H 3.447977 2.776630 4.165039 4.022890 2.391930 6 7 8 9 10 6 H 0.000000 7 H 2.437345 0.000000 8 H 3.056372 1.801558 0.000000 9 C 3.199561 4.036637 3.448108 0.000000 10 C 3.573997 3.479790 2.777214 1.389307 0.000000 11 H 4.043026 5.000206 4.165044 1.076011 2.130202 12 H 2.921928 4.165242 4.023166 1.074265 2.127253 13 C 3.199459 2.457360 2.392620 2.412350 1.389280 14 H 4.424173 4.043196 2.922152 2.121284 1.075853 15 H 4.042986 2.632154 2.546249 3.378358 2.130026 16 H 2.921334 2.545411 3.106597 2.705810 2.127511 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378469 2.705513 0.000000 14 H 2.437464 3.056327 2.121285 0.000000 15 H 4.251427 3.756512 1.075962 2.437306 0.000000 16 H 3.756947 2.556267 1.074217 3.056552 1.801385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906902 4.0334165 2.4715413 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 231.7557219801 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 checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\friday\chair_IRC_150.chk B after Tr= 0.000002 0.001190 -0.000007 Rot= 0.999992 -0.000003 -0.003986 0.000014 Ang= 0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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) = -231.619322402 A.U. after 13 cycles Convg = 0.4413D-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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.13D-12 5.37D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87999 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48851 1.61266 1.62728 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95839 2.00054 2.28239 2.30800 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373064 0.438459 0.387647 0.397085 -0.112849 -0.042373 2 C 0.438459 5.303743 -0.044489 -0.049714 0.438418 0.407687 3 H 0.387647 -0.044489 0.471757 -0.024084 0.003386 -0.002378 4 H 0.397085 -0.049714 -0.024084 0.474374 0.000552 0.002274 5 C -0.112849 0.438418 0.003386 0.000552 5.373152 -0.042381 6 H -0.042373 0.407687 -0.002378 0.002274 -0.042381 0.468730 7 H 0.003386 -0.044490 -0.000062 -0.000042 0.387638 -0.002379 8 H 0.000552 -0.049734 -0.000042 0.001855 0.397072 0.002274 9 C 0.093298 -0.055812 -0.010539 -0.021010 -0.018452 0.000216 10 C -0.055772 -0.052639 0.001082 -0.006385 -0.055799 0.000010 11 H -0.010548 0.001084 -0.000292 -0.000563 0.000187 -0.000016 12 H -0.020993 -0.006388 -0.000563 0.000959 0.000460 0.000398 13 C -0.018437 -0.055792 0.000187 0.000461 0.093363 0.000218 14 H 0.000218 0.000010 -0.000016 0.000397 0.000215 0.000004 15 H 0.000187 0.001083 0.000000 -0.000011 -0.010538 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021026 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000552 0.093298 -0.055772 -0.010548 -0.020993 2 C -0.044490 -0.049734 -0.055812 -0.052639 0.001084 -0.006388 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000292 -0.000563 4 H -0.000042 0.001855 -0.021010 -0.006385 -0.000563 0.000959 5 C 0.387638 0.397072 -0.018452 -0.055799 0.000187 0.000460 6 H -0.002379 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471788 -0.024075 0.000187 0.001083 0.000000 -0.000011 8 H -0.024075 0.474406 0.000460 -0.006381 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373163 0.438442 0.387635 0.397083 10 C 0.001083 -0.006381 0.438442 5.303696 -0.044479 -0.049742 11 H 0.000000 -0.000011 0.387635 -0.044479 0.471783 -0.024078 12 H -0.000011 -0.000005 0.397083 -0.049742 -0.024078 0.474414 13 C -0.010546 -0.020981 -0.112852 0.438453 0.003386 0.000552 14 H -0.000016 0.000397 -0.042376 0.407695 -0.002378 0.002274 15 H -0.000291 -0.000562 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000562 0.000959 0.000557 -0.049686 -0.000042 0.001854 13 14 15 16 1 C -0.018437 0.000218 0.000187 0.000461 2 C -0.055792 0.000010 0.001083 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000397 -0.000011 -0.000005 5 C 0.093363 0.000215 -0.010538 -0.021026 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000291 -0.000562 8 H -0.020981 0.000397 -0.000562 0.000959 9 C -0.112852 -0.042376 0.003387 0.000557 10 C 0.438453 0.407695 -0.044500 -0.049686 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373007 -0.042376 0.387642 0.397078 14 H -0.042376 0.468723 -0.002379 0.002273 15 H 0.387642 -0.002379 0.471779 -0.024084 16 H 0.397078 0.002273 -0.024084 0.474369 Mulliken atomic charges: 1 1 C -0.433387 2 C -0.225033 3 H 0.218418 4 H 0.223856 5 C -0.433398 6 H 0.207334 7 H 0.218394 8 H 0.223814 9 C -0.433386 10 C -0.225078 11 H 0.218395 12 H 0.223829 13 C -0.433362 14 H 0.207336 15 H 0.218408 16 H 0.223861 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017699 5 C 0.008810 9 C 0.008838 10 C -0.017743 13 C 0.008907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980310 2 C -0.373610 3 H 0.531952 4 H 0.401503 5 C -0.980390 6 H 0.467458 7 H 0.531931 8 H 0.401520 9 C -0.980371 10 C -0.373712 11 H 0.531898 12 H 0.401521 13 C -0.980324 14 H 0.467513 15 H 0.531921 16 H 0.401499 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046854 2 C 0.093849 3 H 0.000000 4 H 0.000000 5 C -0.046939 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046952 10 C 0.093800 11 H 0.000000 12 H 0.000000 13 C -0.046904 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6429 ZZ= -36.8765 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0023 ZZZ= 0.0003 XYY= -0.0012 XXY= 0.0016 XXZ= -0.0020 XZZ= -0.0009 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6677 YYYY= -308.2303 ZZZZ= -86.4964 XXXY= 0.0256 XXXZ= -13.2414 YYYX= 0.0094 YYYZ= 0.0113 ZZZX= -2.6554 ZZZY= 0.0030 XXYY= -111.4809 XXZZ= -73.4674 YYZZ= -68.8247 XXYZ= 0.0005 YYXZ= -4.0246 ZZXY= -0.0015 N-N= 2.317557219801D+02 E-N=-1.001852049905D+03 KE= 2.312264254720D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.875 0.003 69.191 -7.401 0.005 45.876 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022635 -0.000008975 -0.000005061 2 6 0.000026915 0.000091071 -0.000023436 3 1 0.000004828 -0.000028828 0.000022832 4 1 -0.000012992 0.000017573 -0.000014253 5 6 -0.000037859 -0.000050515 -0.000016900 6 1 -0.000002238 -0.000014663 -0.000007238 7 1 0.000023269 -0.000001651 -0.000006325 8 1 0.000016799 0.000006419 0.000039447 9 6 0.000045464 0.000012709 0.000023719 10 6 -0.000056658 -0.000049257 0.000028369 11 1 -0.000005314 0.000010282 0.000007053 12 1 -0.000018913 -0.000009888 -0.000021337 13 6 -0.000027336 0.000015970 -0.000039691 14 1 -0.000001038 0.000009806 0.000004637 15 1 -0.000010035 0.000031335 -0.000010154 16 1 0.000032473 -0.000031387 0.000018340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091071 RMS 0.000027323 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 -0.954807 -1.209322 -0.253490 2 6 0 -1.412502 0.007430 0.277688 3 1 0 -1.301855 -2.124119 0.196380 4 1 0 -0.833776 -1.280253 -1.320154 5 6 0 -0.999376 1.203047 -0.260084 6 1 0 -1.804240 0.003679 1.279692 7 1 0 -1.300140 2.127325 0.200547 8 1 0 -0.812107 1.275768 -1.314853 9 6 0 0.953811 -1.210007 0.253487 10 6 0 1.412620 0.006462 -0.277616 11 1 0 1.300083 -2.125122 -0.196479 12 1 0 0.833099 -1.280698 1.320247 13 6 0 1.000278 1.202327 0.260031 14 1 0 1.804612 0.002277 -1.279514 15 1 0 1.301751 2.126304 -0.200634 16 1 0 0.812292 1.275584 1.314564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404321 0.000000 3 H 1.076884 2.135967 0.000000 4 H 1.075849 2.132170 1.797521 0.000000 5 C 2.412789 1.374544 3.371926 2.705170 0.000000 6 H 2.131561 1.075865 2.439976 3.057692 2.111208 7 H 3.385057 2.124272 4.251447 3.760533 1.075607 8 H 2.706016 2.122578 3.752720 2.556118 1.073729 9 C 1.974803 2.661235 2.434521 2.382593 3.146668 10 C 2.661470 2.879180 3.483163 2.790845 2.692554 11 H 2.434434 3.482919 2.631429 2.555348 4.045771 12 H 2.382929 2.790865 2.555870 3.122530 3.467621 13 C 3.146762 2.692508 4.045877 3.467556 2.066189 14 H 3.183566 3.574174 4.043508 2.933875 3.216121 15 H 4.027561 3.476433 5.000248 4.173539 2.480145 16 H 3.428730 2.762794 4.156674 4.022882 2.401441 6 7 8 9 10 6 H 0.000000 7 H 2.434860 0.000000 8 H 3.055192 1.805481 0.000000 9 C 3.183233 4.027515 3.428882 0.000000 10 C 3.573990 3.476459 2.763405 1.404411 0.000000 11 H 4.043229 5.000209 4.156700 1.076945 2.136094 12 H 2.933740 4.173614 4.023179 1.075893 2.132085 13 C 3.215865 2.480138 2.402164 2.412790 1.374476 14 H 4.424178 4.043005 2.910369 2.131569 1.075860 15 H 4.042781 2.632638 2.536393 3.385005 2.124135 16 H 2.909502 2.535521 3.090712 2.706302 2.122758 11 12 13 14 15 11 H 0.000000 12 H 1.797661 0.000000 13 C 3.371973 2.705073 0.000000 14 H 2.439947 3.057551 2.111226 0.000000 15 H 4.251429 3.760369 1.075561 2.434819 0.000000 16 H 3.753131 2.556373 1.073659 3.055364 1.805303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906023 4.0325827 2.4712131 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 231.7545824740 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) = -231.620547941 A.U. after 10 cycles Convg = 0.7777D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012703642 -0.002346872 0.001540455 2 6 -0.000032824 0.003648549 0.000324929 3 1 0.000009984 0.000168316 -0.000143488 4 1 -0.000413743 -0.000047844 0.000241767 5 6 -0.012595458 -0.001278940 -0.002208832 6 1 -0.000050526 0.000118373 -0.000026721 7 1 -0.000034732 -0.000094907 0.000004307 8 1 0.000508187 -0.000154778 0.000539017 9 6 -0.012636586 -0.002318238 -0.001521382 10 6 0.000004876 0.003507178 -0.000320910 11 1 -0.000010292 0.000207232 0.000173063 12 1 0.000381527 -0.000075954 -0.000277571 13 6 0.012528106 -0.001220235 0.002154639 14 1 0.000048868 0.000142461 0.000024761 15 1 0.000048661 -0.000061980 -0.000020938 16 1 -0.000459691 -0.000192361 -0.000483098 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703642 RMS 0.003798017 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931887 -1.213118 -0.250154 2 6 0 -1.412460 0.014131 0.277995 3 1 0 -1.302169 -2.122927 0.193943 4 1 0 -0.842473 -1.282261 -1.321688 5 6 0 -1.022181 1.200146 -0.263371 6 1 0 -1.805594 0.006343 1.279395 7 1 0 -1.301756 2.128332 0.201882 8 1 0 -0.800695 1.273164 -1.311035 9 6 0 0.930950 -1.213787 0.250170 10 6 0 1.412531 0.013102 -0.277940 11 1 0 1.300582 -2.123869 -0.193927 12 1 0 0.841435 -1.282889 1.321674 13 6 0 1.023043 1.199445 0.263308 14 1 0 1.805894 0.004992 -1.279246 15 1 0 1.303370 2.127385 -0.201988 16 1 0 0.801444 1.272712 1.310893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419871 0.000000 3 H 1.077999 2.141552 0.000000 4 H 1.077479 2.136470 1.793092 0.000000 5 C 2.414989 1.360892 3.366057 2.704565 0.000000 6 H 2.142422 1.075833 2.442424 3.058389 2.102149 7 H 3.392113 2.118465 4.251266 3.763556 1.075246 8 H 2.706341 2.117650 3.748316 2.555789 1.073307 9 C 1.928857 2.645776 2.411746 2.370750 3.147303 10 C 2.645880 2.879173 3.486386 2.802216 2.708709 11 H 2.411752 3.486309 2.631494 2.563754 4.055752 12 H 2.370692 2.802065 2.563685 3.134152 3.485813 13 C 3.147357 2.708664 4.055808 3.485861 2.111950 14 H 3.168323 3.575316 4.044550 2.944940 3.233945 15 H 4.019659 3.474473 5.001075 4.181395 2.504342 16 H 3.408908 2.748140 4.147665 4.020054 2.410225 6 7 8 9 10 6 H 0.000000 7 H 2.432637 0.000000 8 H 3.053685 1.808672 0.000000 9 C 3.168075 4.019586 3.408942 0.000000 10 C 3.575146 3.474446 2.748347 1.419886 0.000000 11 H 4.044356 5.001004 4.147666 1.078007 2.141550 12 H 2.944600 4.181343 4.020094 1.077455 2.136471 13 C 3.233746 2.504255 2.410397 2.415024 1.360904 14 H 4.426003 4.044725 2.898893 2.142443 1.075832 15 H 4.044623 2.636246 2.527206 3.392135 2.118462 16 H 2.898505 2.526943 3.072680 2.706396 2.117648 11 12 13 14 15 11 H 0.000000 12 H 1.793073 0.000000 13 C 3.366082 2.704644 0.000000 14 H 2.442397 3.058366 2.102153 0.000000 15 H 4.251263 3.763629 1.075248 2.432606 0.000000 16 H 3.748384 2.555936 1.073270 3.053662 1.808648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5887887 4.0303542 2.4696411 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 231.7429524786 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) = -231.623963637 A.U. after 11 cycles Convg = 0.3664D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022927902 -0.004028776 0.003097478 2 6 -0.000081132 0.005358310 0.000887691 3 1 0.000125546 0.000392434 -0.000294620 4 1 -0.000504789 -0.000105122 0.000539996 5 6 -0.022625711 -0.001395926 -0.004379671 6 1 -0.000164295 0.000221046 -0.000039057 7 1 -0.000347012 -0.000142012 -0.000058495 8 1 0.000783278 -0.000294489 0.001025604 9 6 -0.022917235 -0.004014862 -0.003118475 10 6 0.000072895 0.005358984 -0.000884546 11 1 -0.000124947 0.000396075 0.000298367 12 1 0.000503426 -0.000106058 -0.000522418 13 6 0.022629218 -0.001424398 0.004350689 14 1 0.000159154 0.000220001 0.000036461 15 1 0.000346117 -0.000142283 0.000060089 16 1 -0.000782415 -0.000292923 -0.000999093 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927902 RMS 0.006820868 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 = 0.62857 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908762 -1.216900 -0.246521 2 6 0 -1.412404 0.019754 0.278738 3 1 0 -1.301097 -2.121452 0.191577 4 1 0 -0.847589 -1.283942 -1.321260 5 6 0 -1.045119 1.198305 -0.267062 6 1 0 -1.808162 0.008529 1.279014 7 1 0 -1.307459 2.129112 0.201781 8 1 0 -0.790370 1.270445 -1.306461 9 6 0 0.907829 -1.217551 0.246535 10 6 0 1.412471 0.018725 -0.278683 11 1 0 1.299516 -2.122390 -0.191546 12 1 0 0.846575 -1.284565 1.321282 13 6 0 1.045982 1.197579 0.266995 14 1 0 1.808394 0.007170 -1.278890 15 1 0 1.309071 2.128163 -0.201875 16 1 0 0.791147 1.269995 1.306366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434875 0.000000 3 H 1.078922 2.145868 0.000000 4 H 1.078564 2.139774 1.787671 0.000000 5 C 2.419138 1.349732 3.361050 2.704053 0.000000 6 H 2.153568 1.075779 2.444679 3.058530 2.094791 7 H 3.399372 2.113369 4.250582 3.765644 1.074727 8 H 2.706358 2.112821 3.742984 2.555071 1.072592 9 C 1.882315 2.629723 2.387345 2.354544 3.148674 10 C 2.629815 2.879348 3.487830 2.809231 2.726040 11 H 2.387347 3.487758 2.628682 2.566964 4.065714 12 H 2.354526 2.809116 2.566926 3.138984 3.502283 13 C 3.148719 2.726000 4.065764 3.502301 2.158222 14 H 3.153898 3.577696 4.045027 2.953474 3.253481 15 H 4.013754 3.476033 5.002700 4.188874 2.532015 16 H 3.389070 2.734001 4.137893 4.014034 2.419233 6 7 8 9 10 6 H 0.000000 7 H 2.430639 0.000000 8 H 3.051723 1.810935 0.000000 9 C 3.153711 4.013684 3.389071 0.000000 10 C 3.577569 3.476003 2.734162 1.434885 0.000000 11 H 4.044876 5.002629 4.137872 1.078919 2.145863 12 H 2.953220 4.188835 4.014063 1.078576 2.139789 13 C 3.253331 2.531934 2.419352 2.419165 1.349732 14 H 4.429713 4.050132 2.889671 2.153573 1.075780 15 H 4.050064 2.647483 2.522587 3.399392 2.113367 16 H 2.889368 2.522368 3.054188 2.706426 2.112842 11 12 13 14 15 11 H 0.000000 12 H 1.787667 0.000000 13 C 3.361062 2.704132 0.000000 14 H 2.444648 3.058525 2.094781 0.000000 15 H 4.250576 3.765717 1.074728 2.430616 0.000000 16 H 3.743054 2.555205 1.072603 3.051732 1.810936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849990 4.0263562 2.4666646 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 231.7162488953 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) = -231.628957260 A.U. after 11 cycles Convg = 0.3450D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029359275 -0.004584874 0.004658688 2 6 0.000062026 0.005671648 0.001292361 3 1 0.000331888 0.000410148 -0.000309509 4 1 -0.000331408 -0.000130385 0.000515970 5 6 -0.029144840 -0.001261471 -0.005790594 6 1 -0.000310825 0.000209258 -0.000061313 7 1 -0.000906435 0.000002835 -0.000150680 8 1 0.000854054 -0.000312127 0.001133586 9 6 -0.029353824 -0.004565359 -0.004645385 10 6 -0.000067423 0.005664917 -0.001302226 11 1 -0.000329345 0.000408713 0.000309061 12 1 0.000330878 -0.000130044 -0.000524169 13 6 0.029139352 -0.001280271 0.005805602 14 1 0.000308268 0.000208724 0.000060293 15 1 0.000905950 0.000001724 0.000150213 16 1 -0.000847592 -0.000313436 -0.001141898 ------------------------------------------------------------------- Cartesian Forces: Max 0.029359275 RMS 0.008723925 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94278 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885636 -1.220300 -0.242552 2 6 0 -1.412263 0.024232 0.279723 3 1 0 -1.297762 -2.119880 0.189671 4 1 0 -0.849565 -1.285239 -1.319614 5 6 0 -1.068253 1.197224 -0.271113 6 1 0 -1.811627 0.009940 1.278467 7 1 0 -1.317727 2.129888 0.200179 8 1 0 -0.781890 1.268052 -1.301685 9 6 0 0.884709 -1.220936 0.242569 10 6 0 1.412326 0.023199 -0.279675 11 1 0 1.296199 -2.120818 -0.189635 12 1 0 0.848533 -1.285862 1.319625 13 6 0 1.069113 1.196482 0.271052 14 1 0 1.811844 0.008573 -1.278353 15 1 0 1.319335 2.128928 -0.200279 16 1 0 0.782712 1.267601 1.301587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448781 0.000000 3 H 1.079773 2.149055 0.000000 4 H 1.079620 2.142247 1.781978 0.000000 5 C 2.424579 1.340774 3.356810 2.703664 0.000000 6 H 2.164359 1.075726 2.446562 3.058280 2.088887 7 H 3.406827 2.109277 4.249828 3.767232 1.074345 8 H 2.706366 2.108390 3.737425 2.554250 1.071960 9 C 1.835609 2.613025 2.360948 2.335006 3.150464 10 C 2.613100 2.879449 3.486782 2.812407 2.744390 11 H 2.360961 3.486732 2.621547 2.565024 4.075129 12 H 2.334960 2.812284 2.564949 3.138331 3.517134 13 C 3.150502 2.744353 4.075166 3.517170 2.205057 14 H 3.139969 3.580881 4.044138 2.959518 3.274504 15 H 4.010113 3.481634 5.005360 4.196852 2.563916 16 H 3.370074 2.721780 4.127924 4.006496 2.429899 6 7 8 9 10 6 H 0.000000 7 H 2.429160 0.000000 8 H 3.049654 1.812589 0.000000 9 C 3.139804 4.010055 3.370064 0.000000 10 C 3.580762 3.481607 2.721901 1.448789 0.000000 11 H 4.044012 5.005304 4.127899 1.079774 2.149047 12 H 2.959265 4.196807 4.006498 1.079618 2.142257 13 C 3.274360 2.563840 2.429987 2.424609 1.340779 14 H 4.434734 4.059587 2.883451 2.164364 1.075725 15 H 4.059523 2.667295 2.523757 3.406846 2.109276 16 H 2.883200 2.523585 3.037269 2.706426 2.108398 11 12 13 14 15 11 H 0.000000 12 H 1.781971 0.000000 13 C 3.356826 2.703737 0.000000 14 H 2.446529 3.058270 2.088883 0.000000 15 H 4.249822 3.767301 1.074346 2.429138 0.000000 16 H 3.737485 2.554375 1.071955 3.049648 1.812581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5804861 4.0202588 2.4625998 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 231.6818563059 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) = -231.634826456 A.U. after 11 cycles Convg = 0.3003D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031987357 -0.004314243 0.005652939 2 6 0.000274643 0.004808528 0.001669835 3 1 0.000593877 0.000347696 -0.000247453 4 1 0.000027462 -0.000117462 0.000539792 5 6 -0.032313778 -0.000690793 -0.006684498 6 1 -0.000457798 0.000115668 -0.000085819 7 1 -0.001615065 0.000115556 -0.000308128 8 1 0.000701470 -0.000260965 0.001108242 9 6 -0.031983694 -0.004293346 -0.005652837 10 6 -0.000279459 0.004808872 -0.001674732 11 1 -0.000593505 0.000347935 0.000248120 12 1 -0.000025712 -0.000117005 -0.000537323 13 6 0.032316031 -0.000718398 0.006684551 14 1 0.000454764 0.000114831 0.000084408 15 1 0.001614805 0.000114055 0.000308250 16 1 -0.000701398 -0.000260928 -0.001105348 ------------------------------------------------------------------- Cartesian Forces: Max 0.032316031 RMS 0.009562406 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.25700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862857 -1.223183 -0.238311 2 6 0 -1.411990 0.027540 0.280933 3 1 0 -1.292015 -2.118404 0.188306 4 1 0 -0.848155 -1.286152 -1.316872 5 6 0 -1.091629 1.196818 -0.275509 6 1 0 -1.816102 0.010351 1.277687 7 1 0 -1.333595 2.130588 0.196855 8 1 0 -0.775783 1.266199 -1.296982 9 6 0 0.861932 -1.223804 0.238328 10 6 0 1.412049 0.026507 -0.280888 11 1 0 1.290452 -2.119340 -0.188267 12 1 0 0.847145 -1.286771 1.316893 13 6 0 1.092491 1.196056 0.275449 14 1 0 1.816292 0.008978 -1.277583 15 1 0 1.335204 2.129615 -0.196951 16 1 0 0.776597 1.265748 1.296889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461325 0.000000 3 H 1.080555 2.151290 0.000000 4 H 1.080498 2.143986 1.776293 0.000000 5 C 2.431075 1.333967 3.353501 2.703489 0.000000 6 H 2.174519 1.075696 2.448063 3.057708 2.084462 7 H 3.414490 2.106187 4.249203 3.768439 1.074059 8 H 2.706546 2.104483 3.732038 2.553454 1.071438 9 C 1.789435 2.595842 2.332873 2.312343 3.152751 10 C 2.595908 2.879382 3.483210 2.811558 2.763704 11 H 2.332882 3.483164 2.609779 2.557653 4.083971 12 H 2.312317 2.811462 2.557603 3.132214 3.530269 13 C 3.152785 2.763672 4.084006 3.530290 2.252540 14 H 3.126683 3.584845 4.041801 2.962799 3.297138 15 H 4.009294 3.492014 5.009627 4.205798 2.601115 16 H 3.352525 2.712054 4.118324 3.997969 2.442837 6 7 8 9 10 6 H 0.000000 7 H 2.428253 0.000000 8 H 3.047677 1.813801 0.000000 9 C 3.126543 4.009240 3.352522 0.000000 10 C 3.584742 3.491985 2.712175 1.461333 0.000000 11 H 4.041693 5.009573 4.118306 1.080554 2.151284 12 H 2.962592 4.205764 3.997986 1.080503 2.143996 13 C 3.297013 2.601042 2.442930 2.431102 1.333969 14 H 4.441136 4.073940 2.880943 2.174521 1.075696 15 H 4.073888 2.697698 2.532157 3.414509 2.106184 16 H 2.880708 2.531982 3.022920 2.706603 2.104494 11 12 13 14 15 11 H 0.000000 12 H 1.776288 0.000000 13 C 3.353516 2.703559 0.000000 14 H 2.448031 3.057698 2.084454 0.000000 15 H 4.249199 3.768503 1.074059 2.428232 0.000000 16 H 3.732098 2.553572 1.071441 3.047678 1.813799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756647 4.0113245 2.4573483 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 231.6361340271 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) = -231.640982320 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031373025 -0.003471526 0.006064836 2 6 0.000508449 0.003503152 0.001871603 3 1 0.000833836 0.000249634 -0.000155072 4 1 0.000396346 -0.000075758 0.000497760 5 6 -0.032975067 -0.000229511 -0.007034432 6 1 -0.000572391 -0.000032351 -0.000120869 7 1 -0.002344173 0.000203468 -0.000478408 8 1 0.000401243 -0.000142937 0.000988735 9 6 -0.031369301 -0.003450078 -0.006058223 10 6 -0.000513020 0.003500473 -0.001878456 11 1 -0.000832977 0.000249476 0.000154863 12 1 -0.000395619 -0.000075063 -0.000500357 13 6 0.032973374 -0.000254157 0.007041607 14 1 0.000570396 -0.000033002 0.000119757 15 1 0.002344193 0.000201741 0.000478302 16 1 -0.000398314 -0.000143561 -0.000991647 ------------------------------------------------------------------- Cartesian Forces: Max 0.032975067 RMS 0.009561774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57120 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840924 -1.225437 -0.233956 2 6 0 -1.411579 0.029800 0.282294 3 1 0 -1.284028 -2.117121 0.187454 4 1 0 -0.843780 -1.286578 -1.313440 5 6 0 -1.115395 1.196854 -0.280183 6 1 0 -1.821572 0.009531 1.276589 7 1 0 -1.355873 2.131067 0.191721 8 1 0 -0.772514 1.265208 -1.292517 9 6 0 0.840002 -1.226043 0.233977 10 6 0 1.411635 0.028766 -0.282254 11 1 0 1.282471 -2.118053 -0.187412 12 1 0 0.842771 -1.287191 1.313459 13 6 0 1.116257 1.196074 0.280126 14 1 0 1.821746 0.008150 -1.276494 15 1 0 1.357479 2.130077 -0.191818 16 1 0 0.773348 1.264756 1.292422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472339 0.000000 3 H 1.081216 2.152797 0.000000 4 H 1.081218 2.145137 1.770961 0.000000 5 C 2.438229 1.328954 3.351052 2.703484 0.000000 6 H 2.183704 1.075699 2.449044 3.056833 2.081337 7 H 3.422352 2.103956 4.248798 3.769356 1.073908 8 H 2.707128 2.101110 3.727212 2.552866 1.071009 9 C 1.744843 2.578584 2.303843 2.287638 3.155688 10 C 2.578639 2.879106 3.477364 2.807200 2.783938 11 H 2.303853 3.477327 2.593732 2.545631 4.092307 12 H 2.287605 2.807109 2.545574 3.121707 3.541834 13 C 3.155717 2.783909 4.092337 3.541858 2.300916 14 H 3.114231 3.589523 4.038039 2.963565 3.321513 15 H 4.011761 3.507652 5.015984 4.216290 2.644583 16 H 3.337180 2.705436 4.109848 3.989352 2.458668 6 7 8 9 10 6 H 0.000000 7 H 2.427907 0.000000 8 H 3.045908 1.814657 0.000000 9 C 3.114107 4.011713 3.337173 0.000000 10 C 3.589428 3.507624 2.705536 1.472346 0.000000 11 H 4.037945 5.015937 4.109827 1.081217 2.152791 12 H 2.963372 4.216257 3.989360 1.081216 2.145145 13 C 3.321395 2.644514 2.458747 2.438257 1.328957 14 H 4.448820 4.093860 2.882817 2.183706 1.075699 15 H 4.093813 2.740325 2.548805 3.422371 2.103953 16 H 2.882613 2.548651 3.011909 2.707181 2.101115 11 12 13 14 15 11 H 0.000000 12 H 1.770956 0.000000 13 C 3.351068 2.703549 0.000000 14 H 2.449012 3.056821 2.081331 0.000000 15 H 4.248794 3.769417 1.073909 2.427887 0.000000 16 H 3.727267 2.552978 1.071003 3.045903 1.814650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5712492 3.9983418 2.4507226 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 231.5746425043 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) = -231.646992908 A.U. after 11 cycles Convg = 0.1855D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028251705 -0.002323133 0.005826556 2 6 0.000656751 0.002194239 0.001889881 3 1 0.000953073 0.000132444 -0.000065529 4 1 0.000654114 -0.000020086 0.000403741 5 6 -0.032016546 -0.000016339 -0.006891059 6 1 -0.000643546 -0.000189898 -0.000166083 7 1 -0.002968917 0.000218481 -0.000630325 8 1 0.000053549 0.000008783 0.000796585 9 6 -0.028248290 -0.002304098 -0.005825355 10 6 -0.000661261 0.002194446 -0.001894294 11 1 -0.000953123 0.000133037 0.000065811 12 1 -0.000652527 -0.000019304 -0.000402129 13 6 0.032018855 -0.000042595 0.006889967 14 1 0.000641285 -0.000190559 0.000165042 15 1 0.002968868 0.000216165 0.000630548 16 1 -0.000053989 0.000008415 -0.000793358 ------------------------------------------------------------------- Cartesian Forces: Max 0.032018855 RMS 0.008969137 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= -0.0013178129 Current lowest Hessian eigenvalue = 0.0009920266 Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88539 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820520 -1.226974 -0.229739 2 6 0 -1.411092 0.031162 0.283738 3 1 0 -1.274561 -2.116059 0.186938 4 1 0 -0.837213 -1.286412 -1.309755 5 6 0 -1.139823 1.197102 -0.285077 6 1 0 -1.828039 0.007336 1.275092 7 1 0 -1.385185 2.131053 0.184805 8 1 0 -0.772425 1.265351 -1.288446 9 6 0 0.819601 -1.227566 0.229761 10 6 0 1.411145 0.030127 -0.283702 11 1 0 1.273003 -2.116986 -0.186896 12 1 0 0.836223 -1.287017 1.309780 13 6 0 1.140687 1.196302 0.285021 14 1 0 1.828190 0.005950 -1.275005 15 1 0 1.386791 2.130040 -0.184897 16 1 0 0.773253 1.264895 1.288356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481668 0.000000 3 H 1.081779 2.153734 0.000000 4 H 1.081778 2.145823 1.766261 0.000000 5 C 2.445641 1.325350 3.349327 2.703586 0.000000 6 H 2.191605 1.075730 2.449332 3.055642 2.079257 7 H 3.430311 2.102379 4.248553 3.770019 1.073897 8 H 2.708294 2.098305 3.723283 2.552674 1.070696 9 C 1.703273 2.561894 2.275251 2.262434 3.159655 10 C 2.561942 2.878716 3.469962 2.800210 2.805222 11 H 2.275257 3.469928 2.574846 2.530549 4.100555 12 H 2.262416 2.800140 2.530513 3.108433 3.552348 13 C 3.159680 2.805196 4.100583 3.552361 2.350689 14 H 3.102958 3.594894 4.033270 2.962395 3.347821 15 H 4.017932 3.528888 5.024979 4.228905 2.695216 16 H 3.324776 2.702353 4.103354 3.981576 2.477932 6 7 8 9 10 6 H 0.000000 7 H 2.427965 0.000000 8 H 3.044446 1.815319 0.000000 9 C 3.102853 4.017887 3.324776 0.000000 10 C 3.594811 3.528859 2.702455 1.481675 0.000000 11 H 4.033188 5.024933 4.103339 1.081778 2.153729 12 H 2.962236 4.228880 3.981597 1.081782 2.145831 13 C 3.347717 2.695149 2.478016 2.445667 1.325352 14 H 4.457691 4.119816 2.889545 2.191606 1.075729 15 H 4.119777 2.796521 2.574436 3.430330 2.102377 16 H 2.889350 2.574278 3.004834 2.708345 2.098314 11 12 13 14 15 11 H 0.000000 12 H 1.766257 0.000000 13 C 3.349342 2.703647 0.000000 14 H 2.449301 3.055631 2.079250 0.000000 15 H 4.248550 3.770075 1.073897 2.427947 0.000000 16 H 3.723337 2.552779 1.070698 3.044447 1.815318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5679116 3.9794529 2.4422954 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 231.4835562291 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) = -231.652568983 A.U. after 11 cycles Convg = 0.1617D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023380956 -0.001135618 0.005013723 2 6 0.000602447 0.001137778 0.001737564 3 1 0.000922352 0.000037065 -0.000012927 4 1 0.000743072 0.000042825 0.000262734 5 6 -0.030099223 -0.000053899 -0.006367071 6 1 -0.000670741 -0.000324941 -0.000212203 7 1 -0.003400927 0.000139311 -0.000746045 8 1 -0.000281679 0.000163006 0.000586135 9 6 -0.023377246 -0.001119452 -0.005008500 10 6 -0.000606845 0.001136338 -0.001742867 11 1 -0.000921931 0.000037265 0.000012713 12 1 -0.000742418 0.000043645 -0.000264522 13 6 0.030097626 -0.000076739 0.006372485 14 1 0.000669300 -0.000325553 0.000211310 15 1 0.003400884 0.000136898 0.000746083 16 1 0.000284374 0.000162071 -0.000588612 ------------------------------------------------------------------- Cartesian Forces: Max 0.030099223 RMS 0.008007323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19953 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802483 -1.227737 -0.225988 2 6 0 -1.410706 0.031796 0.285184 3 1 0 -1.264721 -2.115154 0.186444 4 1 0 -0.829606 -1.285496 -1.306332 5 6 0 -1.165235 1.197335 -0.290122 6 1 0 -1.835458 0.003724 1.273156 7 1 0 -1.421747 2.130157 0.176299 8 1 0 -0.775845 1.266837 -1.284871 9 6 0 0.801567 -1.228316 0.226012 10 6 0 1.410755 0.030760 -0.285152 11 1 0 1.263168 -2.116075 -0.186400 12 1 0 0.828618 -1.286094 1.306356 13 6 0 1.166098 1.196516 0.290068 14 1 0 1.835595 0.002330 -1.273076 15 1 0 1.423350 2.129116 -0.176391 16 1 0 0.776697 1.266375 1.284780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489179 0.000000 3 H 1.082254 2.154172 0.000000 4 H 1.082227 2.146126 1.762395 0.000000 5 C 2.452891 1.322768 3.348074 2.703660 0.000000 6 H 2.197945 1.075775 2.448740 3.054109 2.077919 7 H 3.438135 2.101213 4.248227 3.770346 1.074013 8 H 2.710137 2.096055 3.720434 2.552989 1.070505 9 C 1.666517 2.546671 2.248909 2.238766 3.165199 10 C 2.546711 2.878529 3.462012 2.791874 2.827834 11 H 2.248916 3.461985 2.555237 2.514719 4.109329 12 H 2.238743 2.791809 2.514679 3.094486 3.562529 13 C 3.165221 2.827811 4.109353 3.562543 2.402443 14 H 3.093366 3.601043 4.028138 2.960219 3.376273 15 H 4.028058 3.555795 5.036984 4.244073 2.753528 16 H 3.316146 2.703352 4.099814 3.975691 2.501236 6 7 8 9 10 6 H 0.000000 7 H 2.428162 0.000000 8 H 3.043310 1.815910 0.000000 9 C 3.093273 4.028019 3.316140 0.000000 10 C 3.600966 3.555767 2.703432 1.489185 0.000000 11 H 4.028068 5.036944 4.099793 1.082255 2.154167 12 H 2.960074 4.244048 3.975703 1.082226 2.146132 13 C 3.376175 2.753465 2.501303 2.452916 1.322771 14 H 4.467654 4.151941 2.901506 2.197946 1.075775 15 H 4.151904 2.866874 2.609351 3.438153 2.101211 16 H 2.901341 2.609216 3.002248 2.710183 2.096058 11 12 13 14 15 11 H 0.000000 12 H 1.762391 0.000000 13 C 3.348090 2.703717 0.000000 14 H 2.448709 3.054097 2.077914 0.000000 15 H 4.248224 3.770398 1.074013 2.428145 0.000000 16 H 3.720483 2.553089 1.070497 3.043305 1.815902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5663049 3.9523836 2.4314624 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 231.3409220607 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) = -231.657545878 A.U. after 11 cycles Convg = 0.1701D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017614326 -0.000097179 0.003788659 2 6 0.000251172 0.000379274 0.001475508 3 1 0.000757633 -0.000017743 -0.000006739 4 1 0.000682724 0.000107337 0.000118239 5 6 -0.027661791 -0.000208807 -0.005595547 6 1 -0.000659069 -0.000416602 -0.000248931 7 1 -0.003594861 -0.000031393 -0.000818384 8 1 -0.000571842 0.000291790 0.000390300 9 6 -0.017610861 -0.000085419 -0.003787879 10 6 -0.000255078 0.000379825 -0.001478613 11 1 -0.000757884 -0.000017103 0.000007014 12 1 -0.000681326 0.000108062 -0.000116758 13 6 0.027664649 -0.000231932 0.005592276 14 1 0.000657206 -0.000417077 0.000248171 15 1 0.003594543 -0.000034124 0.000818639 16 1 0.000570459 0.000291093 -0.000385954 ------------------------------------------------------------------- Cartesian Forces: Max 0.027664649 RMS 0.006890318 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51356 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787741 -1.227703 -0.223057 2 6 0 -1.410747 0.031846 0.286547 3 1 0 -1.255821 -2.114296 0.185574 4 1 0 -0.822122 -1.283653 -1.303618 5 6 0 -1.191813 1.197387 -0.295219 6 1 0 -1.843762 -0.001225 1.270817 7 1 0 -1.465159 2.127960 0.166563 8 1 0 -0.783084 1.269741 -1.281878 9 6 0 0.786828 -1.228272 0.223084 10 6 0 1.410793 0.030810 -0.286518 11 1 0 1.254265 -2.115212 -0.185530 12 1 0 0.821154 -1.284243 1.303649 13 6 0 1.192677 1.196546 0.295165 14 1 0 1.843876 -0.002625 -1.270745 15 1 0 1.466759 2.126887 -0.166648 16 1 0 0.783920 1.269269 1.281792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494757 0.000000 3 H 1.082648 2.154095 0.000000 4 H 1.082555 2.146076 1.759476 0.000000 5 C 2.459582 1.320935 3.347014 2.703535 0.000000 6 H 2.202519 1.075817 2.447141 3.052226 2.077059 7 H 3.445457 2.100250 4.247461 3.770150 1.074210 8 H 2.712628 2.094350 3.718683 2.553785 1.070416 9 C 1.636553 2.534020 2.226849 2.218694 3.172929 10 C 2.534054 2.879147 3.454733 2.783561 2.852110 11 H 2.226851 3.454707 2.537371 2.500598 4.119301 12 H 2.218686 2.783517 2.500581 3.081914 3.573080 13 C 3.172947 2.852090 4.119324 3.573081 2.456491 14 H 3.086078 3.608174 4.023449 2.957982 3.406917 15 H 4.042181 3.588122 5.052142 4.261861 2.819309 16 H 3.312032 2.708928 4.100092 3.972547 2.528962 6 7 8 9 10 6 H 0.000000 7 H 2.428197 0.000000 8 H 3.042473 1.816520 0.000000 9 C 3.085999 4.042144 3.312039 0.000000 10 C 3.608108 3.588094 2.709019 1.494762 0.000000 11 H 4.023389 5.052103 4.100083 1.082647 2.154091 12 H 2.957869 4.261844 3.972576 1.082558 2.146082 13 C 3.406833 2.819249 2.529042 2.459605 1.320936 14 H 4.478639 4.189863 2.918897 2.202518 1.075816 15 H 4.189834 2.950792 2.653343 3.445474 2.100248 16 H 2.918730 2.653195 3.004647 2.712671 2.094361 11 12 13 14 15 11 H 0.000000 12 H 1.759474 0.000000 13 C 3.347029 2.703587 0.000000 14 H 2.447112 3.052214 2.077052 0.000000 15 H 4.247460 3.770197 1.074210 2.428181 0.000000 16 H 3.718732 2.553877 1.070422 3.042477 1.816523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669302 3.9149978 2.4175709 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 231.1186396322 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) = -231.661878225 A.U. after 11 cycles Convg = 0.1845D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012014944 0.000672686 0.002465165 2 6 -0.000413055 -0.000071171 0.001141664 3 1 0.000521479 -0.000032671 -0.000039950 4 1 0.000529322 0.000165652 -0.000019835 5 6 -0.025002313 -0.000391268 -0.004674367 6 1 -0.000619035 -0.000458169 -0.000263068 7 1 -0.003541189 -0.000255966 -0.000842880 8 1 -0.000797830 0.000378875 0.000216792 9 6 -0.012011334 0.000681092 -0.002460258 10 6 0.000409585 -0.000073090 -0.001146000 11 1 -0.000520980 -0.000032693 0.000039727 12 1 -0.000529172 0.000166205 0.000017711 13 6 0.024998476 -0.000409827 0.004681661 14 1 0.000618280 -0.000458739 0.000262370 15 1 0.003540768 -0.000258474 0.000842920 16 1 0.000802055 0.000377558 -0.000221653 ------------------------------------------------------------------- Cartesian Forces: Max 0.025002313 RMS 0.005826577 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 = 2.82745 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776775 -1.226923 -0.221178 2 6 0 -1.411657 0.031484 0.287721 3 1 0 -1.248964 -2.113374 0.183946 4 1 0 -0.815763 -1.280762 -1.301967 5 6 0 -1.219392 1.197124 -0.300192 6 1 0 -1.852723 -0.007254 1.268225 7 1 0 -1.513662 2.124185 0.156274 8 1 0 -0.794262 1.273980 -1.279523 9 6 0 0.775866 -1.227484 0.221207 10 6 0 1.411699 0.030446 -0.287697 11 1 0 1.247416 -2.114285 -0.183900 12 1 0 0.814792 -1.281345 1.301994 13 6 0 1.220254 1.196262 0.300142 14 1 0 1.852825 -0.008663 -1.268159 15 1 0 1.515252 2.123074 -0.156362 16 1 0 0.795143 1.273497 1.279435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498546 0.000000 3 H 1.082998 2.153522 0.000000 4 H 1.082831 2.145737 1.757510 0.000000 5 C 2.465391 1.319592 3.345842 2.703032 0.000000 6 H 2.205352 1.075838 2.444571 3.050081 2.076431 7 H 3.451868 2.099305 4.245909 3.769243 1.074430 8 H 2.715679 2.093138 3.717884 2.554930 1.070388 9 C 1.614435 2.524814 2.210459 2.203674 3.183023 10 C 2.524841 2.881397 3.449281 2.776616 2.878182 11 H 2.210464 3.449264 2.523336 2.490289 4.130871 12 H 2.203656 2.776571 2.490260 3.072347 3.584371 13 C 3.183037 2.878162 4.130888 3.584378 2.512425 14 H 3.081416 3.616520 4.019890 2.956474 3.439390 15 H 4.059566 3.624742 5.069931 4.281605 2.890736 16 H 3.312833 2.719569 4.104798 3.972768 2.561134 6 7 8 9 10 6 H 0.000000 7 H 2.427845 0.000000 8 H 3.041861 1.817113 0.000000 9 C 3.081346 4.059537 3.312826 0.000000 10 C 3.616457 3.624719 2.719625 1.498551 0.000000 11 H 4.019839 5.069901 4.104775 1.082999 2.153517 12 H 2.956364 4.281589 3.972778 1.082828 2.145742 13 C 3.439306 2.890681 2.561183 2.465412 1.319596 14 H 4.490471 4.232173 2.941492 2.205352 1.075838 15 H 4.232139 3.045006 2.704868 3.451883 2.099301 16 H 2.941368 2.704762 3.012387 2.715719 2.093136 11 12 13 14 15 11 H 0.000000 12 H 1.757507 0.000000 13 C 3.345857 2.703081 0.000000 14 H 2.444542 3.050068 2.076429 0.000000 15 H 4.245906 3.769286 1.074430 2.427829 0.000000 16 H 3.717926 2.555018 1.070374 3.041852 1.817100 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5701166 3.8667704 2.4004023 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 230.7997833394 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) = -231.665620027 A.U. after 11 cycles Convg = 0.1811D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007519576 0.001132992 0.001317789 2 6 -0.001267034 -0.000337471 0.000809495 3 1 0.000314642 -0.000007883 -0.000098492 4 1 0.000373904 0.000209995 -0.000095267 5 6 -0.022338739 -0.000462686 -0.003715900 6 1 -0.000567698 -0.000451508 -0.000245866 7 1 -0.003288757 -0.000481330 -0.000819510 8 1 -0.000941569 0.000406454 0.000052239 9 6 -0.007516506 0.001137626 -0.001319054 10 6 0.001264351 -0.000336980 -0.000810591 11 1 -0.000315169 -0.000007297 0.000098994 12 1 -0.000372460 0.000210485 0.000097727 13 6 0.022344910 -0.000482702 0.003706378 14 1 0.000565772 -0.000451616 0.000245419 15 1 0.003287990 -0.000483838 0.000819771 16 1 0.000936787 0.000405759 -0.000043132 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344910 RMS 0.004952810 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 = 0.31384 NET REACTION COORDINATE UP TO THIS POINT = 3.14129 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769225 -1.225503 -0.220317 2 6 0 -1.413816 0.030826 0.288640 3 1 0 -1.244249 -2.112344 0.181369 4 1 0 -0.810662 -1.276838 -1.301343 5 6 0 -1.247536 1.196536 -0.304866 6 1 0 -1.862111 -0.014000 1.265596 7 1 0 -1.564801 2.118848 0.146125 8 1 0 -0.809079 1.279172 -1.277857 9 6 0 0.768319 -1.226060 0.220348 10 6 0 1.413856 0.029786 -0.288617 11 1 0 1.242693 -2.113253 -0.181323 12 1 0 0.809720 -1.277414 1.301380 13 6 0 1.248402 1.195651 0.304813 14 1 0 1.862190 -0.015412 -1.265537 15 1 0 1.566390 2.117702 -0.146200 16 1 0 0.809905 1.278669 1.277779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500966 0.000000 3 H 1.083276 2.152541 0.000000 4 H 1.083037 2.145186 1.756275 0.000000 5 C 2.470264 1.318628 3.344417 2.702111 0.000000 6 H 2.206825 1.075834 2.441382 3.047864 2.075921 7 H 3.457153 2.098319 4.243463 3.767568 1.074573 8 H 2.719076 2.092365 3.717673 2.556118 1.070414 9 C 1.599446 2.519154 2.199420 2.193468 3.195073 10 C 2.519178 2.885994 3.446031 2.771527 2.905956 11 H 2.199417 3.446009 2.513250 2.484009 4.143816 12 H 2.193473 2.771506 2.484012 3.065909 3.596214 13 C 3.195085 2.905940 4.143836 3.596204 2.569322 14 H 3.079147 3.626268 4.017539 2.955776 3.473054 15 H 4.078922 3.664119 5.089231 4.302049 2.965114 16 H 3.317954 2.735040 4.113469 3.976018 2.597032 6 7 8 9 10 6 H 0.000000 7 H 2.427066 0.000000 8 H 3.041434 1.817662 0.000000 9 C 3.079089 4.078892 3.317979 0.000000 10 C 3.626218 3.664093 2.735142 1.500970 0.000000 11 H 4.017492 5.089197 4.113478 1.083274 2.152539 12 H 2.955702 4.302041 3.976067 1.083042 2.145190 13 C 3.472989 2.965061 2.597124 2.470282 1.318626 14 H 4.503004 4.276928 2.968463 2.206824 1.075834 15 H 4.276907 3.144807 2.761636 3.457169 2.098319 16 H 2.968301 2.761480 3.025291 2.719109 2.092382 11 12 13 14 15 11 H 0.000000 12 H 1.756274 0.000000 13 C 3.344429 2.702154 0.000000 14 H 2.441359 3.047852 2.075911 0.000000 15 H 4.243465 3.767605 1.074573 2.427053 0.000000 16 H 3.717717 2.556192 1.070436 3.041447 1.817680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5758251 3.8094464 2.3803819 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 230.3903348653 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) = -231.668870457 A.U. after 10 cycles Convg = 0.9533D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004529288 0.001373475 0.000503765 2 6 -0.002093272 -0.000465102 0.000494031 3 1 0.000174368 0.000015928 -0.000157342 4 1 0.000252707 0.000233855 -0.000134322 5 6 -0.019829373 -0.000486411 -0.002815062 6 1 -0.000519412 -0.000414482 -0.000201658 7 1 -0.002925859 -0.000630172 -0.000744893 8 1 -0.001006341 0.000382041 -0.000093504 9 6 -0.004526389 0.001377112 -0.000497678 10 6 0.002091061 -0.000469520 -0.000498845 11 1 -0.000173149 0.000015334 0.000156918 12 1 -0.000253481 0.000234116 0.000130574 13 6 0.019817729 -0.000498745 0.002833393 14 1 0.000519921 -0.000415416 0.000201042 15 1 0.002925102 -0.000632253 0.000744942 16 1 0.001017101 0.000380239 0.000078639 ------------------------------------------------------------------- Cartesian Forces: Max 0.019829373 RMS 0.004281939 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764049 -1.223562 -0.220279 2 6 0 -1.417398 0.029972 0.289266 3 1 0 -1.241124 -2.111245 0.177754 4 1 0 -0.806552 -1.271995 -1.301601 5 6 0 -1.275894 1.195645 -0.309091 6 1 0 -1.871795 -0.021173 1.263084 7 1 0 -1.616412 2.112223 0.136664 8 1 0 -0.826956 1.284830 -1.276822 9 6 0 0.763148 -1.224114 0.220312 10 6 0 1.417433 0.028928 -0.289250 11 1 0 1.239586 -2.112153 -0.177702 12 1 0 0.805588 -1.272567 1.301627 13 6 0 1.276752 1.194739 0.309046 14 1 0 1.871869 -0.022600 -1.263031 15 1 0 1.617978 2.111033 -0.136754 16 1 0 0.827911 1.284317 1.276735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502614 0.000000 3 H 1.083519 2.151352 0.000000 4 H 1.083240 2.144553 1.755473 0.000000 5 C 2.474355 1.317896 3.342716 2.700853 0.000000 6 H 2.207534 1.075831 2.438050 3.045802 2.075446 7 H 3.461415 2.097300 4.240308 3.765291 1.074600 8 H 2.722548 2.091871 3.717614 2.557027 1.070515 9 C 1.589481 2.516399 2.192240 2.186885 3.208301 10 C 2.516416 2.893259 3.444758 2.768278 2.935240 11 H 2.192250 3.444753 2.506047 2.481067 4.157695 12 H 2.186861 2.768239 2.481029 3.061992 3.608192 13 C 3.208306 2.935220 4.157700 3.608201 2.626422 14 H 3.078588 3.637536 4.016096 2.955742 3.507497 15 H 4.098847 3.704837 5.108915 4.322047 3.040087 16 H 3.326386 2.754975 4.125350 3.981711 2.636039 6 7 8 9 10 6 H 0.000000 7 H 2.425988 0.000000 8 H 3.041127 1.818175 0.000000 9 C 3.078533 4.098835 3.326355 0.000000 10 C 3.637481 3.704827 2.754972 1.502617 0.000000 11 H 4.016062 5.108904 4.125306 1.083522 2.151348 12 H 2.955648 4.322040 3.981693 1.083233 2.144559 13 C 3.507417 3.040048 2.636034 2.474372 1.317902 14 H 4.516224 4.322583 2.998870 2.207533 1.075833 15 H 4.322541 3.245926 2.821358 3.461422 2.097293 16 H 2.998817 2.821331 3.042899 2.722582 2.091853 11 12 13 14 15 11 H 0.000000 12 H 1.755470 0.000000 13 C 3.342729 2.700891 0.000000 14 H 2.438022 3.045791 2.075453 0.000000 15 H 4.240302 3.765324 1.074601 2.425974 0.000000 16 H 3.717644 2.557103 1.070469 3.041100 1.818135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5838854 3.7458996 2.3582998 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 229.9141298347 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) = -231.671719252 A.U. after 10 cycles Convg = 0.8814D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002707942 0.001493375 -0.000047961 2 6 -0.002708388 -0.000583619 0.000258129 3 1 0.000115392 0.000037176 -0.000204872 4 1 0.000196675 0.000243216 -0.000118934 5 6 -0.017522727 -0.000461295 -0.002084341 6 1 -0.000474780 -0.000368945 -0.000152173 7 1 -0.002540936 -0.000678276 -0.000631855 8 1 -0.001013153 0.000326967 -0.000194888 9 6 -0.002704669 0.001493495 0.000041957 10 6 0.002706626 -0.000581281 -0.000255058 11 1 -0.000117249 0.000038509 0.000206010 12 1 -0.000194327 0.000243697 0.000124644 13 6 0.017543906 -0.000482325 0.002051348 14 1 0.000471268 -0.000367973 0.000152169 15 1 0.002539955 -0.000680090 0.000631954 16 1 0.000994465 0.000327368 0.000223872 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543906 RMS 0.003754075 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 3.76933 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760480 -1.221148 -0.220911 2 6 0 -1.422325 0.028904 0.289641 3 1 0 -1.238668 -2.110170 0.173138 4 1 0 -0.802669 -1.266328 -1.302458 5 6 0 -1.304262 1.194532 -0.312847 6 1 0 -1.881720 -0.028668 1.260769 7 1 0 -1.667387 2.104668 0.128115 8 1 0 -0.847348 1.290536 -1.276362 9 6 0 0.759582 -1.221700 0.220944 10 6 0 1.422363 0.027857 -0.289620 11 1 0 1.237103 -2.111078 -0.173092 12 1 0 0.801765 -1.266894 1.302505 13 6 0 1.305132 1.193600 0.312790 14 1 0 1.881762 -0.030083 -1.260720 15 1 0 1.668967 2.103451 -0.128170 16 1 0 0.848073 1.289988 1.276297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503773 0.000000 3 H 1.083651 2.150103 0.000000 4 H 1.083312 2.143917 1.754864 0.000000 5 C 2.477835 1.317430 3.340890 2.699400 0.000000 6 H 2.207841 1.075847 2.434976 3.044057 2.075077 7 H 3.464874 2.096412 4.236825 3.762697 1.074548 8 H 2.725818 2.091574 3.717390 2.557388 1.070676 9 C 1.582980 2.515839 2.187389 2.182516 3.222199 10 C 2.515857 2.903066 3.444763 2.766138 2.965831 11 H 2.187373 3.444736 2.499864 2.479867 4.171946 12 H 2.182543 2.766145 2.479910 3.059418 3.619852 13 C 3.222204 2.965818 4.171968 3.619820 2.683349 14 H 3.079169 3.650218 4.014947 2.955708 3.542442 15 H 4.118710 3.746252 5.128327 4.340892 3.114535 16 H 3.336896 2.778225 4.139146 3.988693 2.677133 6 7 8 9 10 6 H 0.000000 7 H 2.424864 0.000000 8 H 3.040930 1.818744 0.000000 9 C 3.079130 4.118679 3.336986 0.000000 10 C 3.650187 3.746225 2.778417 1.503777 0.000000 11 H 4.014903 5.128285 4.139217 1.083644 2.150103 12 H 2.955679 4.340891 3.988806 1.083325 2.143918 13 C 3.542405 3.114486 2.677307 2.477848 1.317420 14 H 4.530089 4.368351 3.031884 2.207842 1.075844 15 H 4.368348 3.346184 2.882883 3.464894 2.096418 16 H 3.031645 2.882633 3.064395 2.725834 2.091621 11 12 13 14 15 11 H 0.000000 12 H 1.754865 0.000000 13 C 3.340899 2.699434 0.000000 14 H 2.434966 3.044046 2.075051 0.000000 15 H 4.236836 3.762724 1.074547 2.424855 0.000000 16 H 3.717435 2.557435 1.070766 3.040979 1.818823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5940192 3.6785585 2.3348403 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 229.3928104843 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) = -231.674228285 A.U. after 10 cycles Convg = 0.8159D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001809170 0.001587173 -0.000338362 2 6 -0.003085434 -0.000596824 0.000044163 3 1 0.000059573 0.000016600 -0.000230661 4 1 0.000149008 0.000242652 -0.000156686 5 6 -0.015464565 -0.000529860 -0.001476736 6 1 -0.000424026 -0.000328080 -0.000112666 7 1 -0.002164036 -0.000656335 -0.000505343 8 1 -0.000979974 0.000273023 -0.000253044 9 6 -0.001808677 0.001591593 0.000350797 10 6 0.003084705 -0.000608590 -0.000055298 11 1 -0.000055664 0.000014298 0.000229097 12 1 -0.000151913 0.000242452 0.000147351 13 6 0.015420693 -0.000527470 0.001544443 14 1 0.000428543 -0.000331238 0.000111702 15 1 0.002163089 -0.000658299 0.000505724 16 1 0.001019507 0.000268905 0.000195517 ------------------------------------------------------------------- Cartesian Forces: Max 0.015464565 RMS 0.003315339 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 = 4.08354 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757552 -1.218325 -0.222080 2 6 0 -1.428442 0.027709 0.289754 3 1 0 -1.236807 -2.109139 0.167333 4 1 0 -0.799004 -1.259835 -1.304009 5 6 0 -1.332591 1.193153 -0.316052 6 1 0 -1.891681 -0.036479 1.258671 7 1 0 -1.716713 2.096441 0.120857 8 1 0 -0.869734 1.296193 -1.276250 9 6 0 0.756659 -1.218871 0.222114 10 6 0 1.428467 0.026654 -0.289753 11 1 0 1.235299 -2.110044 -0.167266 12 1 0 0.798020 -1.260392 1.304025 13 6 0 1.333432 1.192207 0.316024 14 1 0 1.891732 -0.037942 -1.258637 15 1 0 1.718218 2.095167 -0.120978 16 1 0 0.870974 1.295651 1.276157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504880 0.000000 3 H 1.083917 2.148913 0.000000 4 H 1.083519 2.143371 1.754376 0.000000 5 C 2.480872 1.316984 3.338857 2.697763 0.000000 6 H 2.208082 1.075877 2.432241 3.042675 2.074687 7 H 3.467746 2.095538 4.233128 3.759923 1.074415 8 H 2.728857 2.091309 3.716848 2.557158 1.070903 9 C 1.578020 2.516585 2.183915 2.179638 3.236116 10 C 2.516591 2.915091 3.445899 2.765031 2.997474 11 H 2.183947 3.445920 2.494647 2.480611 4.186562 12 H 2.179580 2.764974 2.480516 3.058157 3.630982 13 C 3.236114 2.997448 4.186540 3.631019 2.739927 14 H 3.080010 3.664065 4.013851 2.955527 3.577753 15 H 4.137498 3.787421 5.146988 4.357983 3.187337 16 H 3.349162 2.804992 4.155096 3.997073 2.720539 6 7 8 9 10 6 H 0.000000 7 H 2.423753 0.000000 8 H 3.040758 1.819251 0.000000 9 C 3.079968 4.137525 3.349000 0.000000 10 C 3.664012 3.787450 2.804752 1.504880 0.000000 11 H 4.013847 5.147029 4.154932 1.083929 2.148905 12 H 2.955420 4.357992 3.996917 1.083497 2.143380 13 C 3.577654 3.187337 2.720311 2.480883 1.317008 14 H 4.544343 4.413555 3.066908 2.208077 1.075883 15 H 4.413470 3.443435 2.944573 3.467730 2.095516 16 H 3.067105 2.944844 3.089473 2.728900 2.091226 11 12 13 14 15 11 H 0.000000 12 H 1.754371 0.000000 13 C 3.338871 2.697787 0.000000 14 H 2.432200 3.042667 2.074734 0.000000 15 H 4.233102 3.759944 1.074415 2.423743 0.000000 16 H 3.716848 2.557236 1.070712 3.040657 1.819075 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062158 3.6095809 2.3107009 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 228.8517802307 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) = -231.676441182 A.U. after 10 cycles Convg = 0.7589D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068895 0.001602612 -0.000611765 2 6 -0.003166528 -0.000772122 -0.000041566 3 1 0.000108877 0.000063069 -0.000264487 4 1 0.000185231 0.000244326 -0.000090825 5 6 -0.013571956 -0.000479321 -0.001090815 6 1 -0.000370105 -0.000292547 -0.000081333 7 1 -0.001860518 -0.000574876 -0.000376679 8 1 -0.000931571 0.000215491 -0.000267648 9 6 -0.001062177 0.001596632 0.000592681 10 6 0.003162911 -0.000754768 0.000061708 11 1 -0.000116155 0.000067600 0.000267824 12 1 -0.000179366 0.000245484 0.000106781 13 6 0.013663110 -0.000523760 0.000949884 14 1 0.000358825 -0.000285959 0.000082343 15 1 0.001861306 -0.000573482 0.000375136 16 1 0.000849221 0.000221622 0.000388761 ------------------------------------------------------------------- Cartesian Forces: Max 0.013663110 RMS 0.002934686 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39781 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755671 -1.215008 -0.223856 2 6 0 -1.435395 0.026169 0.289721 3 1 0 -1.234197 -2.108219 0.160631 4 1 0 -0.794345 -1.252520 -1.305861 5 6 0 -1.360756 1.191668 -0.318895 6 1 0 -1.901436 -0.044644 1.256864 7 1 0 -1.764910 2.087798 0.114532 8 1 0 -0.893877 1.301536 -1.276637 9 6 0 0.754782 -1.215560 0.223894 10 6 0 1.435441 0.025115 -0.289679 11 1 0 1.232582 -2.109126 -0.160604 12 1 0 0.793531 -1.253086 1.305935 13 6 0 1.361653 1.190680 0.318802 14 1 0 1.901443 -0.046017 -1.256804 15 1 0 1.766553 2.086535 -0.114508 16 1 0 0.894014 1.300916 1.276604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505426 0.000000 3 H 1.083810 2.147733 0.000000 4 H 1.083346 2.142867 1.753936 0.000000 5 C 2.483395 1.316955 3.336946 2.696105 0.000000 6 H 2.207955 1.075906 2.430077 3.041740 2.074564 7 H 3.470100 2.095133 4.229697 3.757291 1.074359 8 H 2.731381 2.091239 3.715909 2.556162 1.071129 9 C 1.575419 2.518551 2.181026 2.177455 3.250364 10 C 2.518573 2.928721 3.446862 2.763499 3.029921 11 H 2.180962 3.446792 2.487607 2.480689 4.200678 12 H 2.177553 2.763566 2.480857 3.056605 3.641133 13 C 3.250365 3.029919 4.200736 3.641028 2.796099 14 H 3.081197 3.678511 4.011738 2.953867 3.612961 15 H 4.156171 3.828966 5.164897 4.373421 3.259237 16 H 3.361950 2.832854 4.170956 4.004961 2.764333 6 7 8 9 10 6 H 0.000000 7 H 2.422988 0.000000 8 H 3.040724 1.819961 0.000000 9 C 3.081163 4.156077 3.362356 0.000000 10 C 3.678507 3.828876 2.833559 1.505433 0.000000 11 H 4.011654 5.164767 4.171327 1.083785 2.147742 12 H 2.953911 4.373393 4.005386 1.083385 2.142856 13 C 3.612995 3.259132 2.764983 2.483403 1.316903 14 H 4.558555 4.458237 3.103241 2.207970 1.075895 15 H 4.458333 3.538883 3.007433 3.470163 2.095179 16 H 3.102492 3.006571 3.116984 2.731343 2.091423 11 12 13 14 15 11 H 0.000000 12 H 1.753940 0.000000 13 C 3.336946 2.696143 0.000000 14 H 2.430113 3.041730 2.074446 0.000000 15 H 4.229755 3.757327 1.074364 2.422977 0.000000 16 H 3.715989 2.556146 1.071552 3.040937 1.820361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201516 3.5398228 2.2861407 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 228.2950101613 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) = -231.678391208 A.U. after 10 cycles Convg = 0.6935D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001289292 0.001681642 -0.000570403 2 6 -0.003183952 -0.000513211 -0.000279325 3 1 -0.000042721 -0.000047082 -0.000259057 4 1 0.000097286 0.000238409 -0.000252932 5 6 -0.011973383 -0.000744109 -0.000611629 6 1 -0.000313345 -0.000262998 -0.000051604 7 1 -0.001527446 -0.000533494 -0.000277742 8 1 -0.000871521 0.000188345 -0.000275853 9 6 -0.001299014 0.001697654 0.000605852 10 6 0.003190243 -0.000561077 0.000228696 11 1 0.000057913 -0.000056199 0.000253013 12 1 -0.000107069 0.000236689 0.000224191 13 6 0.011771748 -0.000672944 0.000925374 14 1 0.000335331 -0.000279868 0.000049277 15 1 0.001521477 -0.000543195 0.000283367 16 1 0.001055160 0.000171438 0.000008774 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973383 RMS 0.002594468 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 = 4.71206 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752459 -1.211444 -0.225977 2 6 0 -1.443124 0.024760 0.289359 3 1 0 -1.233400 -2.107249 0.151855 4 1 0 -0.790248 -1.244097 -1.308820 5 6 0 -1.388855 1.189733 -0.320921 6 1 0 -1.910842 -0.053226 1.255222 7 1 0 -1.810087 2.078617 0.110417 8 1 0 -0.919552 1.307160 -1.276791 9 6 0 0.751573 -1.211970 0.226011 10 6 0 1.443110 0.023687 -0.289430 11 1 0 1.232006 -2.108150 -0.151726 12 1 0 0.789136 -1.244603 1.308791 13 6 0 1.389634 1.188768 0.320989 14 1 0 1.910840 -0.054833 -1.255270 15 1 0 1.811346 2.077224 -0.110704 16 1 0 0.922232 1.306623 1.276665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506913 0.000000 3 H 1.084679 2.146707 0.000000 4 H 1.083994 2.142526 1.753564 0.000000 5 C 2.485893 1.316263 3.334332 2.694031 0.000000 6 H 2.208454 1.075981 2.428035 3.041088 2.074041 7 H 3.472209 2.094041 4.225607 3.754295 1.074059 8 H 2.734135 2.090814 3.714528 2.554733 1.071318 9 C 1.570480 2.519962 2.178794 2.175764 3.263242 10 C 2.519941 2.943695 3.449540 2.763027 3.062790 11 H 2.178921 3.449663 2.484027 2.484947 4.215871 12 H 2.175575 2.762880 2.484615 3.057178 3.650425 13 C 3.263243 3.062749 4.215761 3.650616 2.851675 14 H 3.080643 3.693411 4.009821 2.951795 3.648279 15 H 4.171537 3.868363 5.181624 4.385766 3.327630 16 H 3.376860 2.865808 4.191237 4.015407 2.811952 6 7 8 9 10 6 H 0.000000 7 H 2.421876 0.000000 8 H 3.040460 1.820040 0.000000 9 C 3.080653 4.171741 3.375958 0.000000 10 C 3.693354 3.868579 2.864325 1.506901 0.000000 11 H 4.009951 5.181897 4.190383 1.084730 2.146685 12 H 2.951632 4.385869 4.014517 1.083923 2.142558 13 C 3.648080 3.327819 2.810562 2.485898 1.316391 14 H 4.572508 4.501334 3.141116 2.208407 1.076004 15 H 4.501029 3.628178 3.067664 3.472073 2.093933 16 H 3.142604 3.069475 3.148382 2.734284 2.090429 11 12 13 14 15 11 H 0.000000 12 H 1.753556 0.000000 13 C 3.334363 2.694002 0.000000 14 H 2.427908 3.041083 2.074318 0.000000 15 H 4.225479 3.754253 1.074036 2.421900 0.000000 16 H 3.714422 2.554897 1.070360 3.040001 1.819105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363929 3.4718230 2.2621361 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 227.7673567769 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) = -231.680106172 A.U. after 10 cycles Convg = 0.6713D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319675 0.001460940 -0.001101136 2 6 -0.002728945 -0.001257671 -0.000035825 3 1 0.000350598 0.000276501 -0.000351766 4 1 0.000329070 0.000250802 0.000099266 5 6 -0.010406701 -0.000266250 -0.000623890 6 1 -0.000239838 -0.000230555 -0.000045680 7 1 -0.001434891 -0.000349777 -0.000153366 8 1 -0.000760067 0.000120251 -0.000310324 9 6 0.000349363 0.001424408 0.001039905 10 6 0.002706305 -0.001147914 0.000155991 11 1 -0.000381427 0.000295616 0.000364219 12 1 -0.000310629 0.000255177 -0.000047464 13 6 0.010858408 -0.000475950 -0.000091087 14 1 0.000190926 -0.000189212 0.000048968 15 1 0.001452170 -0.000324789 0.000135958 16 1 0.000345333 0.000158422 0.000916231 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858408 RMS 0.002321134 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753514 -1.211224 -0.226077 2 6 0 -1.443033 0.024457 0.289392 3 1 0 -1.231840 -2.107109 0.152368 4 1 0 -0.789213 -1.244264 -1.308383 5 6 0 -1.388790 1.189864 -0.321127 6 1 0 -1.910318 -0.053021 1.255415 7 1 0 -1.810720 2.078517 0.109952 8 1 0 -0.919804 1.306668 -1.277564 9 6 0 0.752632 -1.211771 0.226110 10 6 0 1.443051 0.023408 -0.289362 11 1 0 1.230257 -2.108013 -0.152302 12 1 0 0.788341 -1.244791 1.308449 13 6 0 1.389717 1.188844 0.321043 14 1 0 1.910213 -0.054368 -1.255400 15 1 0 1.812277 2.077210 -0.110037 16 1 0 0.920044 1.306096 1.277759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506005 0.000000 3 H 1.083802 2.146381 0.000000 4 H 1.083399 2.142432 1.753343 0.000000 5 C 2.485525 1.316757 3.334496 2.694280 0.000000 6 H 2.207815 1.075899 2.428235 3.041216 2.074184 7 H 3.471742 2.094410 4.225679 3.754467 1.074038 8 H 2.733690 2.091216 3.714290 2.554459 1.071617 9 C 1.572561 2.520557 2.178348 2.175549 3.263894 10 C 2.520559 2.943541 3.448082 2.761956 3.062834 11 H 2.178306 3.448043 2.480876 2.482105 4.214724 12 H 2.175594 2.761973 2.482186 3.055566 3.650063 13 C 3.263909 3.062886 4.214774 3.650038 2.851751 14 H 3.081114 3.692811 4.008498 2.950519 3.647519 15 H 4.172595 3.869157 5.181122 4.385884 3.328479 16 H 3.376273 2.864193 4.188924 4.014228 2.810811 6 7 8 9 10 6 H 0.000000 7 H 2.421871 0.000000 8 H 3.040700 1.820627 0.000000 9 C 3.081148 4.172560 3.376480 0.000000 10 C 3.692866 3.869102 2.864679 1.506007 0.000000 11 H 4.008475 5.181057 4.189155 1.083776 2.146398 12 H 2.950574 4.385873 4.014370 1.083431 2.142422 13 C 3.647672 3.328494 2.811283 2.485527 1.316693 14 H 4.571723 4.500969 3.140367 2.207815 1.075880 15 H 4.501117 3.629670 3.069385 3.471777 2.094418 16 H 3.139848 3.068791 3.148765 2.733797 2.091577 11 12 13 14 15 11 H 0.000000 12 H 1.753350 0.000000 13 C 3.334479 2.694291 0.000000 14 H 2.428297 3.041221 2.074045 0.000000 15 H 4.225710 3.754495 1.074048 2.421791 0.000000 16 H 3.714492 2.554469 1.072216 3.041084 1.821174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6365772 3.4711892 2.2620281 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 227.7600587438 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) = -231.680109162 A.U. after 9 cycles Convg = 0.4490D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001087147 0.001662183 -0.000787390 2 6 -0.002926993 -0.000477269 -0.000321575 3 1 -0.000091086 -0.000137236 -0.000234290 4 1 0.000083253 0.000254526 -0.000278830 5 6 -0.010397660 -0.000868060 -0.000594208 6 1 -0.000280034 -0.000258834 0.000002543 7 1 -0.001344657 -0.000322892 -0.000143240 8 1 -0.000869709 0.000152626 -0.000101947 9 6 -0.001101515 0.001681805 0.000819685 10 6 0.002930446 -0.000542377 0.000279793 11 1 0.000104586 -0.000146967 0.000227031 12 1 -0.000086717 0.000252895 0.000255354 13 6 0.010143356 -0.000756087 0.001014785 14 1 0.000301553 -0.000275013 -0.000011543 15 1 0.001340434 -0.000332305 0.000158238 16 1 0.001107595 0.000113005 -0.000284405 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397660 RMS 0.002271123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048403 Magnitude of corrector gradient = 0.0157933506 Magnitude of analytic gradient = 0.0157348000 Magnitude of difference = 0.0018657451 Angle between gradients (degrees)= 6.7818 Pt 16 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 5.02606 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749925 -1.207489 -0.228560 2 6 0 -1.450886 0.022959 0.288905 3 1 0 -1.231691 -2.106103 0.142296 4 1 0 -0.784924 -1.235123 -1.311851 5 6 0 -1.416727 1.187804 -0.322881 6 1 0 -1.919199 -0.061825 1.254028 7 1 0 -1.854649 2.069349 0.106784 8 1 0 -0.947038 1.312075 -1.278002 9 6 0 0.749060 -1.207988 0.228605 10 6 0 1.450788 0.021899 -0.289060 11 1 0 1.230340 -2.106996 -0.142046 12 1 0 0.783792 -1.235501 1.311878 13 6 0 1.417527 1.186812 0.322998 14 1 0 1.918762 -0.063449 -1.254314 15 1 0 1.855574 2.067945 -0.107288 16 1 0 0.950963 1.311425 1.278430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507686 0.000000 3 H 1.084960 2.145330 0.000000 4 H 1.084209 2.142124 1.752926 0.000000 5 C 2.488162 1.316174 3.331734 2.692176 0.000000 6 H 2.208577 1.076089 2.426455 3.040879 2.073812 7 H 3.474267 2.093778 4.221816 3.751849 1.074015 8 H 2.736491 2.090665 3.712440 2.552576 1.071591 9 C 1.567149 2.521632 2.176565 2.174131 3.276369 10 C 2.521546 2.958675 3.451109 2.761270 3.095662 11 H 2.176706 3.451289 2.478396 2.487949 4.230292 12 H 2.173942 2.761156 2.487578 3.056930 3.658843 13 C 3.276392 3.095725 4.230166 3.659139 2.906916 14 H 3.079431 3.707226 4.006034 2.947210 3.682213 15 H 4.187100 3.907892 5.197709 4.396983 3.395450 16 H 3.392486 2.899686 4.211208 4.025886 2.861020 6 7 8 9 10 6 H 0.000000 7 H 2.421206 0.000000 8 H 3.040374 1.820673 0.000000 9 C 3.079738 4.187490 3.390771 0.000000 10 C 3.707418 3.908281 2.896918 1.507655 0.000000 11 H 4.006413 5.198165 4.209681 1.085001 2.145321 12 H 2.947376 4.397233 4.024102 1.084179 2.142181 13 C 3.682344 3.395991 2.858332 2.488138 1.316338 14 H 4.584946 4.543131 3.178905 2.208444 1.076104 15 H 4.542908 3.716394 3.129944 3.474038 2.093609 16 H 3.181861 3.133474 3.183984 2.736848 2.090389 11 12 13 14 15 11 H 0.000000 12 H 1.752941 0.000000 13 C 3.331738 2.692045 0.000000 14 H 2.426345 3.040922 2.074200 0.000000 15 H 4.221642 3.751734 1.073977 2.421261 0.000000 16 H 3.712331 2.552625 1.070542 3.040017 1.819576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536311 3.4049459 2.2384217 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 227.2405204068 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) = -231.681612759 A.U. after 10 cycles Convg = 0.6562D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001076246 0.001365521 -0.001412859 2 6 -0.002430437 -0.001175801 -0.000024065 3 1 0.000475123 0.000314126 -0.000341649 4 1 0.000417040 0.000274169 0.000174808 5 6 -0.009152449 -0.000342570 -0.000448047 6 1 -0.000141934 -0.000223127 -0.000055909 7 1 -0.001218245 -0.000326071 -0.000098115 8 1 -0.000665747 0.000118157 -0.000266643 9 6 0.001114033 0.001322650 0.001396980 10 6 0.002378243 -0.001039959 0.000196226 11 1 -0.000504353 0.000326781 0.000348966 12 1 -0.000397447 0.000279286 -0.000149231 13 6 0.009715010 -0.000602856 -0.000349651 14 1 0.000077379 -0.000154995 0.000044476 15 1 0.001247792 -0.000286703 0.000076963 16 1 0.000162237 0.000151392 0.000907751 ------------------------------------------------------------------- Cartesian Forces: Max 0.009715010 RMS 0.002087630 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= -0.0001603888 Current lowest Hessian eigenvalue = 0.0014156640 Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751958 -1.207115 -0.229065 2 6 0 -1.450875 0.022563 0.288975 3 1 0 -1.229210 -2.106187 0.142710 4 1 0 -0.783231 -1.234819 -1.311505 5 6 0 -1.416621 1.187897 -0.322986 6 1 0 -1.918436 -0.061856 1.254341 7 1 0 -1.855272 2.069167 0.106523 8 1 0 -0.947192 1.311654 -1.278674 9 6 0 0.751096 -1.207663 0.229108 10 6 0 1.450837 0.021526 -0.288956 11 1 0 1.227648 -2.107088 -0.142610 12 1 0 0.782349 -1.235311 1.311583 13 6 0 1.417603 1.186830 0.322885 14 1 0 1.917973 -0.063063 -1.254486 15 1 0 1.856728 2.067879 -0.106677 16 1 0 0.947687 1.310896 1.279253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506306 0.000000 3 H 1.083659 2.145252 0.000000 4 H 1.083246 2.142031 1.752975 0.000000 5 C 2.487304 1.316690 3.332114 2.692194 0.000000 6 H 2.207438 1.075951 2.426941 3.041069 2.074045 7 H 3.473319 2.094139 4.222185 3.751853 1.074025 8 H 2.735688 2.091166 3.712345 2.551957 1.071924 9 C 1.571336 2.523037 2.176333 2.174485 3.277578 10 C 2.522985 2.958705 3.449080 2.759541 3.095787 11 H 2.176297 3.449081 2.473370 2.484110 4.228667 12 H 2.174509 2.759576 2.484162 3.054772 3.657762 13 C 3.277593 3.095938 4.228717 3.657770 2.906884 14 H 3.080402 3.706580 4.003908 2.944956 3.681319 15 H 4.188771 3.908976 5.196925 4.396453 3.396464 16 H 3.391784 2.897163 4.207977 4.023527 2.858715 6 7 8 9 10 6 H 0.000000 7 H 2.421309 0.000000 8 H 3.040726 1.821321 0.000000 9 C 3.080646 4.188771 3.391836 0.000000 10 C 3.706848 3.908913 2.897329 1.506298 0.000000 11 H 4.004034 5.196881 4.208131 1.083624 2.145280 12 H 2.945252 4.396452 4.023403 1.083279 2.142018 13 C 3.681845 3.396622 2.858816 2.487293 1.316582 14 H 4.583912 4.542701 3.177987 2.207434 1.075927 15 H 4.543127 3.718118 3.131680 3.473377 2.094167 16 H 3.178008 3.131590 3.183326 2.735799 2.091630 11 12 13 14 15 11 H 0.000000 12 H 1.752987 0.000000 13 C 3.332066 2.692181 0.000000 14 H 2.427109 3.041138 2.073813 0.000000 15 H 4.222248 3.751908 1.074058 2.421183 0.000000 16 H 3.712504 2.551774 1.072778 3.041225 1.822136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6542242 3.4035891 2.2381258 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 227.2260555747 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) = -231.681617881 A.U. after 9 cycles Convg = 0.6654D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512357 0.001686590 -0.000703920 2 6 -0.002745792 -0.000368653 -0.000385171 3 1 -0.000236969 -0.000261509 -0.000214709 4 1 0.000030087 0.000242856 -0.000416370 5 6 -0.009140172 -0.000894959 -0.000387527 6 1 -0.000217441 -0.000228715 0.000020252 7 1 -0.001086575 -0.000303899 -0.000088756 8 1 -0.000814866 0.000130104 -0.000045218 9 6 -0.001532534 0.001719114 0.000742487 10 6 0.002747884 -0.000468411 0.000300954 11 1 0.000253572 -0.000275372 0.000204164 12 1 -0.000029614 0.000240858 0.000392844 13 6 0.008814571 -0.000715032 0.001011720 14 1 0.000243190 -0.000256111 -0.000035177 15 1 0.001071752 -0.000328416 0.000115409 16 1 0.001130552 0.000081555 -0.000510980 ------------------------------------------------------------------- Cartesian Forces: Max 0.009140172 RMS 0.002024315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000132563 Magnitude of corrector gradient = 0.0140860156 Magnitude of analytic gradient = 0.0140248691 Magnitude of difference = 0.0032025745 Angle between gradients (degrees)= 13.0811 Pt 17 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31355 NET REACTION COORDINATE UP TO THIS POINT = 5.33960 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746302 -1.203248 -0.231865 2 6 0 -1.458897 0.021084 0.288306 3 1 0 -1.230619 -2.105216 0.130008 4 1 0 -0.778416 -1.224216 -1.315916 5 6 0 -1.444187 1.185575 -0.324041 6 1 0 -1.926517 -0.071199 1.253177 7 1 0 -1.896676 2.059557 0.105474 8 1 0 -0.976159 1.317518 -1.278873 9 6 0 0.745460 -1.203715 0.231940 10 6 0 1.458679 0.020033 -0.288587 11 1 0 1.229294 -2.106111 -0.129665 12 1 0 0.777333 -1.224462 1.315982 13 6 0 1.445039 1.184559 0.324254 14 1 0 1.925419 -0.072761 -1.253865 15 1 0 1.897176 2.058182 -0.106164 16 1 0 0.981553 1.316633 1.279798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509091 0.000000 3 H 1.085846 2.144369 0.000000 4 H 1.084729 2.141811 1.752525 0.000000 5 C 2.490384 1.315761 3.328825 2.689639 0.000000 6 H 2.209025 1.076178 2.425492 3.041023 2.073581 7 H 3.476069 2.092953 4.217769 3.748869 1.073813 8 H 2.739219 2.090414 3.710095 2.549684 1.071524 9 C 1.562200 2.522399 2.174392 2.172205 3.288218 10 C 2.522216 2.974064 3.453148 2.758289 3.128319 11 H 2.174531 3.453408 2.473581 2.493156 4.245054 12 H 2.172036 2.758301 2.492816 3.057326 3.665120 13 C 3.288292 3.128548 4.244938 3.665530 2.961067 14 H 3.075805 3.720308 4.000819 2.939459 3.715135 15 H 4.200083 3.945707 5.212750 4.404138 3.460292 16 H 3.408871 2.935523 4.233766 4.036228 2.910960 6 7 8 9 10 6 H 0.000000 7 H 2.420379 0.000000 8 H 3.040229 1.820546 0.000000 9 C 3.076521 4.200693 3.406338 0.000000 10 C 3.720875 3.946308 2.931309 1.509036 0.000000 11 H 4.001532 5.213422 4.231541 1.085897 2.144379 12 H 2.940198 4.404592 4.033567 1.084709 2.141878 13 C 3.715807 3.461293 2.906870 2.490339 1.316009 14 H 4.595941 4.582903 3.217555 2.208840 1.076206 15 H 4.582870 3.799750 3.190592 3.475735 2.092752 16 H 3.222368 3.196119 3.221713 2.739690 2.090132 11 12 13 14 15 11 H 0.000000 12 H 1.752561 0.000000 13 C 3.328829 2.689375 0.000000 14 H 2.425474 3.041156 2.074146 0.000000 15 H 4.217577 3.748640 1.073734 2.420524 0.000000 16 H 3.709870 2.549545 1.070200 3.039860 1.819107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6727246 3.3410408 2.2157912 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 226.7526141575 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) = -231.682913626 A.U. after 10 cycles Convg = 0.6557D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003042256 0.001153568 -0.001945250 2 6 -0.001787580 -0.001701893 0.000100743 3 1 0.000878090 0.000642144 -0.000412010 4 1 0.000625854 0.000265985 0.000438395 5 6 -0.008187895 -0.000056406 -0.000286870 6 1 -0.000053427 -0.000180022 -0.000059298 7 1 -0.001148958 -0.000195039 -0.000024084 8 1 -0.000415278 0.000076549 -0.000427242 9 6 0.003094975 0.001087983 0.001943773 10 6 0.001707256 -0.001476342 0.000139055 11 1 -0.000909454 0.000658797 0.000420769 12 1 -0.000607216 0.000271860 -0.000418682 13 6 0.008907918 -0.000456092 -0.000739542 14 1 -0.000030420 -0.000085439 0.000050754 15 1 0.001202732 -0.000128786 -0.000013025 16 1 -0.000234341 0.000123133 0.001232513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907918 RMS 0.002021989 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750541 -1.202703 -0.232782 2 6 0 -1.458647 0.020350 0.288447 3 1 0 -1.226183 -2.105326 0.131144 4 1 0 -0.775724 -1.224037 -1.315223 5 6 0 -1.444003 1.185880 -0.324319 6 1 0 -1.925574 -0.071144 1.253524 7 1 0 -1.898891 2.059473 0.104489 8 1 0 -0.975365 1.316734 -1.280002 9 6 0 0.749710 -1.203244 0.232851 10 6 0 1.458507 0.019343 -0.288477 11 1 0 1.224672 -2.106219 -0.130987 12 1 0 0.774860 -1.224456 1.315318 13 6 0 1.445075 1.184753 0.324236 14 1 0 1.924488 -0.072159 -1.253982 15 1 0 1.900110 2.058212 -0.104811 16 1 0 0.976553 1.315776 1.281066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506304 0.000000 3 H 1.083239 2.144128 0.000000 4 H 1.082944 2.141645 1.752587 0.000000 5 C 2.488895 1.316874 3.329705 2.690017 0.000000 6 H 2.206861 1.075995 2.426269 3.041345 2.074032 7 H 3.474803 2.094201 4.218863 3.749471 1.074227 8 H 2.737660 2.091460 3.710087 2.548846 1.072415 9 C 1.570849 2.525295 2.174454 2.173457 3.291007 10 C 2.525151 2.973656 3.449327 2.755357 3.128363 11 H 2.174435 3.449409 2.464833 2.486412 4.242301 12 H 2.173461 2.755460 2.486437 3.053532 3.663534 13 C 3.291040 3.128693 4.242349 3.663611 2.960979 14 H 3.078434 3.719307 3.997383 2.936276 3.713982 15 H 4.204271 3.948264 5.211951 4.404356 3.462981 16 H 3.408420 2.931488 4.228275 4.032598 2.907443 6 7 8 9 10 6 H 0.000000 7 H 2.420852 0.000000 8 H 3.041029 1.822465 0.000000 9 C 3.079053 4.204389 3.408064 0.000000 10 C 3.719940 3.948249 2.930884 1.506285 0.000000 11 H 3.997806 5.212014 4.228121 1.083204 2.144177 12 H 2.937054 4.404456 4.031950 1.082967 2.141627 13 C 3.715121 3.463457 2.906808 2.488858 1.316730 14 H 4.594623 4.583396 3.215408 2.206837 1.075970 15 H 4.584222 3.804763 3.193623 3.474843 2.094215 16 H 3.216620 3.194620 3.220102 2.737823 2.092005 11 12 13 14 15 11 H 0.000000 12 H 1.752609 0.000000 13 C 3.329610 2.689929 0.000000 14 H 2.426573 3.041502 2.073749 0.000000 15 H 4.218932 3.749515 1.074276 2.420676 0.000000 16 H 3.710190 2.548457 1.073408 3.041614 1.823410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729885 3.3384076 2.2149621 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 226.7103442109 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) = -231.682932480 A.U. after 10 cycles Convg = 0.1924D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317314 0.001804103 -0.000549986 2 6 -0.002634496 0.000034064 -0.000579890 3 1 -0.000510836 -0.000514312 -0.000145754 4 1 -0.000095797 0.000220834 -0.000646041 5 6 -0.008101961 -0.001056026 -0.000181343 6 1 -0.000162614 -0.000208583 0.000039894 7 1 -0.000734036 -0.000393964 -0.000107592 8 1 -0.000840016 0.000111351 0.000150483 9 6 -0.002335337 0.001844324 0.000586523 10 6 0.002624329 -0.000097344 0.000466519 11 1 0.000525853 -0.000527451 0.000134434 12 1 0.000099906 0.000218320 0.000629733 13 6 0.007761729 -0.000818989 0.000919260 14 1 0.000189231 -0.000240268 -0.000058055 15 1 0.000715931 -0.000427067 0.000143618 16 1 0.001180800 0.000051007 -0.000801802 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101961 RMS 0.001867975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000489035 Magnitude of corrector gradient = 0.0130572348 Magnitude of analytic gradient = 0.0129417128 Magnitude of difference = 0.0059853483 Angle between gradients (degrees)= 26.6147 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749293 -1.202692 -0.232707 2 6 0 -1.458877 0.020675 0.288232 3 1 0 -1.228918 -2.105650 0.129870 4 1 0 -0.777182 -1.223536 -1.316280 5 6 0 -1.443794 1.185561 -0.324110 6 1 0 -1.925425 -0.071196 1.253553 7 1 0 -1.897660 2.059033 0.104966 8 1 0 -0.976951 1.316737 -1.279777 9 6 0 0.748456 -1.203226 0.232790 10 6 0 1.458744 0.019629 -0.288316 11 1 0 1.227464 -2.106544 -0.129721 12 1 0 0.776308 -1.223987 1.316366 13 6 0 1.444738 1.184499 0.324115 14 1 0 1.924518 -0.072422 -1.254021 15 1 0 1.898791 2.057751 -0.105241 16 1 0 0.979492 1.315647 1.280260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507154 0.000000 3 H 1.084820 2.144579 0.000000 4 H 1.084132 2.141781 1.753151 0.000000 5 C 2.488862 1.316111 3.329315 2.689334 0.000000 6 H 2.207383 1.076082 2.426271 3.041446 2.073748 7 H 3.474423 2.093088 4.218106 3.748422 1.073804 8 H 2.737829 2.090617 3.709895 2.548378 1.071656 9 C 1.568420 2.524545 2.175999 2.174305 3.289742 10 C 2.524399 2.974041 3.451842 2.757088 3.128163 11 H 2.176034 3.451981 2.470061 2.491231 4.243979 12 H 2.174290 2.757226 2.491191 3.056821 3.664142 13 C 3.289758 3.128379 4.243966 3.664213 2.960374 14 H 3.077314 3.719486 3.999166 2.937367 3.713863 15 H 4.202272 3.946952 5.212653 4.403895 3.461429 16 H 3.408782 2.933720 4.231518 4.034274 2.909165 6 7 8 9 10 6 H 0.000000 7 H 2.420310 0.000000 8 H 3.040349 1.821049 0.000000 9 C 3.077839 4.202452 3.408094 0.000000 10 C 3.719974 3.947061 2.932252 1.507128 0.000000 11 H 3.999599 5.212821 4.230949 1.084825 2.144586 12 H 2.938066 4.404068 4.033504 1.084132 2.141799 13 C 3.714650 3.461858 2.907669 2.488851 1.316127 14 H 4.594561 4.582465 3.216979 2.207362 1.076106 15 H 4.582943 3.802266 3.193514 3.474408 2.093108 16 H 3.219098 3.195613 3.222027 2.737753 2.090401 11 12 13 14 15 11 H 0.000000 12 H 1.753172 0.000000 13 C 3.329285 2.689269 0.000000 14 H 2.426435 3.041608 2.073777 0.000000 15 H 4.218131 3.748432 1.073816 2.420329 0.000000 16 H 3.709572 2.548005 1.071385 3.040129 1.820835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6740213 3.3391568 2.2154585 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 226.7303247436 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) = -231.682938978 A.U. after 9 cycles Convg = 0.5101D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401673 0.001104567 -0.001233713 2 6 -0.002210242 -0.000986340 -0.000046596 3 1 0.000268515 0.000267328 -0.000335371 4 1 0.000273980 0.000240145 0.000123953 5 6 -0.008384101 -0.000445935 -0.000257131 6 1 -0.000128180 -0.000169913 -0.000013406 7 1 -0.000945220 -0.000129946 0.000019028 8 1 -0.000461409 0.000119293 -0.000320680 9 6 -0.000389325 0.001106628 0.001241118 10 6 0.002200351 -0.000952691 0.000021724 11 1 -0.000274102 0.000268488 0.000335637 12 1 -0.000269463 0.000241650 -0.000122505 13 6 0.008550062 -0.000514790 0.000103020 14 1 0.000109689 -0.000166986 0.000021256 15 1 0.000942251 -0.000138518 -0.000019734 16 1 0.000315521 0.000157018 0.000483401 ------------------------------------------------------------------- Cartesian Forces: Max 0.008550062 RMS 0.001852751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099496 Magnitude of corrector gradient = 0.0129759272 Magnitude of analytic gradient = 0.0128362381 Magnitude of difference = 0.0026620429 Angle between gradients (degrees)= 11.8228 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008861315 Current lowest Hessian eigenvalue = 0.0002584620 Pt 18 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747689 -1.202937 -0.232241 2 6 0 -1.458712 0.020752 0.288489 3 1 0 -1.228346 -2.105113 0.130330 4 1 0 -0.776645 -1.223971 -1.315593 5 6 0 -1.444265 1.185605 -0.323946 6 1 0 -1.924761 -0.070942 1.253991 7 1 0 -1.894683 2.059825 0.106344 8 1 0 -0.975669 1.317021 -1.279421 9 6 0 0.746835 -1.203450 0.232295 10 6 0 1.458542 0.019726 -0.288621 11 1 0 1.226834 -2.106009 -0.130186 12 1 0 0.775765 -1.224360 1.315652 13 6 0 1.445260 1.184522 0.324027 14 1 0 1.923756 -0.072132 -1.254507 15 1 0 1.895714 2.058527 -0.106615 16 1 0 0.977770 1.316105 1.280109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508022 0.000000 3 H 1.084624 2.144151 0.000000 4 H 1.083942 2.141875 1.752466 0.000000 5 C 2.489731 1.316119 3.328936 2.689820 0.000000 6 H 2.208121 1.076012 2.425997 3.041448 2.073566 7 H 3.475033 2.093100 4.217972 3.749031 1.073447 8 H 2.738384 2.090930 3.709750 2.549031 1.072280 9 C 1.565054 2.523146 2.173644 2.171951 3.289059 10 C 2.523002 2.973791 3.451061 2.756359 3.128387 11 H 2.173635 3.451167 2.468962 2.489399 4.243469 12 H 2.171945 2.756494 2.489413 3.055066 3.663980 13 C 3.289137 3.128687 4.243511 3.664158 2.961287 14 H 3.075771 3.718946 3.998316 2.936432 3.713679 15 H 4.200061 3.944720 5.210738 4.402037 3.459001 16 H 3.407343 2.932182 4.230091 4.033314 2.907968 6 7 8 9 10 6 H 0.000000 7 H 2.420365 0.000000 8 H 3.040624 1.821178 0.000000 9 C 3.076339 4.200292 3.406623 0.000000 10 C 3.719491 3.944886 2.930877 1.507993 0.000000 11 H 3.998748 5.210949 4.229526 1.084621 2.144187 12 H 2.937178 4.402226 4.032436 1.083945 2.141875 13 C 3.714575 3.459590 2.906802 2.489704 1.316155 14 H 4.593871 4.580135 3.215126 2.208077 1.076010 15 H 4.580603 3.796376 3.189066 3.474951 2.093073 16 H 3.217027 3.190898 3.219801 2.738504 2.091089 11 12 13 14 15 11 H 0.000000 12 H 1.752489 0.000000 13 C 3.328906 2.689658 0.000000 14 H 2.426201 3.041583 2.073622 0.000000 15 H 4.217975 3.748930 1.073427 2.420362 0.000000 16 H 3.709693 2.548731 1.072359 3.040784 1.821214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732066 3.3409426 2.2160116 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 226.7592598488 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) = -231.682930054 A.U. after 8 cycles Convg = 0.5621D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094501 0.001502176 -0.001463363 2 6 -0.002046561 -0.001066477 -0.000182762 3 1 0.000244562 0.000070653 -0.000293886 4 1 0.000269596 0.000253960 -0.000052051 5 6 -0.007605492 -0.000589714 -0.000611744 6 1 -0.000146246 -0.000219420 0.000039483 7 1 -0.001289432 0.000003124 0.000037275 8 1 -0.000782173 0.000047624 0.000022490 9 6 0.001092167 0.001499986 0.001473370 10 6 0.002029375 -0.001023104 0.000220483 11 1 -0.000241189 0.000070352 0.000292191 12 1 -0.000265733 0.000254063 0.000049836 13 6 0.007608071 -0.000638892 0.000632534 14 1 0.000142772 -0.000212092 -0.000044038 15 1 0.001306580 0.000015260 -0.000033800 16 1 0.000778203 0.000032499 -0.000086019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608071 RMS 0.001734189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060925 Magnitude of corrector gradient = 0.0122036671 Magnitude of analytic gradient = 0.0120148127 Magnitude of difference = 0.0020925973 Angle between gradients (degrees)= 9.8734 Pt 18 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750684 -1.202579 -0.232798 2 6 0 -1.458745 0.020375 0.288326 3 1 0 -1.226788 -2.105371 0.131370 4 1 0 -0.776466 -1.224473 -1.315616 5 6 0 -1.443939 1.185764 -0.324414 6 1 0 -1.924620 -0.070587 1.253970 7 1 0 -1.897238 2.060098 0.104490 8 1 0 -0.975356 1.315797 -1.280226 9 6 0 0.749834 -1.203112 0.232866 10 6 0 1.458646 0.019351 -0.288368 11 1 0 1.225329 -2.106252 -0.131247 12 1 0 0.775577 -1.224941 1.315680 13 6 0 1.444908 1.184673 0.324383 14 1 0 1.923911 -0.071775 -1.254314 15 1 0 1.898516 2.058797 -0.104703 16 1 0 0.976948 1.314861 1.280639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506167 0.000000 3 H 1.083663 2.144116 0.000000 4 H 1.083346 2.141911 1.752865 0.000000 5 C 2.488610 1.316739 3.329634 2.690213 0.000000 6 H 2.206811 1.076003 2.426427 3.041790 2.073829 7 H 3.474682 2.094407 4.219165 3.749832 1.074197 8 H 2.736751 2.090966 3.709476 2.548291 1.072407 9 C 1.571113 2.525434 2.175179 2.174361 3.290885 10 C 2.525339 2.973844 3.449953 2.756459 3.128389 11 H 2.175216 3.450049 2.466140 2.487458 4.242602 12 H 2.174340 2.756531 2.487411 3.054923 3.664377 13 C 3.290904 3.128592 4.242594 3.664435 2.960806 14 H 3.078258 3.718951 3.997817 2.936752 3.713291 15 H 4.203718 3.947257 5.211866 4.404737 3.461569 16 H 3.407743 2.931379 4.227914 4.032769 2.907500 6 7 8 9 10 6 H 0.000000 7 H 2.421130 0.000000 8 H 3.040611 1.822441 0.000000 9 C 3.078631 4.203809 3.407437 0.000000 10 C 3.719326 3.947271 2.930686 1.506159 0.000000 11 H 3.998117 5.211955 4.227717 1.083668 2.144135 12 H 2.937245 4.404816 4.032350 1.083340 2.141918 13 C 3.713964 3.461887 2.906826 2.488578 1.316673 14 H 4.593766 4.581748 3.214308 2.206827 1.076024 15 H 4.582209 3.801515 3.192654 3.474691 2.094412 16 H 3.215475 3.193690 3.220174 2.736713 2.090972 11 12 13 14 15 11 H 0.000000 12 H 1.752878 0.000000 13 C 3.329565 2.690152 0.000000 14 H 2.426602 3.041929 2.073738 0.000000 15 H 4.219185 3.749856 1.074229 2.421071 0.000000 16 H 3.709330 2.548014 1.072549 3.040639 1.822609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732968 3.3384766 2.2151245 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 226.7121733606 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) = -231.682926195 A.U. after 9 cycles Convg = 0.5772D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002184442 0.001439350 -0.000679764 2 6 -0.002587985 0.000027712 -0.000371498 3 1 -0.000323806 -0.000294132 -0.000215262 4 1 -0.000010096 0.000267569 -0.000364471 5 6 -0.007965005 -0.000933598 -0.000318364 6 1 -0.000188676 -0.000248948 0.000025814 7 1 -0.000802546 -0.000420204 -0.000099927 8 1 -0.000867550 0.000160319 0.000114328 9 6 -0.002177934 0.001451532 0.000675671 10 6 0.002590611 -0.000032686 0.000300196 11 1 0.000318491 -0.000291403 0.000214704 12 1 0.000014932 0.000268747 0.000369464 13 6 0.007934375 -0.000853271 0.000460241 14 1 0.000184459 -0.000260732 -0.000014566 15 1 0.000793310 -0.000442139 0.000114086 16 1 0.000902978 0.000161884 -0.000210650 ------------------------------------------------------------------- Cartesian Forces: Max 0.007965005 RMS 0.001831380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000176952 Magnitude of corrector gradient = 0.0118963295 Magnitude of analytic gradient = 0.0126881739 Magnitude of difference = 0.0037639003 Angle between gradients (degrees)= 17.2251 Pt 18 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748268 -1.202745 -0.232296 2 6 0 -1.458925 0.020766 0.288278 3 1 0 -1.229275 -2.105396 0.130068 4 1 0 -0.777260 -1.223842 -1.316001 5 6 0 -1.443652 1.185477 -0.324027 6 1 0 -1.925185 -0.070874 1.253833 7 1 0 -1.896251 2.059396 0.105520 8 1 0 -0.977468 1.316558 -1.279806 9 6 0 0.747417 -1.203264 0.232360 10 6 0 1.458791 0.019719 -0.288399 11 1 0 1.227769 -2.106296 -0.129917 12 1 0 0.776390 -1.224241 1.316072 13 6 0 1.444633 1.184408 0.324089 14 1 0 1.924315 -0.072161 -1.254283 15 1 0 1.897360 2.058065 -0.105802 16 1 0 0.979671 1.315686 1.280271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507651 0.000000 3 H 1.085106 2.144373 0.000000 4 H 1.084298 2.141827 1.752875 0.000000 5 C 2.489092 1.315941 3.328964 2.689406 0.000000 6 H 2.207905 1.076147 2.426194 3.041564 2.073628 7 H 3.474701 2.093004 4.217932 3.748668 1.073821 8 H 2.738009 2.090398 3.709571 2.548533 1.071458 9 C 1.566199 2.523752 2.175228 2.173128 3.288835 10 C 2.523623 2.974159 3.452090 2.757232 3.128008 11 H 2.175226 3.452189 2.470761 2.491117 4.243811 12 H 2.173128 2.757361 2.491130 3.056409 3.664049 13 C 3.288903 3.128258 4.243847 3.664201 2.960110 14 H 3.076586 3.719469 3.999451 2.937463 3.713520 15 H 4.200980 3.945952 5.212091 4.403304 3.459970 16 H 3.408244 2.933875 4.231573 4.034431 2.909162 6 7 8 9 10 6 H 0.000000 7 H 2.420230 0.000000 8 H 3.040142 1.820742 0.000000 9 C 3.077096 4.201193 3.407547 0.000000 10 C 3.719943 3.946107 2.932581 1.507624 0.000000 11 H 3.999853 5.212285 4.230986 1.085103 2.144394 12 H 2.938134 4.403489 4.033641 1.084303 2.141830 13 C 3.714274 3.460474 2.908009 2.489077 1.315995 14 H 4.594486 4.581411 3.217069 2.207848 1.076145 15 H 4.581795 3.799492 3.192609 3.474621 2.092974 16 H 3.218919 3.194381 3.222481 2.738096 2.090409 11 12 13 14 15 11 H 0.000000 12 H 1.752897 0.000000 13 C 3.328946 2.689269 0.000000 14 H 2.426331 3.041669 2.073721 0.000000 15 H 4.217919 3.748578 1.073800 2.420248 0.000000 16 H 3.709466 2.548300 1.071311 3.040137 1.820571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6741754 3.3403922 2.2159804 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 226.7528381444 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) = -231.682926071 A.U. after 9 cycles Convg = 0.5537D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773447 0.001056251 -0.001567262 2 6 -0.001994556 -0.001195696 0.000099580 3 1 0.000454588 0.000353452 -0.000353726 4 1 0.000331101 0.000265103 0.000196224 5 6 -0.008442977 -0.000252821 -0.000220684 6 1 -0.000096828 -0.000188887 -0.000052521 7 1 -0.001027636 -0.000161761 -0.000007696 8 1 -0.000352767 0.000126240 -0.000443049 9 6 0.000774262 0.001054251 0.001579595 10 6 0.001975212 -0.001136049 -0.000051060 11 1 -0.000452943 0.000352187 0.000352718 12 1 -0.000328624 0.000264808 -0.000199577 13 6 0.008531531 -0.000342250 0.000084892 14 1 0.000091114 -0.000176043 0.000047533 15 1 0.001044535 -0.000147587 0.000005186 16 1 0.000267435 0.000128801 0.000529846 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531531 RMS 0.001868786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169049 Magnitude of corrector gradient = 0.0128128190 Magnitude of analytic gradient = 0.0129473272 Magnitude of difference = 0.0038324623 Angle between gradients (degrees)= 17.1015 Pt 18 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749071 -1.202754 -0.232534 2 6 0 -1.458549 0.020487 0.288410 3 1 0 -1.226996 -2.105286 0.130819 4 1 0 -0.776141 -1.224106 -1.315525 5 6 0 -1.443962 1.185731 -0.324150 6 1 0 -1.924501 -0.070770 1.254011 7 1 0 -1.895832 2.059851 0.105700 8 1 0 -0.975381 1.316690 -1.280103 9 6 0 0.748214 -1.203281 0.232595 10 6 0 1.458432 0.019462 -0.288471 11 1 0 1.225485 -2.106172 -0.130713 12 1 0 0.775291 -1.224557 1.315589 13 6 0 1.444944 1.184640 0.324152 14 1 0 1.923760 -0.071964 -1.254362 15 1 0 1.897137 2.058544 -0.105856 16 1 0 0.976731 1.315800 1.280497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507004 0.000000 3 H 1.083974 2.144145 0.000000 4 H 1.083540 2.141799 1.752616 0.000000 5 C 2.489202 1.316524 3.329393 2.690004 0.000000 6 H 2.207451 1.076022 2.426382 3.041617 2.073717 7 H 3.474774 2.093706 4.218570 3.749395 1.073799 8 H 2.737922 2.091369 3.709977 2.548842 1.072643 9 C 1.567868 2.523990 2.173805 2.172733 3.289829 10 C 2.523888 2.973478 3.449910 2.755833 3.128154 11 H 2.173799 3.449982 2.466386 2.487635 4.242639 12 H 2.172749 2.755951 2.487672 3.054456 3.663784 13 C 3.289872 3.128386 4.242671 3.663853 2.960756 14 H 3.076824 3.718697 3.997548 2.936092 3.713306 15 H 4.201729 3.945852 5.210921 4.402897 3.460115 16 H 3.407458 2.931324 4.228711 4.032742 2.907157 6 7 8 9 10 6 H 0.000000 7 H 2.420534 0.000000 8 H 3.040987 1.822078 0.000000 9 C 3.077219 4.201798 3.407241 0.000000 10 C 3.719090 3.945839 2.930799 1.506990 0.000000 11 H 3.997841 5.210975 4.228580 1.083971 2.144172 12 H 2.936646 4.402960 4.032419 1.083541 2.141792 13 C 3.714007 3.460418 2.906724 2.489173 1.316484 14 H 4.593588 4.580795 3.214660 2.207448 1.076027 15 H 4.581280 3.798864 3.190699 3.474776 2.093720 16 H 3.215653 3.191454 3.219847 2.737898 2.091456 11 12 13 14 15 11 H 0.000000 12 H 1.752629 0.000000 13 C 3.329341 2.689910 0.000000 14 H 2.426557 3.041727 2.073651 0.000000 15 H 4.218601 3.749372 1.073821 2.420504 0.000000 16 H 3.709890 2.548572 1.072856 3.041095 1.822303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731198 3.3404365 2.2158632 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 226.7441112823 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) = -231.682927371 A.U. after 9 cycles Convg = 0.3745D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579822 0.001548739 -0.001065919 2 6 -0.002365657 -0.000394794 -0.000339997 3 1 -0.000146798 -0.000188729 -0.000237281 4 1 0.000088482 0.000248441 -0.000280653 5 6 -0.007706748 -0.000856626 -0.000586794 6 1 -0.000160014 -0.000238747 0.000025022 7 1 -0.001045865 -0.000184011 -0.000040723 8 1 -0.000923382 0.000065492 0.000274714 9 6 -0.000585459 0.001560075 0.001069605 10 6 0.002368580 -0.000428419 0.000300909 11 1 0.000149360 -0.000188622 0.000235287 12 1 -0.000087478 0.000248258 0.000279212 13 6 0.007630559 -0.000797780 0.000745857 14 1 0.000166800 -0.000249069 -0.000020965 15 1 0.001040595 -0.000200009 0.000054101 16 1 0.000997204 0.000055803 -0.000412376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706748 RMS 0.001734964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057681 Magnitude of corrector gradient = 0.0124435507 Magnitude of analytic gradient = 0.0120201856 Magnitude of difference = 0.0019998270 Angle between gradients (degrees)= 9.1663 Pt 18 Step number 7 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749869 -1.202688 -0.232632 2 6 0 -1.458794 0.020599 0.288264 3 1 0 -1.228337 -2.105406 0.130785 4 1 0 -0.777166 -1.224304 -1.315891 5 6 0 -1.443733 1.185630 -0.324275 6 1 0 -1.924743 -0.070563 1.253928 7 1 0 -1.896334 2.059909 0.104876 8 1 0 -0.976154 1.315887 -1.280127 9 6 0 0.749014 -1.203208 0.232694 10 6 0 1.458684 0.019559 -0.288358 11 1 0 1.226873 -2.106294 -0.130640 12 1 0 0.776264 -1.224730 1.315948 13 6 0 1.444695 1.184556 0.324312 14 1 0 1.924028 -0.071865 -1.254298 15 1 0 1.897518 2.058565 -0.105126 16 1 0 0.978190 1.315037 1.280466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506765 0.000000 3 H 1.084391 2.144251 0.000000 4 H 1.083818 2.141895 1.752930 0.000000 5 C 2.488756 1.316331 3.329323 2.689869 0.000000 6 H 2.207237 1.076069 2.426318 3.041713 2.073672 7 H 3.474598 2.093766 4.218619 3.749289 1.073956 8 H 2.737092 2.090589 3.709383 2.548225 1.072031 9 C 1.569452 2.524918 2.175837 2.174347 3.290122 10 C 2.524816 2.973915 3.451266 2.757181 3.128104 11 H 2.175871 3.451372 2.469089 2.489759 4.243395 12 H 2.174320 2.757257 2.489705 3.056096 3.664500 13 C 3.290172 3.128314 4.243396 3.664634 2.960352 14 H 3.077708 3.719077 3.998894 2.937407 3.713227 15 H 4.202461 3.946250 5.212032 4.404215 3.460347 16 H 3.408019 2.932393 4.229653 4.033683 2.908205 6 7 8 9 10 6 H 0.000000 7 H 2.420751 0.000000 8 H 3.040312 1.821684 0.000000 9 C 3.078112 4.202634 3.407444 0.000000 10 C 3.719454 3.946366 2.931298 1.506747 0.000000 11 H 3.999239 5.212211 4.229181 1.084401 2.144263 12 H 2.937922 4.404354 4.033027 1.083810 2.141903 13 C 3.713842 3.460761 2.907229 2.488731 1.316350 14 H 4.593935 4.581155 3.215210 2.207202 1.076079 15 H 4.581472 3.799660 3.192207 3.474528 2.093727 16 H 3.216770 3.193702 3.221195 2.737134 2.090537 11 12 13 14 15 11 H 0.000000 12 H 1.752946 0.000000 13 C 3.329283 2.689759 0.000000 14 H 2.426424 3.041813 2.073732 0.000000 15 H 4.218586 3.749225 1.073944 2.420750 0.000000 16 H 3.709255 2.548029 1.071859 3.040253 1.821500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735446 3.3392910 2.2154796 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 226.7262465484 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) = -231.682925822 A.U. after 8 cycles Convg = 0.5236D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001033290 0.001198366 -0.001027715 2 6 -0.002358521 -0.000557769 -0.000103228 3 1 0.000078416 0.000043151 -0.000283864 4 1 0.000169082 0.000273595 -0.000075131 5 6 -0.008097341 -0.000617159 -0.000371458 6 1 -0.000145447 -0.000226469 -0.000006658 7 1 -0.000935136 -0.000270877 -0.000037963 8 1 -0.000664495 0.000157141 -0.000111062 9 6 -0.001025315 0.001196260 0.001024277 10 6 0.002347882 -0.000539378 0.000120607 11 1 -0.000085320 0.000046980 0.000285022 12 1 -0.000164292 0.000274637 0.000081417 13 6 0.008188892 -0.000663108 0.000245446 14 1 0.000135499 -0.000216710 0.000009411 15 1 0.000947525 -0.000262661 0.000036365 16 1 0.000575282 0.000164001 0.000214535 ------------------------------------------------------------------- Cartesian Forces: Max 0.008188892 RMS 0.001801462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014003 Magnitude of corrector gradient = 0.0121737280 Magnitude of analytic gradient = 0.0124808948 Magnitude of difference = 0.0007141756 Angle between gradients (degrees)= 2.9973 Pt 18 Step number 8 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748337 -1.202790 -0.232285 2 6 0 -1.458768 0.020688 0.288376 3 1 0 -1.228278 -2.105263 0.130549 4 1 0 -0.776787 -1.224080 -1.315686 5 6 0 -1.443720 1.185572 -0.324054 6 1 0 -1.924704 -0.070723 1.254034 7 1 0 -1.895209 2.059793 0.105870 8 1 0 -0.976612 1.316570 -1.279898 9 6 0 0.747480 -1.203311 0.232345 10 6 0 1.458647 0.019653 -0.288460 11 1 0 1.226739 -2.106156 -0.130433 12 1 0 0.775952 -1.224504 1.315757 13 6 0 1.444716 1.184490 0.324081 14 1 0 1.923936 -0.071961 -1.254405 15 1 0 1.896492 2.058470 -0.106048 16 1 0 0.978101 1.315722 1.280289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507547 0.000000 3 H 1.084643 2.144226 0.000000 4 H 1.083984 2.141859 1.752691 0.000000 5 C 2.489227 1.316150 3.329065 2.689713 0.000000 6 H 2.207841 1.076080 2.426229 3.041613 2.073640 7 H 3.474782 2.093260 4.218186 3.749068 1.073750 8 H 2.738024 2.090758 3.709668 2.548747 1.071909 9 C 1.566318 2.523656 2.174282 2.172607 3.289027 10 C 2.523550 2.973895 3.451145 2.756670 3.127997 11 H 2.174252 3.451205 2.468851 2.489377 4.243149 12 H 2.172640 2.756807 2.489456 3.055403 3.663931 13 C 3.289093 3.128247 4.243210 3.664031 2.960261 14 H 3.076450 3.719064 3.998608 2.936841 3.713226 15 H 4.200818 3.945364 5.211223 4.402815 3.459262 16 H 3.407546 2.932462 4.230030 4.033523 2.907932 6 7 8 9 10 6 H 0.000000 7 H 2.420382 0.000000 8 H 3.040439 1.821141 0.000000 9 C 3.076877 4.200910 3.407223 0.000000 10 C 3.719478 3.945379 2.931796 1.507527 0.000000 11 H 3.998917 5.211288 4.229784 1.084632 2.144252 12 H 2.937441 4.402900 4.033108 1.083993 2.141848 13 C 3.713942 3.459605 2.907408 2.489207 1.316148 14 H 4.593941 4.580457 3.215873 2.207811 1.076074 15 H 4.580919 3.797618 3.191092 3.474760 2.093265 16 H 3.217016 3.191991 3.221096 2.738047 2.090860 11 12 13 14 15 11 H 0.000000 12 H 1.752708 0.000000 13 C 3.329031 2.689595 0.000000 14 H 2.426385 3.041703 2.073629 0.000000 15 H 4.218207 3.749008 1.073756 2.420374 0.000000 16 H 3.709610 2.548504 1.072047 3.040549 1.821276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736357 3.3409199 2.2161181 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 226.7568426092 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) = -231.682922009 A.U. after 8 cycles Convg = 0.5860D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501818 0.001304245 -0.001412030 2 6 -0.002080668 -0.000921012 -0.000086255 3 1 0.000219141 0.000114861 -0.000308121 4 1 0.000235132 0.000261115 -0.000009489 5 6 -0.008084100 -0.000491048 -0.000364301 6 1 -0.000125659 -0.000212834 -0.000009509 7 1 -0.001101751 -0.000147993 -0.000014220 8 1 -0.000576379 0.000094647 -0.000177059 9 6 0.000491882 0.001312510 0.001425622 10 6 0.002076752 -0.000916802 0.000087233 11 1 -0.000211530 0.000111653 0.000305212 12 1 -0.000235973 0.000259911 0.000002049 13 6 0.008036376 -0.000483703 0.000444541 14 1 0.000133852 -0.000215522 0.000006729 15 1 0.001104127 -0.000153345 0.000023218 16 1 0.000620614 0.000083319 0.000086379 ------------------------------------------------------------------- Cartesian Forces: Max 0.008084100 RMS 0.001785131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038227 Magnitude of corrector gradient = 0.0123635572 Magnitude of analytic gradient = 0.0123677482 Magnitude of difference = 0.0018012553 Angle between gradients (degrees)= 8.3534 Pt 18 Step number 9 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749730 -1.202700 -0.232609 2 6 0 -1.458605 0.020480 0.288337 3 1 0 -1.227217 -2.105358 0.131075 4 1 0 -0.776585 -1.224360 -1.315633 5 6 0 -1.443740 1.185729 -0.324268 6 1 0 -1.924465 -0.070542 1.254021 7 1 0 -1.896120 2.060036 0.105124 8 1 0 -0.975315 1.316144 -1.280263 9 6 0 0.748872 -1.203223 0.232670 10 6 0 1.458499 0.019447 -0.288412 11 1 0 1.225752 -2.106241 -0.130947 12 1 0 0.775691 -1.224805 1.315686 13 6 0 1.444696 1.184647 0.324289 14 1 0 1.923800 -0.071822 -1.254353 15 1 0 1.897378 2.058695 -0.105317 16 1 0 0.977065 1.315282 1.280564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506672 0.000000 3 H 1.083998 2.144169 0.000000 4 H 1.083573 2.141844 1.752767 0.000000 5 C 2.488904 1.316553 3.329485 2.690061 0.000000 6 H 2.207227 1.076037 2.426445 3.041717 2.073719 7 H 3.474726 2.093985 4.218840 3.749555 1.073982 8 H 2.737342 2.091129 3.709717 2.548509 1.072547 9 C 1.569169 2.524580 2.174648 2.173639 3.290109 10 C 2.524486 2.973573 3.450193 2.756417 3.128017 11 H 2.174684 3.450293 2.466924 2.488082 4.242715 12 H 2.173618 2.756494 2.488034 3.055061 3.664150 13 C 3.290146 3.128216 4.242709 3.664252 2.960353 14 H 3.077435 3.718747 3.997948 2.936695 3.713061 15 H 4.202390 3.946126 5.211363 4.403793 3.460213 16 H 3.407601 2.931470 4.228588 4.033027 2.907330 6 7 8 9 10 6 H 0.000000 7 H 2.420771 0.000000 8 H 3.040786 1.822239 0.000000 9 C 3.077799 4.202512 3.407197 0.000000 10 C 3.719091 3.946180 2.930638 1.506658 0.000000 11 H 3.998259 5.211495 4.228279 1.084009 2.144182 12 H 2.937169 4.403886 4.032541 1.083562 2.141849 13 C 3.713643 3.460548 2.906601 2.488873 1.316542 14 H 4.593592 4.580916 3.214341 2.207207 1.076048 15 H 4.581259 3.799331 3.191276 3.474681 2.093961 16 H 3.215601 3.192414 3.220190 2.737338 2.091088 11 12 13 14 15 11 H 0.000000 12 H 1.752778 0.000000 13 C 3.329433 2.689962 0.000000 14 H 2.426556 3.041812 2.073732 0.000000 15 H 4.218819 3.749507 1.073984 2.420762 0.000000 16 H 3.709587 2.548299 1.072476 3.040751 1.822170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731515 3.3400018 2.2157185 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 226.7334417833 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) = -231.682920513 A.U. after 8 cycles Convg = 0.9104D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139551 0.001409091 -0.000954229 2 6 -0.002438110 -0.000274895 -0.000277300 3 1 -0.000144837 -0.000153294 -0.000244281 4 1 0.000087547 0.000262743 -0.000239860 5 6 -0.007846702 -0.000817435 -0.000529512 6 1 -0.000166405 -0.000247044 0.000010353 7 1 -0.000936838 -0.000293305 -0.000068012 8 1 -0.000890295 0.000112985 0.000214207 9 6 -0.001133954 0.001410874 0.000946729 10 6 0.002435167 -0.000285733 0.000268772 11 1 0.000137500 -0.000148423 0.000245231 12 1 -0.000083372 0.000263950 0.000247424 13 6 0.007890934 -0.000818174 0.000487684 14 1 0.000160817 -0.000244024 -0.000005245 15 1 0.000941495 -0.000294630 0.000070860 16 1 0.000847502 0.000117313 -0.000172822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890934 RMS 0.001770433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048837 Magnitude of corrector gradient = 0.0122242737 Magnitude of analytic gradient = 0.0122659211 Magnitude of difference = 0.0020265982 Angle between gradients (degrees)= 9.4915 Pt 18 Step number 10 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 = 0.30608 NET REACTION COORDINATE UP TO THIS POINT = 5.64569 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 10 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 -1.198339 -0.235953 2 6 0 -1.466634 0.018684 0.287725 3 1 0 -1.226540 -2.104343 0.117859 4 1 0 -0.769304 -1.212904 -1.319847 5 6 0 -1.471162 1.183277 -0.325171 6 1 0 -1.931050 -0.080119 1.253608 7 1 0 -1.936433 2.050208 0.105225 8 1 0 -1.007266 1.321684 -1.281081 9 6 0 0.744253 -1.198860 0.236024 10 6 0 1.466512 0.017657 -0.287794 11 1 0 1.224934 -2.105225 -0.117782 12 1 0 0.768559 -1.213332 1.319934 13 6 0 1.472230 1.182146 0.325161 14 1 0 1.930269 -0.081243 -1.253971 15 1 0 1.937891 2.048876 -0.105289 16 1 0 1.007710 1.320827 1.281481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508637 0.000000 3 H 1.085267 2.143302 0.000000 4 H 1.084262 2.141813 1.752349 0.000000 5 C 2.491428 1.316031 3.326344 2.687688 0.000000 6 H 2.208092 1.076279 2.425643 3.042290 2.073695 7 H 3.476883 2.093109 4.214784 3.747121 1.073912 8 H 2.740718 2.090449 3.707125 2.546028 1.071503 9 C 1.562355 2.524501 2.172069 2.170664 3.301149 10 C 2.524399 2.989074 3.452530 2.752868 3.160695 11 H 2.171973 3.452531 2.462773 2.493628 4.257487 12 H 2.170758 2.753072 2.493853 3.055072 3.669668 13 C 3.301233 3.161007 4.257622 3.669712 3.014381 14 H 3.072767 3.731723 3.992530 2.927915 3.745853 15 H 4.214256 3.983331 5.226150 4.409451 3.524096 16 H 3.423619 2.967407 4.251785 4.042830 2.957205 6 7 8 9 10 6 H 0.000000 7 H 2.420146 0.000000 8 H 3.040243 1.820973 0.000000 9 C 3.073159 4.214218 3.423823 0.000000 10 C 3.732145 3.983185 2.967605 1.508627 0.000000 11 H 3.992744 5.226050 4.252021 1.085233 2.143337 12 H 2.928559 4.409444 4.042912 1.084280 2.141790 13 C 3.746684 3.524328 2.957598 2.491403 1.315972 14 H 4.604100 4.619728 3.255464 2.208118 1.076267 15 H 4.620381 3.880039 3.253497 3.476932 2.093169 16 H 3.255724 3.253238 3.259885 2.740660 2.090783 11 12 13 14 15 11 H 0.000000 12 H 1.752365 0.000000 13 C 3.326284 2.687572 0.000000 14 H 2.425887 3.042398 2.073550 0.000000 15 H 4.214857 3.747080 1.073941 2.420111 0.000000 16 H 3.707150 2.545709 1.072174 3.040630 1.821654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934019 3.2783881 2.1936471 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 226.2715843805 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) = -231.684081995 A.U. after 10 cycles Convg = 0.5964D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001920149 0.001163174 -0.001763665 2 6 -0.001626623 -0.001102835 -0.000060391 3 1 0.000460787 0.000339779 -0.000363591 4 1 0.000322367 0.000268815 0.000108188 5 6 -0.007438511 -0.000348541 0.000200945 6 1 0.000012219 -0.000155997 -0.000077305 7 1 -0.000930413 -0.000256078 -0.000026016 8 1 -0.000225850 0.000092961 -0.000560279 9 6 0.001887470 0.001191629 0.001777261 10 6 0.001643233 -0.001150515 0.000014883 11 1 -0.000438387 0.000328111 0.000357375 12 1 -0.000327607 0.000266474 -0.000124336 13 6 0.007137305 -0.000221482 0.000248449 14 1 0.000019019 -0.000184141 0.000079048 15 1 0.000920157 -0.000278851 0.000052004 16 1 0.000504982 0.000047497 0.000137431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438511 RMS 0.001674414 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= -0.0002736361 Current lowest Hessian eigenvalue = 0.0008680252 Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748166 -1.198063 -0.236851 2 6 0 -1.466447 0.018286 0.287721 3 1 0 -1.224877 -2.104474 0.118071 4 1 0 -0.768915 -1.212612 -1.320016 5 6 0 -1.471208 1.183413 -0.325226 6 1 0 -1.930154 -0.079931 1.253763 7 1 0 -1.937495 2.050158 0.104591 8 1 0 -1.004878 1.321071 -1.281783 9 6 0 0.747292 -1.198562 0.236913 10 6 0 1.466308 0.017252 -0.287858 11 1 0 1.223434 -2.105340 -0.117925 12 1 0 0.768020 -1.213008 1.320063 13 6 0 1.472163 1.182320 0.325315 14 1 0 1.929434 -0.081302 -1.254174 15 1 0 1.938690 2.048781 -0.104769 16 1 0 1.007483 1.320115 1.282009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506854 0.000000 3 H 1.083884 2.143186 0.000000 4 H 1.083461 2.141607 1.752544 0.000000 5 C 2.490387 1.316528 3.326769 2.687705 0.000000 6 H 2.206637 1.076062 2.426106 3.042332 2.073614 7 H 3.475921 2.093783 4.215327 3.747100 1.073971 8 H 2.739310 2.091324 3.707067 2.544935 1.073040 9 C 1.568710 2.526647 2.173534 2.173272 3.303263 10 C 2.526557 2.988703 3.450938 2.752115 3.160748 11 H 2.173592 3.451057 2.459659 2.492276 4.256755 12 H 2.173252 2.752210 2.492215 3.054862 3.669326 13 C 3.303349 3.160984 4.256758 3.669502 3.014405 14 H 3.074353 3.730867 3.990735 2.926651 3.745239 15 H 4.216472 3.983957 5.225643 4.409607 3.524892 16 H 3.424976 2.967103 4.250411 4.042380 2.957330 6 7 8 9 10 6 H 0.000000 7 H 2.420316 0.000000 8 H 3.041042 1.823013 0.000000 9 C 3.074743 4.216608 3.424192 0.000000 10 C 3.731219 3.984043 2.965567 1.506842 0.000000 11 H 3.991106 5.225816 4.249733 1.083913 2.143189 12 H 2.927184 4.409699 4.041574 1.083444 2.141624 13 C 3.745805 3.525285 2.955968 2.490352 1.316586 14 H 4.602845 4.619796 3.252322 2.206598 1.076089 15 H 4.620063 3.881835 3.252616 3.475833 2.093747 16 H 3.254326 3.254562 3.259237 2.739281 2.091042 11 12 13 14 15 11 H 0.000000 12 H 1.752560 0.000000 13 C 3.326715 2.687552 0.000000 14 H 2.426155 3.042423 2.073795 0.000000 15 H 4.215268 3.746983 1.073953 2.420428 0.000000 16 H 3.706776 2.544701 1.072464 3.040755 1.822431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6933376 3.2763131 2.1929730 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 226.2324168812 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) = -231.684089246 A.U. after 9 cycles Convg = 0.6329D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643498 0.001429737 -0.000811479 2 6 -0.002224557 -0.000198851 -0.000362167 3 1 -0.000253101 -0.000255774 -0.000213366 4 1 0.000051509 0.000240277 -0.000336361 5 6 -0.006772472 -0.000792290 -0.000519780 6 1 -0.000124021 -0.000215183 0.000043271 7 1 -0.000743255 -0.000273031 -0.000046863 8 1 -0.000934503 0.000065296 0.000396692 9 6 -0.001619262 0.001413704 0.000795228 10 6 0.002213328 -0.000150077 0.000409677 11 1 0.000236634 -0.000244892 0.000219079 12 1 -0.000048755 0.000242511 0.000349104 13 6 0.007031328 -0.000914018 0.000112335 14 1 0.000097278 -0.000187973 -0.000032132 15 1 0.000760150 -0.000260898 0.000031648 16 1 0.000686201 0.000101462 -0.000034886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031328 RMS 0.001591091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181036 Magnitude of corrector gradient = 0.0111778245 Magnitude of analytic gradient = 0.0110234039 Magnitude of difference = 0.0037688505 Angle between gradients (degrees)= 19.5315 Pt 19 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747223 -1.198057 -0.236797 2 6 0 -1.466591 0.018493 0.287629 3 1 0 -1.226411 -2.104599 0.117219 4 1 0 -0.769411 -1.212224 -1.320505 5 6 0 -1.470981 1.183221 -0.325171 6 1 0 -1.929963 -0.080095 1.253872 7 1 0 -1.936662 2.049933 0.104889 8 1 0 -1.006963 1.320945 -1.281447 9 6 0 0.746360 -1.198567 0.236861 10 6 0 1.466471 0.017469 -0.287698 11 1 0 1.224870 -2.105467 -0.117112 12 1 0 0.768591 -1.212638 1.320575 13 6 0 1.472024 1.182105 0.325165 14 1 0 1.929235 -0.081273 -1.254202 15 1 0 1.938110 2.048576 -0.104992 16 1 0 1.007941 1.320089 1.281843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507483 0.000000 3 H 1.084789 2.143419 0.000000 4 H 1.084028 2.141686 1.752779 0.000000 5 C 2.490406 1.316106 3.326453 2.687201 0.000000 6 H 2.206990 1.076131 2.426022 3.042370 2.073646 7 H 3.475767 2.093110 4.214825 3.746451 1.073778 8 H 2.739367 2.090368 3.706586 2.544583 1.071795 9 C 1.566889 2.526057 2.174174 2.173277 3.302332 10 C 2.525972 2.988955 3.452354 2.752817 3.160540 11 H 2.174137 3.452388 2.462457 2.494633 4.257508 12 H 2.173318 2.752944 2.494733 3.056264 3.669374 13 C 3.302428 3.160832 4.257607 3.669478 3.014003 14 H 3.073393 3.730795 3.991584 2.926795 3.744798 15 H 4.215331 3.983388 5.226130 4.409190 3.524091 16 H 3.424606 2.967478 4.251725 4.042747 2.957412 6 7 8 9 10 6 H 0.000000 7 H 2.420171 0.000000 8 H 3.040178 1.821453 0.000000 9 C 3.073760 4.215303 3.424521 0.000000 10 C 3.731182 3.983259 2.967232 1.507470 0.000000 11 H 3.991830 5.226081 4.251712 1.084775 2.143438 12 H 2.927337 4.409157 4.042543 1.084033 2.141667 13 C 3.745552 3.524314 2.957339 2.490379 1.316059 14 H 4.602591 4.618910 3.253954 2.206991 1.076119 15 H 4.619495 3.880452 3.253759 3.475784 2.093137 16 H 3.254624 3.254011 3.260413 2.739350 2.090581 11 12 13 14 15 11 H 0.000000 12 H 1.752791 0.000000 13 C 3.326383 2.687090 0.000000 14 H 2.426203 3.042459 2.073540 0.000000 15 H 4.214847 3.746403 1.073798 2.420129 0.000000 16 H 3.706557 2.544306 1.072215 3.040415 1.821872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940674 3.2769753 2.1933829 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 226.2505262058 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) = -231.684091445 A.U. after 9 cycles Convg = 0.3363D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337094 0.001076975 -0.001188890 2 6 -0.001890322 -0.000821715 -0.000089052 3 1 0.000202626 0.000177135 -0.000320050 4 1 0.000240957 0.000245216 0.000018384 5 6 -0.007327998 -0.000497368 -0.000021718 6 1 -0.000086400 -0.000161268 0.000000749 7 1 -0.000856521 -0.000147885 0.000028984 8 1 -0.000388964 0.000129279 -0.000386628 9 6 -0.000353820 0.001093872 0.001194195 10 6 0.001896505 -0.000859903 0.000058398 11 1 -0.000193116 0.000172200 0.000316687 12 1 -0.000242117 0.000244121 -0.000024369 13 6 0.007153631 -0.000409670 0.000311563 14 1 0.000105701 -0.000178973 -0.000005262 15 1 0.000849479 -0.000162998 -0.000012323 16 1 0.000553264 0.000100984 0.000119332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327998 RMS 0.001595739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037214 Magnitude of corrector gradient = 0.0110484023 Magnitude of analytic gradient = 0.0110556061 Magnitude of difference = 0.0016862660 Angle between gradients (degrees)= 8.7504 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002815526 Current lowest Hessian eigenvalue = 0.0000901062 Pt 19 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746197 -1.198134 -0.236363 2 6 0 -1.466407 0.018474 0.287786 3 1 0 -1.225289 -2.104314 0.117853 4 1 0 -0.768676 -1.212539 -1.319914 5 6 0 -1.471241 1.183263 -0.325160 6 1 0 -1.929647 -0.079877 1.254062 7 1 0 -1.936031 2.050197 0.105272 8 1 0 -1.005854 1.321268 -1.281553 9 6 0 0.745325 -1.198650 0.236427 10 6 0 1.466302 0.017442 -0.287846 11 1 0 1.223795 -2.105171 -0.117772 12 1 0 0.767832 -1.213015 1.319972 13 6 0 1.472155 1.182175 0.325167 14 1 0 1.929146 -0.081157 -1.254310 15 1 0 1.937462 2.048841 -0.105292 16 1 0 1.007364 1.320304 1.281689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507836 0.000000 3 H 1.084509 2.143185 0.000000 4 H 1.083879 2.141709 1.752407 0.000000 5 C 2.490909 1.316229 3.326397 2.687564 0.000000 6 H 2.207356 1.076082 2.425991 3.042388 2.073548 7 H 3.476216 2.093265 4.214887 3.746908 1.073720 8 H 2.739933 2.090982 3.706899 2.545172 1.072529 9 C 1.564662 2.525032 2.172005 2.171311 3.301826 10 C 2.524960 2.988667 3.451246 2.751935 3.160647 11 H 2.172015 3.451309 2.460393 2.492364 4.256763 12 H 2.171332 2.752053 2.492395 3.054481 3.669067 13 C 3.301858 3.160813 4.256781 3.669096 3.014383 14 H 3.072672 3.730652 3.990796 2.926188 3.744959 15 H 4.214504 3.982866 5.225081 4.408524 3.523751 16 H 3.423739 2.966841 4.250560 4.042023 2.957064 6 7 8 9 10 6 H 0.000000 7 H 2.420119 0.000000 8 H 3.040714 1.822046 0.000000 9 C 3.072899 4.214484 3.423577 0.000000 10 C 3.730873 3.982776 2.966306 1.507829 0.000000 11 H 3.990983 5.225068 4.250436 1.084515 2.143180 12 H 2.926557 4.408506 4.041841 1.083873 2.141719 13 C 3.745380 3.523854 2.956590 2.490879 1.316214 14 H 4.602414 4.618520 3.252963 2.207378 1.076104 15 H 4.618854 3.879212 3.252086 3.476227 2.093298 16 H 3.253814 3.252734 3.259335 2.739775 2.090816 11 12 13 14 15 11 H 0.000000 12 H 1.752413 0.000000 13 C 3.326337 2.687496 0.000000 14 H 2.426082 3.042479 2.073547 0.000000 15 H 4.214889 3.746880 1.073740 2.420165 0.000000 16 H 3.706645 2.544905 1.072401 3.040570 1.821968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937496 3.2782140 2.1938072 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 226.2729332678 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) = -231.684088396 A.U. after 8 cycles Convg = 0.4799D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469856 0.001353516 -0.001411499 2 6 -0.001838542 -0.000692543 -0.000232922 3 1 0.000063111 -0.000004199 -0.000287761 4 1 0.000166808 0.000247661 -0.000111734 5 6 -0.006868718 -0.000610535 -0.000376558 6 1 -0.000114328 -0.000204016 0.000029730 7 1 -0.000950618 -0.000143158 0.000002789 8 1 -0.000703331 0.000053047 0.000068826 9 6 0.000473047 0.001356254 0.001400757 10 6 0.001850040 -0.000701237 0.000204336 11 1 -0.000067205 -0.000002558 0.000289123 12 1 -0.000166865 0.000249729 0.000115222 13 6 0.006930208 -0.000613334 0.000314274 14 1 0.000105702 -0.000207479 -0.000016910 15 1 0.000940988 -0.000157245 -0.000002140 16 1 0.000649559 0.000076096 0.000014467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930208 RMS 0.001550483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018954 Magnitude of corrector gradient = 0.0107888168 Magnitude of analytic gradient = 0.0107420608 Magnitude of difference = 0.0010185281 Angle between gradients (degrees)= 5.4171 Pt 19 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748159 -1.198028 -0.236868 2 6 0 -1.466478 0.018368 0.287648 3 1 0 -1.225722 -2.104458 0.117959 4 1 0 -0.769310 -1.212755 -1.320226 5 6 0 -1.471126 1.183317 -0.325310 6 1 0 -1.929811 -0.079698 1.253947 7 1 0 -1.936649 2.050370 0.104550 8 1 0 -1.005456 1.320547 -1.281735 9 6 0 0.747288 -1.198528 0.236925 10 6 0 1.466344 0.017327 -0.287776 11 1 0 1.224187 -2.105332 -0.117836 12 1 0 0.768481 -1.213135 1.320290 13 6 0 1.472138 1.182231 0.325382 14 1 0 1.929041 -0.081029 -1.254337 15 1 0 1.937935 2.048980 -0.104700 16 1 0 1.007345 1.319725 1.282068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506891 0.000000 3 H 1.084244 2.143163 0.000000 4 H 1.083664 2.141721 1.752662 0.000000 5 C 2.490243 1.316376 3.326586 2.687669 0.000000 6 H 2.206693 1.076117 2.426080 3.042524 2.073560 7 H 3.475797 2.093709 4.215233 3.747086 1.073905 8 H 2.738826 2.090736 3.706524 2.544575 1.072581 9 C 1.568708 2.526692 2.174312 2.173704 3.303128 10 C 2.526599 2.988739 3.451639 2.752672 3.160644 11 H 2.174286 3.451695 2.461231 2.493284 4.257108 12 H 2.173745 2.752815 2.493372 3.055671 3.669717 13 C 3.303252 3.160928 4.257205 3.669887 3.014333 14 H 3.074139 3.730569 3.991239 2.926814 3.744702 15 H 4.216116 3.983385 5.225835 4.409716 3.524165 16 H 3.424623 2.966851 4.250502 4.042511 2.957210 6 7 8 9 10 6 H 0.000000 7 H 2.420403 0.000000 8 H 3.040527 1.822512 0.000000 9 C 3.074569 4.216205 3.424059 0.000000 10 C 3.730977 3.983408 2.965827 1.506869 0.000000 11 H 3.991577 5.225916 4.250014 1.084242 2.143175 12 H 2.927433 4.409787 4.041897 1.083671 2.141710 13 C 3.745390 3.524522 2.956421 2.490230 1.316434 14 H 4.602415 4.618765 3.252143 2.206627 1.076105 15 H 4.619161 3.880231 3.252626 3.475724 2.093688 16 H 3.253622 3.253843 3.259518 2.738896 2.090773 11 12 13 14 15 11 H 0.000000 12 H 1.752680 0.000000 13 C 3.326559 2.687518 0.000000 14 H 2.426161 3.042575 2.073667 0.000000 15 H 4.215201 3.746947 1.073868 2.420471 0.000000 16 H 3.706449 2.544385 1.072467 3.040557 1.822344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935890 3.2763625 2.1930817 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 226.2346207706 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) = -231.684086994 A.U. after 8 cycles Convg = 0.8502D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430983 0.001200254 -0.000871338 2 6 -0.002179339 -0.000337255 -0.000198809 3 1 -0.000058991 -0.000082935 -0.000257786 4 1 0.000113473 0.000265010 -0.000200666 5 6 -0.006890265 -0.000696910 -0.000358935 6 1 -0.000104000 -0.000216812 0.000008723 7 1 -0.000798389 -0.000250108 -0.000020740 8 1 -0.000763355 0.000122024 0.000090120 9 6 -0.001433173 0.001196554 0.000881703 10 6 0.002166108 -0.000278450 0.000261344 11 1 0.000062391 -0.000083832 0.000257940 12 1 -0.000116170 0.000263738 0.000195173 13 6 0.006940088 -0.000787755 0.000239904 14 1 0.000106486 -0.000202229 -0.000016425 15 1 0.000818771 -0.000227972 0.000009904 16 1 0.000705382 0.000116681 -0.000020113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940088 RMS 0.001569460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055032 Magnitude of corrector gradient = 0.0106915329 Magnitude of analytic gradient = 0.0108735406 Magnitude of difference = 0.0020737150 Angle between gradients (degrees)= 10.9939 Pt 19 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746566 -1.198073 -0.236489 2 6 0 -1.466575 0.018514 0.287692 3 1 0 -1.226022 -2.104448 0.117537 4 1 0 -0.769160 -1.212384 -1.320225 5 6 0 -1.470962 1.183190 -0.325175 6 1 0 -1.929761 -0.079905 1.254046 7 1 0 -1.936180 2.050072 0.105130 8 1 0 -1.007091 1.321011 -1.281588 9 6 0 0.745699 -1.198589 0.236555 10 6 0 1.466479 0.017491 -0.287730 11 1 0 1.224513 -2.105309 -0.117457 12 1 0 0.768331 -1.212854 1.320283 13 6 0 1.471941 1.182081 0.325144 14 1 0 1.929234 -0.081118 -1.254281 15 1 0 1.937743 2.048710 -0.105145 16 1 0 1.008027 1.320101 1.281800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507734 0.000000 3 H 1.084771 2.143313 0.000000 4 H 1.084066 2.141703 1.752615 0.000000 5 C 2.490588 1.316091 3.326343 2.687271 0.000000 6 H 2.207248 1.076136 2.426042 3.042429 2.073607 7 H 3.475964 2.093104 4.214797 3.746623 1.073812 8 H 2.739687 2.090517 3.706649 2.544836 1.071866 9 C 1.565448 2.525492 2.173115 2.172222 3.301818 10 C 2.525429 2.988965 3.452018 2.752584 3.160509 11 H 2.173109 3.452061 2.461777 2.493732 4.257108 12 H 2.172251 2.752693 2.493789 3.055513 3.669196 13 C 3.301869 3.160722 4.257156 3.669228 3.013900 14 H 3.073011 3.730834 3.991414 2.926678 3.744736 15 H 4.214780 3.983139 5.225679 4.408909 3.523749 16 H 3.424179 2.967496 4.251355 4.042574 2.957448 6 7 8 9 10 6 H 0.000000 7 H 2.420093 0.000000 8 H 3.040284 1.821462 0.000000 9 C 3.073244 4.214682 3.424239 0.000000 10 C 3.731086 3.982940 2.967400 1.507730 0.000000 11 H 3.991583 5.225583 4.251462 1.084771 2.143321 12 H 2.927057 4.408817 4.042564 1.084059 2.141697 13 C 3.745269 3.523791 2.957446 2.490556 1.316022 14 H 4.602559 4.618592 3.254031 2.207280 1.076144 15 H 4.619089 3.879626 3.253553 3.476015 2.093150 16 H 3.254441 3.253577 3.260622 2.739554 2.090549 11 12 13 14 15 11 H 0.000000 12 H 1.752620 0.000000 13 C 3.326267 2.687207 0.000000 14 H 2.426180 3.042515 2.073493 0.000000 15 H 4.214822 3.746621 1.073856 2.420073 0.000000 16 H 3.706511 2.544562 1.072127 3.040352 1.821773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6941502 3.2777649 2.1937104 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 226.2664570716 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) = -231.684087175 A.U. after 9 cycles Convg = 0.3348D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286865 0.001150824 -0.001411790 2 6 -0.001772694 -0.000851942 -0.000089497 3 1 0.000198296 0.000141323 -0.000315683 4 1 0.000227328 0.000248606 0.000021581 5 6 -0.007313008 -0.000445463 -0.000049217 6 1 -0.000086945 -0.000174165 -0.000004650 7 1 -0.000883776 -0.000175522 0.000004545 8 1 -0.000399148 0.000105263 -0.000335037 9 6 0.000278987 0.001163349 0.001400527 10 6 0.001789461 -0.000914053 0.000025125 11 1 -0.000197510 0.000142987 0.000315178 12 1 -0.000227845 0.000249773 -0.000018521 13 6 0.007209298 -0.000343710 0.000261463 14 1 0.000096025 -0.000193170 0.000012462 15 1 0.000862570 -0.000204620 0.000011616 16 1 0.000505826 0.000100519 0.000171898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313008 RMS 0.001603093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049135 Magnitude of corrector gradient = 0.0109390783 Magnitude of analytic gradient = 0.0111065534 Magnitude of difference = 0.0020585966 Angle between gradients (degrees)= 10.6807 Pt 19 Step number 6 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 = 0.31168 NET REACTION COORDINATE UP TO THIS POINT = 5.95737 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747675 -1.193389 -0.241632 2 6 0 -1.474090 0.015954 0.287016 3 1 0 -1.223030 -2.103696 0.104740 4 1 0 -0.761442 -1.200949 -1.324858 5 6 0 -1.498882 1.181152 -0.326488 6 1 0 -1.934690 -0.088836 1.253966 7 1 0 -1.977474 2.040963 0.103890 8 1 0 -1.033328 1.325134 -1.283798 9 6 0 0.746773 -1.193836 0.241690 10 6 0 1.473881 0.014927 -0.287238 11 1 0 1.221426 -2.104538 -0.104621 12 1 0 0.760691 -1.201230 1.324935 13 6 0 1.499918 1.180106 0.326676 14 1 0 1.933730 -0.090276 -1.254491 15 1 0 1.978684 2.039534 -0.104028 16 1 0 1.036196 1.324337 1.284027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 H 1.083788 2.142236 0.000000 4 H 1.083340 2.141696 1.752646 0.000000 5 C 2.491978 1.317075 3.324497 2.686069 0.000000 6 H 2.205868 1.076162 2.426281 3.043623 2.073796 7 H 3.477474 2.094658 4.212765 3.745671 1.074035 8 H 2.740559 2.091813 3.704173 2.541004 1.074204 9 C 1.570660 2.529403 2.174104 2.174589 3.317583 10 C 2.529311 3.003381 3.451889 2.748032 3.193577 11 H 2.174010 3.451908 2.453405 2.497442 4.271423 12 H 2.174709 2.748283 2.497693 3.055862 3.675406 13 C 3.317849 3.193985 4.271657 3.675695 3.069108 14 H 3.071265 3.741759 3.983278 2.915905 3.776313 15 H 4.231282 4.021123 5.240316 4.415818 3.588840 16 H 3.442205 3.001238 4.271561 4.051525 3.006805 6 7 8 9 10 6 H 0.000000 7 H 2.420857 0.000000 8 H 3.041711 1.824692 0.000000 9 C 3.071803 4.231364 3.441088 0.000000 10 C 3.742249 4.021151 2.999312 1.506505 0.000000 11 H 3.983702 5.240383 4.270482 1.083791 2.142245 12 H 2.916768 4.415916 4.050495 1.083360 2.141677 13 C 3.777117 3.589284 3.005328 2.491997 1.317273 14 H 4.610534 4.656704 3.287503 2.205735 1.076153 15 H 4.657102 3.961618 3.312770 3.477327 2.094618 16 H 3.290004 3.314888 3.297978 2.740699 2.091649 11 12 13 14 15 11 H 0.000000 12 H 1.752675 0.000000 13 C 3.324524 2.685840 0.000000 14 H 2.426278 3.043628 2.074162 0.000000 15 H 4.212691 3.745396 1.073936 2.421090 0.000000 16 H 3.704030 2.540880 1.073481 3.041508 1.823865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7127046 3.2132402 2.1699608 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 225.6973134049 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) = -231.685098703 A.U. after 10 cycles Convg = 0.5713D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003112399 0.001326639 -0.000302989 2 6 -0.002401743 0.000651448 -0.000678909 3 1 -0.000358785 -0.000313047 -0.000201349 4 1 -0.000001118 0.000253323 -0.000391400 5 6 -0.005225596 -0.001342853 -0.000643616 6 1 -0.000076328 -0.000226826 0.000019355 7 1 -0.000558396 -0.000362279 -0.000051532 8 1 -0.001375791 0.000026028 0.000946963 9 6 -0.003107004 0.001295401 0.000328124 10 6 0.002377599 0.000843938 0.000855864 11 1 0.000368127 -0.000312625 0.000206001 12 1 -0.000011509 0.000249702 0.000376808 13 6 0.005505149 -0.001658566 0.000046764 14 1 0.000065009 -0.000177387 -0.000026712 15 1 0.000608518 -0.000302267 0.000008769 16 1 0.001079468 0.000049372 -0.000492140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505149 RMS 0.001482395 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744076 -1.193271 -0.240979 2 6 0 -1.474425 0.016526 0.286811 3 1 0 -1.224109 -2.103606 0.103402 4 1 0 -0.761100 -1.199951 -1.325187 5 6 0 -1.497970 1.180526 -0.326001 6 1 0 -1.934151 -0.089405 1.254126 7 1 0 -1.976243 2.039842 0.105197 8 1 0 -1.039504 1.325478 -1.282934 9 6 0 0.743191 -1.193766 0.241033 10 6 0 1.474302 0.015547 -0.286839 11 1 0 1.222648 -2.104440 -0.103312 12 1 0 0.760219 -1.200382 1.325208 13 6 0 1.499024 1.179362 0.325965 14 1 0 1.933550 -0.090491 -1.254366 15 1 0 1.977934 2.038425 -0.105193 16 1 0 1.039944 1.324617 1.283245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508503 0.000000 3 H 1.085237 2.142722 0.000000 4 H 1.084362 2.141772 1.752665 0.000000 5 C 2.492087 1.315670 3.323388 2.684775 0.000000 6 H 2.206839 1.076228 2.425970 3.043389 2.073591 7 H 3.477225 2.092513 4.211161 3.744173 1.073826 8 H 2.741723 2.089644 3.703326 2.541080 1.070945 9 C 1.563426 2.526802 2.171871 2.171629 3.313849 10 C 2.526766 3.004009 3.453190 2.748203 3.192665 11 H 2.171908 3.453244 2.455473 2.499266 4.271107 12 H 2.171611 2.748230 2.499236 3.055978 3.673504 13 C 3.313957 3.192980 4.271167 3.673635 3.067089 14 H 3.068022 3.741787 3.983337 2.914970 3.775271 15 H 4.227486 4.020016 5.239562 4.413363 3.587012 16 H 3.441765 3.004337 4.274422 4.052298 3.008562 6 7 8 9 10 6 H 0.000000 7 H 2.419815 0.000000 8 H 3.039566 1.820632 0.000000 9 C 3.068246 4.227292 3.441957 0.000000 10 C 3.742077 4.019667 3.004554 1.508512 0.000000 11 H 3.983514 5.239414 4.274714 1.085255 2.142745 12 H 2.915296 4.413129 4.052330 1.084329 2.141750 13 C 3.775969 3.587012 3.008992 2.492034 1.315524 14 H 4.609950 4.655450 3.293150 2.206895 1.076225 15 H 4.656159 3.959771 3.316670 3.477286 2.092528 16 H 3.293258 3.316132 3.302935 2.741628 2.089856 11 12 13 14 15 11 H 0.000000 12 H 1.752664 0.000000 13 C 3.323254 2.684679 0.000000 14 H 2.426169 3.043479 2.073351 0.000000 15 H 4.211151 3.744162 1.073891 2.419680 0.000000 16 H 3.703290 2.540793 1.071559 3.039824 1.821292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7160818 3.2168372 2.1719359 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 225.8047934853 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) = -231.685108029 A.U. after 9 cycles Convg = 0.9214D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873194 0.001031989 -0.001570935 2 6 -0.001245071 -0.001440851 0.000099489 3 1 0.000334004 0.000332577 -0.000364444 4 1 0.000297750 0.000220442 0.000184093 5 6 -0.007058529 -0.000060426 0.000551290 6 1 -0.000035608 -0.000079506 -0.000020837 7 1 -0.000716750 -0.000161834 0.000065482 8 1 0.000131680 0.000152606 -0.001052487 9 6 0.000866155 0.001049163 0.001531775 10 6 0.001263537 -0.001589810 -0.000202546 11 1 -0.000341727 0.000344731 0.000365507 12 1 -0.000294038 0.000222212 -0.000163493 13 6 0.006805972 0.000180061 -0.000078221 14 1 0.000058636 -0.000114411 0.000024632 15 1 0.000685942 -0.000201865 -0.000032559 16 1 0.000121241 0.000114921 0.000663253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058529 RMS 0.001558176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000335292 Magnitude of corrector gradient = 0.0098835285 Magnitude of analytic gradient = 0.0107953586 Magnitude of difference = 0.0050697107 Angle between gradients (degrees)= 27.9384 Pt 20 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745105 -1.193163 -0.241467 2 6 0 -1.473867 0.016007 0.286901 3 1 0 -1.222811 -2.103555 0.103177 4 1 0 -0.759955 -1.199721 -1.325014 5 6 0 -1.498213 1.180845 -0.325995 6 1 0 -1.933807 -0.089250 1.254091 7 1 0 -1.976875 2.039936 0.105355 8 1 0 -1.036109 1.325900 -1.283780 9 6 0 0.744213 -1.193648 0.241514 10 6 0 1.473729 0.014980 -0.287018 11 1 0 1.221313 -2.104386 -0.103062 12 1 0 0.759071 -1.200103 1.325063 13 6 0 1.499168 1.179751 0.326077 14 1 0 1.933221 -0.090593 -1.254406 15 1 0 1.978228 2.038509 -0.105421 16 1 0 1.038254 1.324959 1.283931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507435 0.000000 3 H 1.084341 2.142271 0.000000 4 H 1.083669 2.141480 1.752394 0.000000 5 C 2.492033 1.316466 3.323750 2.685173 0.000000 6 H 2.206430 1.076141 2.426426 3.043495 2.073537 7 H 3.477136 2.093386 4.211548 3.744626 1.073880 8 H 2.741674 2.091529 3.704007 2.541008 1.073281 9 C 1.565675 2.526897 2.171694 2.171767 3.314929 10 C 2.526838 3.002950 3.451344 2.746321 3.192679 11 H 2.171700 3.451396 2.452810 2.497400 4.270628 12 H 2.171776 2.746400 2.497417 3.054562 3.672905 13 C 3.315055 3.192926 4.270709 3.673095 3.067489 14 H 3.068410 3.741022 3.981908 2.913477 3.775346 15 H 4.228328 4.020123 5.238975 4.412616 3.587462 16 H 3.442114 3.003028 4.273325 4.051439 3.007706 6 7 8 9 10 6 H 0.000000 7 H 2.419686 0.000000 8 H 3.041266 1.823344 0.000000 9 C 3.068680 4.228348 3.441539 0.000000 10 C 3.741281 4.020084 3.001889 1.507422 0.000000 11 H 3.982137 5.239012 4.272811 1.084343 2.142257 12 H 2.913867 4.412589 4.050854 1.083670 2.141487 13 C 3.775830 3.587689 3.006764 2.492014 1.316520 14 H 4.609389 4.655852 3.290021 2.206411 1.076159 15 H 4.656141 3.960716 3.313996 3.477067 2.093362 16 H 3.291508 3.315304 3.300928 2.741619 2.091307 11 12 13 14 15 11 H 0.000000 12 H 1.752409 0.000000 13 C 3.323691 2.685036 0.000000 14 H 2.426473 3.043567 2.073669 0.000000 15 H 4.211473 3.744493 1.073850 2.419766 0.000000 16 H 3.703737 2.540781 1.072852 3.041037 1.822910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7149878 3.2167892 2.1718797 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 225.7848840884 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) = -231.685114096 A.U. after 9 cycles Convg = 0.4313D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703652 0.001227589 -0.001033498 2 6 -0.001821537 -0.000190115 -0.000412113 3 1 -0.000108575 -0.000093050 -0.000257469 4 1 0.000090376 0.000228163 -0.000246304 5 6 -0.005964759 -0.000782120 -0.000426340 6 1 -0.000079778 -0.000197142 0.000030876 7 1 -0.000634700 -0.000200252 -0.000020525 8 1 -0.000854853 0.000009797 0.000438336 9 6 -0.000696457 0.001222760 0.001032609 10 6 0.001821691 -0.000138224 0.000453989 11 1 0.000105346 -0.000095614 0.000259222 12 1 -0.000089968 0.000228218 0.000245648 13 6 0.006141244 -0.000900324 0.000121756 14 1 0.000060802 -0.000179583 -0.000023093 15 1 0.000650326 -0.000181750 0.000003403 16 1 0.000677189 0.000041645 -0.000166498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141244 RMS 0.001376175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067017 Magnitude of corrector gradient = 0.0101259572 Magnitude of analytic gradient = 0.0095344217 Magnitude of difference = 0.0022363218 Angle between gradients (degrees)= 12.6013 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003022888 Current lowest Hessian eigenvalue = 0.0003263072 Pt 20 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746464 -1.193388 -0.241652 2 6 0 -1.474080 0.016359 0.286723 3 1 0 -1.224873 -2.103497 0.103536 4 1 0 -0.761802 -1.200461 -1.325368 5 6 0 -1.498473 1.180790 -0.326376 6 1 0 -1.933816 -0.088763 1.254058 7 1 0 -1.975089 2.040620 0.104783 8 1 0 -1.035975 1.324844 -1.283476 9 6 0 0.745570 -1.193867 0.241697 10 6 0 1.473895 0.015338 -0.286876 11 1 0 1.223270 -2.104360 -0.103412 12 1 0 0.761007 -1.200775 1.325430 13 6 0 1.499597 1.179663 0.326479 14 1 0 1.932820 -0.089998 -1.254539 15 1 0 1.976492 2.039200 -0.104902 16 1 0 1.037623 1.324008 1.283930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507346 0.000000 3 H 1.084586 2.142300 0.000000 4 H 1.083847 2.141688 1.752619 0.000000 5 C 2.491870 1.316201 3.323585 2.685335 0.000000 6 H 2.206162 1.076171 2.425995 3.043505 2.073417 7 H 3.476830 2.093263 4.211476 3.744597 1.073485 8 H 2.740567 2.090358 3.703107 2.540490 1.072705 9 C 1.568373 2.528541 2.174663 2.174375 3.316238 10 C 2.528450 3.003261 3.453293 2.748631 3.192931 11 H 2.174588 3.453310 2.456875 2.500144 4.271979 12 H 2.174458 2.748807 2.500330 3.057070 3.674992 13 C 3.316464 3.193370 4.272186 3.675257 3.068329 14 H 3.069524 3.740825 3.983663 2.915328 3.774938 15 H 4.228808 4.018919 5.239668 4.413977 3.586265 16 H 3.442041 3.002169 4.273173 4.052075 3.007554 6 7 8 9 10 6 H 0.000000 7 H 2.420084 0.000000 8 H 3.040309 1.822508 0.000000 9 C 3.070056 4.228788 3.441506 0.000000 10 C 3.741364 4.018788 3.001244 1.507323 0.000000 11 H 3.984037 5.239629 4.272725 1.084571 2.142333 12 H 2.916116 4.413938 4.051455 1.083866 2.141651 13 C 3.775927 3.586619 3.007018 2.491865 1.316251 14 H 4.609114 4.653929 3.288824 2.206085 1.076141 15 H 4.654622 3.957141 3.312748 3.476784 2.093260 16 H 3.290329 3.313663 3.300210 2.740664 2.090546 11 12 13 14 15 11 H 0.000000 12 H 1.752640 0.000000 13 C 3.323548 2.685126 0.000000 14 H 2.426151 3.043553 2.073485 0.000000 15 H 4.211465 3.744422 1.073463 2.420136 0.000000 16 H 3.703092 2.540229 1.072831 3.040496 1.822589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7142616 3.2148932 2.1709435 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 225.7466278654 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) = -231.685108505 A.U. after 8 cycles Convg = 0.6565D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567518 0.001085205 -0.000751363 2 6 -0.001943702 -0.000527410 -0.000155816 3 1 0.000109508 0.000031948 -0.000263112 4 1 0.000214390 0.000252630 -0.000092006 5 6 -0.005727247 -0.000743722 -0.000337248 6 1 -0.000054334 -0.000173601 0.000030273 7 1 -0.000854863 -0.000031179 0.000103440 8 1 -0.000729654 0.000111600 -0.000003224 9 6 -0.001583364 0.001089013 0.000775203 10 6 0.001932407 -0.000476207 0.000220580 11 1 -0.000094525 0.000027524 0.000259968 12 1 -0.000221606 0.000248517 0.000077157 13 6 0.005665759 -0.000794558 0.000360364 14 1 0.000074271 -0.000166632 -0.000045323 15 1 0.000869533 -0.000018435 -0.000102664 16 1 0.000775908 0.000085306 -0.000076229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727247 RMS 0.001338896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031739 Magnitude of corrector gradient = 0.0093670660 Magnitude of analytic gradient = 0.0092761454 Magnitude of difference = 0.0013133491 Angle between gradients (degrees)= 8.0599 Pt 20 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744136 -1.193205 -0.240949 2 6 0 -1.474185 0.016292 0.286907 3 1 0 -1.222907 -2.103357 0.103895 4 1 0 -0.760516 -1.200177 -1.324867 5 6 0 -1.498024 1.180641 -0.326087 6 1 0 -1.933310 -0.088981 1.254474 7 1 0 -1.975627 2.040356 0.105346 8 1 0 -1.038026 1.325353 -1.283452 9 6 0 0.743254 -1.193697 0.241000 10 6 0 1.474068 0.015300 -0.286950 11 1 0 1.221515 -2.104179 -0.103774 12 1 0 0.759562 -1.200616 1.324885 13 6 0 1.498991 1.179495 0.326079 14 1 0 1.932806 -0.090167 -1.254712 15 1 0 1.977136 2.038944 -0.105386 16 1 0 1.039362 1.324374 1.283672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508140 0.000000 3 H 1.084673 2.142323 0.000000 4 H 1.084065 2.141713 1.752399 0.000000 5 C 2.492135 1.316069 3.323434 2.685101 0.000000 6 H 2.206747 1.076134 2.426153 3.043551 2.073545 7 H 3.477414 2.093142 4.211526 3.744737 1.073941 8 H 2.741590 2.090431 3.703373 2.541068 1.071955 9 C 1.563523 2.526503 2.170730 2.171015 3.313969 10 C 2.526466 3.003583 3.451832 2.747366 3.192629 11 H 2.170824 3.451931 2.453227 2.497346 4.270288 12 H 2.170943 2.747342 2.497186 3.054803 3.673252 13 C 3.314037 3.192859 4.270270 3.673395 3.067152 14 H 3.067642 3.741058 3.982119 2.913937 3.774638 15 H 4.227349 4.019531 5.238581 4.412910 3.586381 16 H 3.441444 3.003754 4.273064 4.051838 3.008373 6 7 8 9 10 6 H 0.000000 7 H 2.419993 0.000000 8 H 3.040221 1.821835 0.000000 9 C 3.067820 4.227271 3.441298 0.000000 10 C 3.741269 4.019346 3.003311 1.508143 0.000000 11 H 3.982309 5.238571 4.273039 1.084703 2.142319 12 H 2.914146 4.412758 4.051575 1.084029 2.141724 13 C 3.775134 3.586471 3.008043 2.492071 1.315969 14 H 4.608999 4.654539 3.290953 2.206801 1.076163 15 H 4.654984 3.958376 3.314853 3.477415 2.093126 16 H 3.291687 3.315304 3.302373 2.741446 2.090334 11 12 13 14 15 11 H 0.000000 12 H 1.752396 0.000000 13 C 3.323294 2.685013 0.000000 14 H 2.426282 3.043668 2.073435 0.000000 15 H 4.211465 3.744718 1.073983 2.419923 0.000000 16 H 3.703129 2.540780 1.072023 3.040158 1.821953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156152 3.2174977 2.1722420 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 225.8101870014 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) = -231.685107155 A.U. after 9 cycles Convg = 0.3724D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528314 0.001221514 -0.001478772 2 6 -0.001383192 -0.000790543 -0.000160994 3 1 0.000059678 0.000032844 -0.000304787 4 1 0.000185904 0.000230426 -0.000011419 5 6 -0.006557815 -0.000379275 0.000182059 6 1 -0.000096425 -0.000154454 0.000026208 7 1 -0.000693593 -0.000258464 -0.000003069 8 1 -0.000309399 0.000092481 -0.000416728 9 6 0.000541093 0.001223451 0.001437701 10 6 0.001398496 -0.000895429 0.000078538 11 1 -0.000079817 0.000045857 0.000308003 12 1 -0.000176915 0.000235182 0.000035915 13 6 0.006545226 -0.000253296 -0.000074230 14 1 0.000086800 -0.000168222 -0.000009566 15 1 0.000676157 -0.000283355 0.000017014 16 1 0.000332118 0.000101283 0.000374129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557815 RMS 0.001452759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087700 Magnitude of corrector gradient = 0.0092859963 Magnitude of analytic gradient = 0.0100650121 Magnitude of difference = 0.0025145203 Angle between gradients (degrees)= 14.2056 Pt 20 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745951 -1.193209 -0.241489 2 6 0 -1.473883 0.016123 0.286803 3 1 0 -1.223608 -2.103534 0.103656 4 1 0 -0.760823 -1.200321 -1.325064 5 6 0 -1.498194 1.180820 -0.326249 6 1 0 -1.933707 -0.088793 1.254155 7 1 0 -1.976273 2.040374 0.104821 8 1 0 -1.035876 1.325148 -1.283880 9 6 0 0.745064 -1.193685 0.241535 10 6 0 1.473701 0.015091 -0.286968 11 1 0 1.222014 -2.104385 -0.103524 12 1 0 0.760012 -1.200629 1.325139 13 6 0 1.499249 1.179722 0.326371 14 1 0 1.932778 -0.090091 -1.254626 15 1 0 1.977533 2.038963 -0.104968 16 1 0 1.038040 1.324268 1.284272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507137 0.000000 3 H 1.084422 2.142225 0.000000 4 H 1.083701 2.141567 1.752485 0.000000 5 C 2.491800 1.316413 3.323733 2.685365 0.000000 6 H 2.206229 1.076204 2.426328 3.043604 2.073467 7 H 3.477022 2.093587 4.211708 3.744863 1.073878 8 H 2.740941 2.091038 3.703560 2.540737 1.073138 9 C 1.567303 2.527728 2.173133 2.173010 3.315548 10 C 2.527630 3.002909 3.452048 2.747357 3.192589 11 H 2.173054 3.452067 2.454383 2.498226 4.271031 12 H 2.173085 2.747528 2.498400 3.055571 3.673945 13 C 3.315749 3.192967 4.271220 3.674203 3.067666 14 H 3.069024 3.740671 3.982669 2.914285 3.774741 15 H 4.228822 4.019656 5.239380 4.413637 3.586927 16 H 3.442131 3.002656 4.273024 4.051925 3.007796 6 7 8 9 10 6 H 0.000000 7 H 2.419945 0.000000 8 H 3.040880 1.823289 0.000000 9 C 3.069528 4.228889 3.441389 0.000000 10 C 3.741160 4.019650 3.001343 1.507105 0.000000 11 H 3.983024 5.239416 4.272354 1.084399 2.142236 12 H 2.915020 4.413675 4.051141 1.083729 2.141545 13 C 3.775593 3.587347 3.006812 2.491797 1.316511 14 H 4.609088 4.654853 3.288870 2.206146 1.076187 15 H 4.655358 3.959367 3.313608 3.476932 2.093568 16 H 3.290734 3.315116 3.300990 2.741026 2.091062 11 12 13 14 15 11 H 0.000000 12 H 1.752512 0.000000 13 C 3.323706 2.685159 0.000000 14 H 2.426437 3.043659 2.073626 0.000000 15 H 4.211667 3.744665 1.073827 2.420039 0.000000 16 H 3.703442 2.540487 1.072931 3.040884 1.823025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7146699 3.2160511 2.1715507 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 225.7669830946 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) = -231.685107439 A.U. after 9 cycles Convg = 0.4035D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336512 0.001075368 -0.000866162 2 6 -0.001968709 -0.000169713 -0.000258849 3 1 -0.000038428 -0.000040119 -0.000257727 4 1 0.000113930 0.000256382 -0.000205843 5 6 -0.005894023 -0.000751655 -0.000413046 6 1 -0.000056718 -0.000204789 -0.000003941 7 1 -0.000646111 -0.000227443 -0.000008020 8 1 -0.000842940 0.000069389 0.000318096 9 6 -0.001348458 0.001073838 0.000900176 10 6 0.001954444 -0.000066867 0.000353185 11 1 0.000054497 -0.000052131 0.000254692 12 1 -0.000119844 0.000252083 0.000185152 13 6 0.005972961 -0.000901717 0.000205915 14 1 0.000059109 -0.000184709 -0.000007650 15 1 0.000674449 -0.000196920 -0.000006996 16 1 0.000749327 0.000069002 -0.000188982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972961 RMS 0.001371130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064207 Magnitude of corrector gradient = 0.0098097584 Magnitude of analytic gradient = 0.0094994684 Magnitude of difference = 0.0022633585 Angle between gradients (degrees)= 13.3370 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004364493 Current lowest Hessian eigenvalue = 0.0000378515 Pt 20 Step number 6 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 = 0.30932 NET REACTION COORDINATE UP TO THIS POINT = 6.26669 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740388 -1.188193 -0.245763 2 6 0 -1.481678 0.014189 0.286019 3 1 0 -1.220598 -2.102512 0.088407 4 1 0 -0.751642 -1.186748 -1.330329 5 6 0 -1.524957 1.177898 -0.326631 6 1 0 -1.936511 -0.098916 1.254960 7 1 0 -2.014186 2.029861 0.106674 8 1 0 -1.071738 1.330204 -1.285015 9 6 0 0.739513 -1.188723 0.245799 10 6 0 1.481648 0.013217 -0.285911 11 1 0 1.219416 -2.103322 -0.088250 12 1 0 0.750471 -1.187292 1.330280 13 6 0 1.525895 1.176639 0.326461 14 1 0 1.936375 -0.099901 -1.254946 15 1 0 2.015931 2.028415 -0.106676 16 1 0 1.071725 1.329137 1.285315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509313 0.000000 3 H 1.085473 2.141877 0.000000 4 H 1.084625 2.141911 1.752528 0.000000 5 C 2.494087 1.315838 3.320539 2.682718 0.000000 6 H 2.206673 1.076342 2.426473 3.044834 2.073900 7 H 3.478885 2.092525 4.207924 3.742402 1.073750 8 H 2.744478 2.089998 3.700268 2.537629 1.071030 9 C 1.559404 2.526322 2.168367 2.169729 3.325115 10 C 2.526350 3.018013 3.452326 2.741954 3.224564 11 H 2.168664 3.452511 2.446401 2.503584 4.284251 12 H 2.169465 2.741629 2.502996 3.055354 3.676554 13 C 3.325043 3.224658 4.284008 3.676646 3.119972 14 H 3.060701 3.751089 3.972597 2.900406 3.804649 15 H 4.238302 4.055192 5.251451 4.415208 3.648239 16 H 3.459032 3.040978 4.296923 4.061519 3.060065 6 7 8 9 10 6 H 0.000000 7 H 2.419976 0.000000 8 H 3.040014 1.820584 0.000000 9 C 3.060586 4.238101 3.459626 0.000000 10 C 3.751089 4.054853 3.041783 1.509351 0.000000 11 H 3.972623 5.251417 4.297759 1.085535 2.141862 12 H 2.900019 4.414818 4.061773 1.084538 2.141942 13 C 3.804919 3.648077 3.060740 2.493961 1.315488 14 H 4.615070 4.690077 3.330892 2.206863 1.076383 15 H 4.690563 4.035760 3.377822 3.479003 2.092512 16 H 3.330126 3.376841 3.346794 2.744190 2.090079 11 12 13 14 15 11 H 0.000000 12 H 1.752497 0.000000 13 C 3.320250 2.682742 0.000000 14 H 2.426706 3.045025 2.073378 0.000000 15 H 4.207853 3.742593 1.073902 2.419625 0.000000 16 H 3.700036 2.537251 1.071880 3.040180 1.821579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7383797 3.1595922 2.1514690 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 225.3797744679 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) = -231.685996657 A.U. after 10 cycles Convg = 0.4200D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002284010 0.001041260 -0.001909608 2 6 -0.000796731 -0.001264576 -0.000098318 3 1 0.000296927 0.000385207 -0.000404769 4 1 0.000344371 0.000194386 0.000316018 5 6 -0.006323310 -0.000302890 0.000856693 6 1 0.000002664 -0.000022341 -0.000062377 7 1 -0.000673102 -0.000142232 0.000109873 8 1 0.000242990 0.000087802 -0.001119923 9 6 0.002311519 0.001072511 0.001810794 10 6 0.000828359 -0.001625373 -0.000185604 11 1 -0.000349847 0.000413365 0.000406111 12 1 -0.000314847 0.000206443 -0.000254600 13 6 0.006028252 0.000217535 -0.000077317 14 1 -0.000003614 -0.000089017 0.000087577 15 1 0.000603566 -0.000232032 -0.000045994 16 1 0.000086811 0.000059950 0.000571443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006323310 RMS 0.001489090 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744132 -1.188105 -0.246828 2 6 0 -1.481264 0.013736 0.285920 3 1 0 -1.221129 -2.102507 0.088010 4 1 0 -0.750984 -1.186819 -1.330235 5 6 0 -1.525365 1.178156 -0.326669 6 1 0 -1.936635 -0.098239 1.254592 7 1 0 -2.014511 2.030096 0.106753 8 1 0 -1.067187 1.329869 -1.285898 9 6 0 0.743244 -1.188586 0.246867 10 6 0 1.481111 0.012654 -0.286091 11 1 0 1.219458 -2.103351 -0.087895 12 1 0 0.750197 -1.187132 1.330338 13 6 0 1.526333 1.177095 0.326811 14 1 0 1.935919 -0.099681 -1.254988 15 1 0 2.015696 2.028688 -0.106839 16 1 0 1.069768 1.328874 1.286137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507185 0.000000 3 H 1.084331 2.141337 0.000000 4 H 1.083430 2.141634 1.752411 0.000000 5 C 2.493169 1.316467 3.320734 2.683266 0.000000 6 H 2.205478 1.076210 2.426923 3.045013 2.073334 7 H 3.477887 2.093360 4.208113 3.742989 1.073740 8 H 2.743032 2.091477 3.700342 2.536861 1.073809 9 C 1.567170 2.528940 2.172384 2.172550 3.328213 10 C 2.528848 3.017095 3.451950 2.740660 3.224739 11 H 2.172238 3.451912 2.446918 2.503215 4.284782 12 H 2.172665 2.740860 2.503481 3.054865 3.676744 13 C 3.328400 3.225013 4.285016 3.676964 3.120881 14 H 3.063287 3.750253 3.972646 2.899479 3.804620 15 H 4.240756 4.055000 5.251836 4.414828 3.648404 16 H 3.460549 3.039373 4.296289 4.060696 3.059179 6 7 8 9 10 6 H 0.000000 7 H 2.419382 0.000000 8 H 3.041303 1.824066 0.000000 9 C 3.063677 4.240843 3.459717 0.000000 10 C 3.750599 4.055092 3.037843 1.507139 0.000000 11 H 3.972867 5.251840 4.295457 1.084270 2.141313 12 H 2.900085 4.414898 4.059911 1.083495 2.141627 13 C 3.805181 3.648781 3.057861 2.493204 1.316669 14 H 4.614615 4.690008 3.326140 2.205393 1.076211 15 H 4.690228 4.035863 3.373825 3.477801 2.093396 16 H 3.328079 3.375713 3.343941 2.743046 2.091300 11 12 13 14 15 11 H 0.000000 12 H 1.752441 0.000000 13 C 3.320765 2.683100 0.000000 14 H 2.426956 3.045062 2.073645 0.000000 15 H 4.208100 3.742789 1.073658 2.419621 0.000000 16 H 3.700072 2.536605 1.073216 3.041101 1.823432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7370703 3.1569292 2.1502542 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 225.3088193796 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) = -231.686008433 A.U. after 9 cycles Convg = 0.7905D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001852659 0.001076871 -0.000551171 2 6 -0.001821488 -0.000019335 -0.000436611 3 1 -0.000144646 -0.000123597 -0.000245987 4 1 0.000005435 0.000243279 -0.000399201 5 6 -0.004820063 -0.000820596 -0.000551863 6 1 -0.000028681 -0.000191967 0.000040534 7 1 -0.000575634 -0.000141956 0.000009163 8 1 -0.000994810 -0.000009496 0.000616260 9 6 -0.001873590 0.001077017 0.000622287 10 6 0.001816859 0.000202021 0.000581294 11 1 0.000176797 -0.000158222 0.000238947 12 1 -0.000014311 0.000236898 0.000353708 13 6 0.005046251 -0.001150190 0.000057706 14 1 0.000010813 -0.000155345 -0.000044979 15 1 0.000616258 -0.000096307 -0.000044621 16 1 0.000748153 0.000030924 -0.000245466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046251 RMS 0.001220933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000257786 Magnitude of corrector gradient = 0.0089128245 Magnitude of analytic gradient = 0.0084588701 Magnitude of difference = 0.0043488303 Angle between gradients (degrees)= 28.8435 Pt 21 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742669 -1.188081 -0.246628 2 6 0 -1.481456 0.013965 0.285814 3 1 0 -1.221810 -2.102544 0.087110 4 1 0 -0.751579 -1.186110 -1.330819 5 6 0 -1.524838 1.177933 -0.326549 6 1 0 -1.936118 -0.098538 1.254805 7 1 0 -2.014139 2.029842 0.106948 8 1 0 -1.070475 1.329541 -1.285478 9 6 0 0.741787 -1.188578 0.246674 10 6 0 1.481352 0.012955 -0.285850 11 1 0 1.220342 -2.103400 -0.086993 12 1 0 0.750703 -1.186532 1.330845 13 6 0 1.525864 1.176762 0.326529 14 1 0 1.935491 -0.099707 -1.255056 15 1 0 2.015710 2.028407 -0.106992 16 1 0 1.071285 1.328659 1.285815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508051 0.000000 3 H 1.084989 2.141614 0.000000 4 H 1.084229 2.141589 1.752567 0.000000 5 C 2.493230 1.315937 3.320312 2.682384 0.000000 6 H 2.205839 1.076252 2.426889 3.044897 2.073453 7 H 3.478028 2.092726 4.207707 3.742136 1.073818 8 H 2.743189 2.090120 3.699474 2.536188 1.071903 9 C 1.564275 2.527934 2.171752 2.172241 3.326641 10 C 2.527902 3.017455 3.452755 2.741477 3.224284 11 H 2.171797 3.452816 2.448350 2.505393 4.284920 12 H 2.172230 2.741500 2.505347 3.056355 3.676376 13 C 3.326745 3.224551 4.284960 3.676508 3.119822 14 H 3.061703 3.750031 3.972570 2.899372 3.803730 15 H 4.239568 4.054928 5.252044 4.414607 3.647874 16 H 3.460172 3.040544 4.297480 4.061239 3.059785 6 7 8 9 10 6 H 0.000000 7 H 2.419434 0.000000 8 H 3.040030 1.822025 0.000000 9 C 3.061975 4.239443 3.460159 0.000000 10 C 3.750353 4.054699 3.040473 1.508051 0.000000 11 H 3.972799 5.251968 4.297591 1.085011 2.141641 12 H 2.899745 4.414447 4.061091 1.084210 2.141570 13 C 3.804393 3.647956 3.059883 2.493188 1.315841 14 H 4.613974 4.689308 3.328590 2.205847 1.076241 15 H 4.689917 4.035524 3.376653 3.478066 2.092743 16 H 3.329013 3.376570 3.346444 2.743148 2.090302 11 12 13 14 15 11 H 0.000000 12 H 1.752562 0.000000 13 C 3.320212 2.682291 0.000000 14 H 2.427054 3.044962 2.073301 0.000000 15 H 4.207711 3.742118 1.073866 2.419370 0.000000 16 H 3.699439 2.535939 1.072354 3.040247 1.822497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7383395 3.1582869 2.1510405 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 225.3474417260 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) = -231.686011227 A.U. after 9 cycles Convg = 0.4741D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124980 0.000949608 -0.001267604 2 6 -0.001271798 -0.000835561 -0.000068160 3 1 0.000177163 0.000178084 -0.000296644 4 1 0.000249202 0.000201630 0.000101427 5 6 -0.005911442 -0.000359067 0.000323935 6 1 -0.000021887 -0.000103999 0.000008454 7 1 -0.000562480 -0.000159979 0.000043725 8 1 -0.000158528 0.000126041 -0.000566917 9 6 -0.000122548 0.000953917 0.001249052 10 6 0.001271308 -0.000933309 0.000001710 11 1 -0.000186282 0.000191931 0.000296168 12 1 -0.000247819 0.000203769 -0.000089518 13 6 0.005741192 -0.000191653 0.000016040 14 1 0.000042445 -0.000125146 -0.000010668 15 1 0.000541367 -0.000189434 -0.000020076 16 1 0.000335127 0.000093169 0.000279074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911442 RMS 0.001289315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076243 Magnitude of corrector gradient = 0.0086629987 Magnitude of analytic gradient = 0.0089326360 Magnitude of difference = 0.0024598314 Angle between gradients (degrees)= 15.9767 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002647812 Current lowest Hessian eigenvalue = 0.0002151738 Pt 21 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741806 -1.188094 -0.246256 2 6 0 -1.481154 0.013867 0.286077 3 1 0 -1.220262 -2.102263 0.087959 4 1 0 -0.750678 -1.186507 -1.330104 5 6 0 -1.525239 1.177983 -0.326592 6 1 0 -1.935589 -0.098284 1.255134 7 1 0 -2.013235 2.030224 0.107156 8 1 0 -1.068370 1.329777 -1.285693 9 6 0 0.740941 -1.188595 0.246306 10 6 0 1.481117 0.012833 -0.286081 11 1 0 1.218877 -2.103079 -0.087841 12 1 0 0.749700 -1.186978 1.330131 13 6 0 1.526070 1.176876 0.326550 14 1 0 1.935466 -0.099617 -1.255187 15 1 0 2.014650 2.028789 -0.107213 16 1 0 1.069808 1.328843 1.285719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508219 0.000000 3 H 1.084584 2.141336 0.000000 4 H 1.083885 2.141620 1.752147 0.000000 5 C 2.493700 1.316234 3.320372 2.682870 0.000000 6 H 2.206122 1.076178 2.426915 3.044946 2.073427 7 H 3.478362 2.093040 4.207924 3.742610 1.073589 8 H 2.743492 2.091045 3.699849 2.536648 1.073147 9 C 1.562420 2.526896 2.169373 2.170253 3.326331 10 C 2.526895 3.017021 3.451229 2.740312 3.224498 11 H 2.169463 3.451296 2.445466 2.502492 4.283987 12 H 2.170159 2.740217 2.502296 3.054175 3.676019 13 C 3.326327 3.224534 4.283925 3.676093 3.120429 14 H 3.061129 3.749889 3.971555 2.898674 3.804080 15 H 4.238599 4.054039 5.250556 4.413686 3.647302 16 H 3.458882 3.039054 4.295525 4.060010 3.058852 6 7 8 9 10 6 H 0.000000 7 H 2.419593 0.000000 8 H 3.040925 1.823026 0.000000 9 C 3.061099 4.238590 3.458732 0.000000 10 C 3.749876 4.054010 3.038659 1.508220 0.000000 11 H 3.971579 5.250597 4.295445 1.084600 2.141298 12 H 2.898561 4.413601 4.059799 1.083861 2.141649 13 C 3.804127 3.647330 3.058402 2.493656 1.316181 14 H 4.613760 4.688757 3.326730 2.206183 1.076218 15 H 4.688797 4.033586 3.373788 3.478343 2.093019 16 H 3.327167 3.374330 3.344244 2.743360 2.090840 11 12 13 14 15 11 H 0.000000 12 H 1.752145 0.000000 13 C 3.320270 2.682859 0.000000 14 H 2.426944 3.045039 2.073386 0.000000 15 H 4.207846 3.742621 1.073600 2.419551 0.000000 16 H 3.699592 2.536493 1.072975 3.040734 1.822885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379523 3.1594301 2.1514842 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 225.3681417361 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) = -231.686008049 A.U. after 8 cycles Convg = 0.7223D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428741 0.001227658 -0.001318513 2 6 -0.001349332 -0.000455624 -0.000347948 3 1 -0.000050145 -0.000057695 -0.000269611 4 1 0.000132801 0.000216650 -0.000151029 5 6 -0.005076246 -0.000696290 -0.000278638 6 1 -0.000066254 -0.000164649 0.000048095 7 1 -0.000727789 -0.000076896 0.000055908 8 1 -0.000704102 0.000004190 0.000195992 9 6 0.000445104 0.001225090 0.001289089 10 6 0.001360271 -0.000507708 0.000289792 11 1 0.000032237 -0.000055124 0.000272391 12 1 -0.000121379 0.000221435 0.000168801 13 6 0.005165351 -0.000661679 0.000222143 14 1 0.000040288 -0.000168615 -0.000028833 15 1 0.000722304 -0.000083923 -0.000057776 16 1 0.000625632 0.000033179 -0.000089864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165351 RMS 0.001181781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023712 Magnitude of corrector gradient = 0.0083764097 Magnitude of analytic gradient = 0.0081876187 Magnitude of difference = 0.0010618158 Angle between gradients (degrees)= 7.2340 Pt 21 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744034 -1.188094 -0.246823 2 6 0 -1.481360 0.013893 0.285816 3 1 0 -1.222129 -2.102361 0.087739 4 1 0 -0.751661 -1.186853 -1.330540 5 6 0 -1.525124 1.178013 -0.326710 6 1 0 -1.936116 -0.098006 1.254839 7 1 0 -2.013164 2.030495 0.106831 8 1 0 -1.068544 1.329052 -1.285731 9 6 0 0.743142 -1.188588 0.246861 10 6 0 1.481221 0.012820 -0.285949 11 1 0 1.220438 -2.103238 -0.087659 12 1 0 0.750930 -1.187200 1.330624 13 6 0 1.526159 1.176918 0.326804 14 1 0 1.935367 -0.099360 -1.255187 15 1 0 2.014594 2.029069 -0.106860 16 1 0 1.070074 1.328207 1.286019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507357 0.000000 3 H 1.084615 2.141253 0.000000 4 H 1.083744 2.141695 1.752430 0.000000 5 C 2.492979 1.316161 3.320305 2.683005 0.000000 6 H 2.205525 1.076257 2.426795 3.045112 2.073267 7 H 3.477798 2.093212 4.207921 3.742827 1.073716 8 H 2.742382 2.090411 3.699270 2.536179 1.072846 9 C 1.566977 2.529009 2.173152 2.173162 3.327885 10 C 2.528929 3.017250 3.452786 2.741559 3.224506 11 H 2.173010 3.452744 2.448857 2.504733 4.285075 12 H 2.173306 2.741782 2.505044 3.056071 3.677147 13 C 3.328078 3.224822 4.285313 3.677317 3.120481 14 H 3.062895 3.749872 3.973065 2.899730 3.803781 15 H 4.240254 4.054235 5.251947 4.414941 3.647222 16 H 3.460111 3.039349 4.296378 4.060865 3.059167 6 7 8 9 10 6 H 0.000000 7 H 2.419582 0.000000 8 H 3.040340 1.823063 0.000000 9 C 3.063302 4.240204 3.459705 0.000000 10 C 3.750267 4.054135 3.038639 1.507325 0.000000 11 H 3.973297 5.251834 4.295978 1.084573 2.141268 12 H 2.900398 4.414912 4.060458 1.083792 2.141654 13 C 3.804475 3.647436 3.058740 2.493016 1.316286 14 H 4.613959 4.688526 3.326375 2.205440 1.076223 15 H 4.689006 4.033423 3.374240 3.477790 2.093279 16 H 3.327497 3.374915 3.344784 2.742443 2.090542 11 12 13 14 15 11 H 0.000000 12 H 1.752453 0.000000 13 C 3.320342 2.682851 0.000000 14 H 2.426886 3.045112 2.073411 0.000000 15 H 4.207970 3.742671 1.073682 2.419740 0.000000 16 H 3.699245 2.535964 1.072845 3.040462 1.823030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7375658 3.1572172 2.1504858 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 225.3190727680 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) = -231.686006144 A.U. after 8 cycles Convg = 0.7875D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001502605 0.000932823 -0.000730770 2 6 -0.001664599 -0.000371030 -0.000152882 3 1 0.000051915 -0.000007132 -0.000253946 4 1 0.000118731 0.000254553 -0.000193504 5 6 -0.005182358 -0.000579390 -0.000173305 6 1 -0.000008595 -0.000171200 0.000014829 7 1 -0.000634297 -0.000151549 0.000036633 8 1 -0.000619224 0.000102835 -0.000009528 9 6 -0.001529720 0.000939625 0.000784960 10 6 0.001659448 -0.000229362 0.000256568 11 1 -0.000022189 -0.000025785 0.000247955 12 1 -0.000132201 0.000247417 0.000157799 13 6 0.005164984 -0.000739651 0.000083427 14 1 0.000026911 -0.000159032 -0.000033006 15 1 0.000649994 -0.000134510 -0.000046541 16 1 0.000618594 0.000091387 0.000011310 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182358 RMS 0.001206061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061059 Magnitude of corrector gradient = 0.0081298397 Magnitude of analytic gradient = 0.0083558390 Magnitude of difference = 0.0019978238 Angle between gradients (degrees)= 13.8326 Pt 21 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741890 -1.188020 -0.246260 2 6 0 -1.481378 0.013897 0.285955 3 1 0 -1.220641 -2.102379 0.087709 4 1 0 -0.751118 -1.186293 -1.330405 5 6 0 -1.524783 1.177908 -0.326572 6 1 0 -1.935559 -0.098267 1.255171 7 1 0 -2.013678 2.030128 0.107045 8 1 0 -1.070054 1.329524 -1.285768 9 6 0 0.741013 -1.188525 0.246303 10 6 0 1.481344 0.012884 -0.285936 11 1 0 1.219299 -2.103211 -0.087596 12 1 0 0.750123 -1.186791 1.330399 13 6 0 1.525668 1.176750 0.326505 14 1 0 1.935397 -0.099537 -1.255216 15 1 0 2.015252 2.028666 -0.107053 16 1 0 1.071010 1.328611 1.285840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508210 0.000000 3 H 1.084800 2.141474 0.000000 4 H 1.084186 2.141578 1.752345 0.000000 5 C 2.493389 1.316053 3.320304 2.682478 0.000000 6 H 2.206060 1.076216 2.427043 3.044980 2.073468 7 H 3.478325 2.092974 4.207957 3.742417 1.073928 8 H 2.743410 2.090545 3.699605 2.536346 1.072298 9 C 1.562569 2.527135 2.169878 2.170823 3.325962 10 C 2.527155 3.017413 3.451764 2.740954 3.224241 11 H 2.170026 3.451860 2.446230 2.503569 4.284021 12 H 2.170704 2.740823 2.503296 3.055095 3.675943 13 C 3.325961 3.224313 4.283915 3.676014 3.119577 14 H 3.061153 3.749990 3.971826 2.898975 3.803563 15 H 4.238901 4.054648 5.251140 4.414222 3.647442 16 H 3.459388 3.040218 4.296379 4.060743 3.059530 6 7 8 9 10 6 H 0.000000 7 H 2.419580 0.000000 8 H 3.040405 1.822416 0.000000 9 C 3.061129 4.238802 3.459448 0.000000 10 C 3.750012 4.054489 3.040204 1.508228 0.000000 11 H 3.971895 5.251144 4.296560 1.084849 2.141463 12 H 2.898867 4.414041 4.060692 1.084135 2.141598 13 C 3.803706 3.647380 3.059500 2.493319 1.315915 14 H 4.613713 4.688968 3.328045 2.206130 1.076247 15 H 4.689180 4.034615 3.375986 3.478342 2.092948 16 H 3.328119 3.375941 3.346240 2.743266 2.090452 11 12 13 14 15 11 H 0.000000 12 H 1.752330 0.000000 13 C 3.320163 2.682462 0.000000 14 H 2.427106 3.045062 2.073313 0.000000 15 H 4.207888 3.742457 1.073977 2.419483 0.000000 16 H 3.699421 2.536179 1.072427 3.040352 1.822587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385136 3.1594204 2.1515817 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 225.3703839072 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) = -231.686005096 A.U. after 8 cycles Convg = 0.9839D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504732 0.001077303 -0.001497979 2 6 -0.001163603 -0.000663130 -0.000161614 3 1 0.000051971 0.000061346 -0.000286423 4 1 0.000201065 0.000203132 0.000050674 5 6 -0.005786772 -0.000386794 0.000182804 6 1 -0.000059608 -0.000134053 0.000016526 7 1 -0.000554754 -0.000239274 -0.000001127 8 1 -0.000305138 0.000074200 -0.000309607 9 6 0.000530722 0.001072277 0.001440343 10 6 0.001172245 -0.000812519 0.000050163 11 1 -0.000083819 0.000083576 0.000291735 12 1 -0.000188830 0.000210502 -0.000014393 13 6 0.005760312 -0.000206453 -0.000005582 14 1 0.000049015 -0.000150866 0.000001510 15 1 0.000531098 -0.000268243 0.000015857 16 1 0.000350826 0.000078996 0.000227113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786772 RMS 0.001286219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072317 Magnitude of corrector gradient = 0.0084670998 Magnitude of analytic gradient = 0.0089111879 Magnitude of difference = 0.0023683416 Angle between gradients (degrees)= 15.3910 Pt 21 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742969 -1.188114 -0.246553 2 6 0 -1.481101 0.013851 0.285934 3 1 0 -1.221150 -2.102348 0.087877 4 1 0 -0.751062 -1.186757 -1.330270 5 6 0 -1.525133 1.178029 -0.326688 6 1 0 -1.935714 -0.098034 1.255011 7 1 0 -2.012921 2.030407 0.107061 8 1 0 -1.068077 1.329434 -1.285885 9 6 0 0.742091 -1.188601 0.246593 10 6 0 1.481005 0.012789 -0.286032 11 1 0 1.219550 -2.103194 -0.087785 12 1 0 0.750254 -1.187128 1.330341 13 6 0 1.526073 1.176947 0.326747 14 1 0 1.935246 -0.099418 -1.255233 15 1 0 2.014306 2.028971 -0.107097 16 1 0 1.069657 1.328587 1.286038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507681 0.000000 3 H 1.084584 2.141284 0.000000 4 H 1.083748 2.141620 1.752264 0.000000 5 C 2.493359 1.316266 3.320413 2.683017 0.000000 6 H 2.205813 1.076243 2.426948 3.045061 2.073326 7 H 3.478031 2.093161 4.207960 3.742774 1.073602 8 H 2.742983 2.090924 3.699700 2.536472 1.073259 9 C 1.564799 2.527850 2.171276 2.171637 3.327146 10 C 2.527803 3.016822 3.451848 2.740706 3.224330 11 H 2.171188 3.451820 2.447013 2.503385 4.284482 12 H 2.171707 2.740818 2.503553 3.054964 3.676561 13 C 3.327272 3.224524 4.284631 3.676703 3.120390 14 H 3.061949 3.749594 3.972217 2.898998 3.803721 15 H 4.239298 4.053770 5.251094 4.414105 3.646910 16 H 3.459513 3.038932 4.295893 4.060424 3.058838 6 7 8 9 10 6 H 0.000000 7 H 2.419506 0.000000 8 H 3.040824 1.823292 0.000000 9 C 3.062169 4.239289 3.459147 0.000000 10 C 3.749808 4.053741 3.038269 1.507654 0.000000 11 H 3.972336 5.251046 4.295534 1.084553 2.141272 12 H 2.899349 4.414077 4.060055 1.083780 2.141602 13 C 3.804105 3.647071 3.058340 2.493365 1.316356 14 H 4.613638 4.688286 3.326035 2.205770 1.076233 15 H 4.688512 4.032917 3.373422 3.477988 2.093183 16 H 3.326930 3.374141 3.344352 2.742988 2.090916 11 12 13 14 15 11 H 0.000000 12 H 1.752283 0.000000 13 C 3.320409 2.682899 0.000000 14 H 2.426989 3.045080 2.073449 0.000000 15 H 4.207944 3.742639 1.073563 2.419609 0.000000 16 H 3.699591 2.536297 1.073102 3.040805 1.823108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7374972 3.1586535 2.1511141 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 225.3447620154 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) = -231.686005554 A.U. after 8 cycles Convg = 0.7881D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621485 0.001059818 -0.000979042 2 6 -0.001594355 -0.000298890 -0.000268730 3 1 -0.000013355 -0.000034474 -0.000259743 4 1 0.000107933 0.000240718 -0.000216479 5 6 -0.004971988 -0.000724440 -0.000359013 6 1 -0.000025589 -0.000180325 0.000018222 7 1 -0.000704148 -0.000089136 0.000047817 8 1 -0.000769457 0.000035131 0.000258453 9 6 -0.000637929 0.001059614 0.001011854 10 6 0.001593764 -0.000197003 0.000340971 11 1 0.000031759 -0.000051395 0.000256774 12 1 -0.000113313 0.000236575 0.000193605 13 6 0.005024407 -0.000862945 0.000203422 14 1 0.000025131 -0.000167947 -0.000025519 15 1 0.000721770 -0.000067340 -0.000062580 16 1 0.000703885 0.000042038 -0.000160013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024407 RMS 0.001158914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030717 Magnitude of corrector gradient = 0.0084540581 Magnitude of analytic gradient = 0.0080291883 Magnitude of difference = 0.0015520405 Angle between gradients (degrees)= 10.3953 Pt 21 Step number 7 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 = 0.30906 NET REACTION COORDINATE UP TO THIS POINT = 6.57576 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739172 -1.182492 -0.251664 2 6 0 -1.488651 0.011381 0.284970 3 1 0 -1.217267 -2.101195 0.071413 4 1 0 -0.740765 -1.172196 -1.335880 5 6 0 -1.551552 1.175047 -0.326901 6 1 0 -1.937447 -0.107797 1.256027 7 1 0 -2.052890 2.019733 0.108658 8 1 0 -1.103451 1.333445 -1.288187 9 6 0 0.738288 -1.183048 0.251660 10 6 0 1.488764 0.010292 -0.284853 11 1 0 1.216001 -2.102051 -0.071317 12 1 0 0.739630 -1.172807 1.335819 13 6 0 1.552298 1.173864 0.326776 14 1 0 1.937901 -0.109229 -1.255722 15 1 0 2.054573 2.018151 -0.108592 16 1 0 1.103864 1.332618 1.287972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508319 0.000000 3 H 1.084883 2.140615 0.000000 4 H 1.084266 2.141808 1.752304 0.000000 5 C 2.494717 1.316231 3.317253 2.680479 0.000000 6 H 2.205440 1.076370 2.428087 3.046798 2.073709 7 H 3.479933 2.093545 4.204962 3.741226 1.074498 8 H 2.745362 2.090707 3.695702 2.532203 1.072360 9 C 1.560840 2.527257 2.167874 2.169792 3.337471 10 C 2.527356 3.031451 3.450783 2.733813 3.256062 11 H 2.168137 3.450895 2.437451 2.508523 4.296982 12 H 2.169574 2.733463 2.508002 3.054431 3.677849 13 C 3.337340 3.255838 4.296709 3.677847 3.171936 14 H 3.053972 3.758928 3.960341 2.882981 3.832539 15 H 4.250834 4.091021 5.263682 4.415707 3.709800 16 H 3.477504 3.077793 4.319576 4.069563 3.111892 6 7 8 9 10 6 H 0.000000 7 H 2.419952 0.000000 8 H 3.040683 1.823076 0.000000 9 C 3.053600 4.250757 3.477911 0.000000 10 C 3.758613 4.090968 3.078472 1.508351 0.000000 11 H 3.960193 5.263758 4.320100 1.084938 2.140559 12 H 2.882248 4.415473 4.069846 1.084208 2.141845 13 C 3.832033 3.709508 3.112326 2.494652 1.316064 14 H 4.618139 4.724451 3.366331 2.205530 1.076381 15 H 4.724199 4.113205 3.439968 3.479952 2.093491 16 H 3.365321 3.439186 3.392467 2.745208 2.090567 11 12 13 14 15 11 H 0.000000 12 H 1.752271 0.000000 13 C 3.317106 2.680571 0.000000 14 H 2.428023 3.046824 2.073480 0.000000 15 H 4.204838 3.741338 1.074545 2.419766 0.000000 16 H 3.695564 2.532215 1.072470 3.040546 1.823237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7628916 3.1025865 2.1311753 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 224.9425397566 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) = -231.686798708 A.U. after 9 cycles Convg = 0.7818D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771104 0.000936797 -0.001563817 2 6 -0.000909343 -0.000312186 -0.000252978 3 1 -0.000046442 0.000074137 -0.000296262 4 1 0.000137821 0.000203576 0.000083006 5 6 -0.005555687 -0.000345418 0.000514546 6 1 -0.000017415 -0.000099261 -0.000057439 7 1 -0.000155404 -0.000551714 -0.000108706 8 1 -0.000162944 0.000080066 -0.000351002 9 6 0.000811930 0.000941673 0.001498822 10 6 0.000906736 -0.000487245 0.000132076 11 1 -0.000003144 0.000094538 0.000299255 12 1 -0.000117260 0.000213239 -0.000040258 13 6 0.005541480 -0.000138565 -0.000318371 14 1 0.000008617 -0.000123849 0.000061037 15 1 0.000127732 -0.000576164 0.000121083 16 1 0.000204426 0.000090377 0.000279006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555687 RMS 0.001234873 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= -0.0000536329 Current lowest Hessian eigenvalue = 0.0007224472 Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741297 -1.182755 -0.252564 2 6 0 -1.488478 0.011542 0.284860 3 1 0 -1.219903 -2.101245 0.070424 4 1 0 -0.741516 -1.172106 -1.336287 5 6 0 -1.552219 1.175039 -0.326914 6 1 0 -1.937554 -0.107571 1.255764 7 1 0 -2.049164 2.019918 0.109776 8 1 0 -1.101208 1.333418 -1.288049 9 6 0 0.740425 -1.183267 0.252587 10 6 0 1.488476 0.010419 -0.284895 11 1 0 1.218203 -2.102125 -0.070373 12 1 0 0.740744 -1.172535 1.336363 13 6 0 1.553086 1.173966 0.326928 14 1 0 1.937468 -0.109101 -1.255766 15 1 0 2.050671 2.018414 -0.109758 16 1 0 1.102123 1.332713 1.287951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507796 0.000000 3 H 1.084900 2.140557 0.000000 4 H 1.083775 2.141750 1.752423 0.000000 5 C 2.494457 1.316076 3.316979 2.680516 0.000000 6 H 2.205018 1.076342 2.427920 3.046715 2.073268 7 H 3.478350 2.092510 4.203951 3.740329 1.073067 8 H 2.744611 2.090784 3.695463 2.531671 1.073441 9 C 1.565464 2.529154 2.172269 2.172739 3.339707 10 C 2.529149 3.030986 3.452635 2.734347 3.256367 11 H 2.172112 3.452521 2.442168 2.511567 4.298936 12 H 2.172841 2.734434 2.511820 3.056166 3.679032 13 C 3.339781 3.256396 4.299101 3.679067 3.173394 14 H 3.055311 3.758350 3.961869 2.883300 3.832714 15 H 4.250054 4.087644 5.263146 4.413626 3.706650 16 H 3.478356 3.076183 4.320445 4.069367 3.110977 6 7 8 9 10 6 H 0.000000 7 H 2.419081 0.000000 8 H 3.040873 1.823134 0.000000 9 C 3.055333 4.250011 3.478343 0.000000 10 C 3.758355 4.087633 3.076215 1.507765 0.000000 11 H 3.961778 5.263019 4.320341 1.084839 2.140539 12 H 2.883388 4.413599 4.069414 1.083829 2.141720 13 C 3.832707 3.706615 3.111085 2.494492 1.316185 14 H 4.617746 4.721299 3.363845 2.204966 1.076322 15 H 4.721271 4.105708 3.433938 3.478333 2.092553 16 H 3.363791 3.433796 3.389755 2.744624 2.090831 11 12 13 14 15 11 H 0.000000 12 H 1.752430 0.000000 13 C 3.317042 2.680472 0.000000 14 H 2.427888 3.046666 2.073386 0.000000 15 H 4.203973 3.740231 1.073023 2.419188 0.000000 16 H 3.695488 2.531642 1.073375 3.040909 1.823052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7616121 3.1006803 2.1302086 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 224.8957494340 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) = -231.686802073 A.U. after 9 cycles Convg = 0.2545D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001092724 0.000849073 -0.000615319 2 6 -0.001401705 -0.000486952 -0.000237379 3 1 0.000119320 0.000089432 -0.000270912 4 1 0.000148329 0.000224094 -0.000191097 5 6 -0.004019421 -0.000744630 -0.000484450 6 1 0.000045476 -0.000123430 0.000011940 7 1 -0.000837166 0.000206434 0.000191051 8 1 -0.000729657 -0.000000660 0.000246134 9 6 -0.001129487 0.000855418 0.000674300 10 6 0.001408618 -0.000361256 0.000314865 11 1 -0.000083663 0.000059215 0.000263327 12 1 -0.000157663 0.000217417 0.000152545 13 6 0.004014575 -0.000900436 0.000373764 14 1 -0.000035939 -0.000113781 -0.000022320 15 1 0.000852760 0.000230662 -0.000205583 16 1 0.000712899 -0.000000600 -0.000200867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019421 RMS 0.000983150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109691 Magnitude of corrector gradient = 0.0076508067 Magnitude of analytic gradient = 0.0068114640 Magnitude of difference = 0.0026006090 Angle between gradients (degrees)= 19.6320 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740299 -1.182609 -0.252204 2 6 0 -1.488480 0.011425 0.284781 3 1 0 -1.218549 -2.101152 0.070588 4 1 0 -0.741083 -1.171897 -1.336261 5 6 0 -1.551583 1.175024 -0.326873 6 1 0 -1.936723 -0.107533 1.255973 7 1 0 -2.051695 2.019775 0.109353 8 1 0 -1.103381 1.333233 -1.288195 9 6 0 0.739414 -1.183121 0.252226 10 6 0 1.488482 0.010352 -0.284781 11 1 0 1.217091 -2.102032 -0.070490 12 1 0 0.740169 -1.172377 1.336264 13 6 0 1.552449 1.173882 0.326852 14 1 0 1.936661 -0.108988 -1.255955 15 1 0 2.053264 2.018242 -0.109343 16 1 0 1.104285 1.332474 1.288116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507927 0.000000 3 H 1.084731 2.140496 0.000000 4 H 1.084111 2.141642 1.752345 0.000000 5 C 2.494432 1.316080 3.316960 2.680263 0.000000 6 H 2.204952 1.076237 2.428051 3.046654 2.073328 7 H 3.479330 2.093192 4.204482 3.740891 1.074247 8 H 2.744916 2.090390 3.695207 2.531648 1.072406 9 C 1.563329 2.528143 2.170113 2.171471 3.338394 10 C 2.528177 3.030958 3.451486 2.733913 3.255800 11 H 2.170192 3.451526 2.439723 2.510333 4.297719 12 H 2.171432 2.733839 2.510206 3.055568 3.678103 13 C 3.338420 3.255814 4.297668 3.678167 3.172125 14 H 3.053898 3.757653 3.960276 2.882107 3.831413 15 H 4.250864 4.089816 5.263701 4.414826 3.708538 16 H 3.478608 3.078032 4.320616 4.069964 3.112333 6 7 8 9 10 6 H 0.000000 7 H 2.419379 0.000000 8 H 3.040239 1.823123 0.000000 9 C 3.053867 4.250793 3.478624 0.000000 10 C 3.757639 4.089740 3.078085 1.507932 0.000000 11 H 3.960312 5.263705 4.320699 1.084767 2.140500 12 H 2.882028 4.414707 4.069955 1.084092 2.141636 13 C 3.831398 3.708463 3.112427 2.494405 1.316050 14 H 4.616588 4.722571 3.364951 2.204943 1.076236 15 H 4.722605 4.110780 3.438508 3.479319 2.093175 16 H 3.364875 3.438324 3.392811 2.744890 2.090364 11 12 13 14 15 11 H 0.000000 12 H 1.752334 0.000000 13 C 3.316920 2.680232 0.000000 14 H 2.428031 3.046636 2.073318 0.000000 15 H 4.204445 3.740862 1.074256 2.419384 0.000000 16 H 3.695182 2.531635 1.072396 3.040223 1.823111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7625008 3.1020361 2.1309445 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 224.9283990872 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) = -231.686802830 A.U. after 8 cycles Convg = 0.6783D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296884 0.000956529 -0.001194160 2 6 -0.001050856 -0.000421316 -0.000181935 3 1 -0.000016632 -0.000004075 -0.000247228 4 1 0.000158193 0.000193077 0.000004319 5 6 -0.005303496 -0.000304995 0.000355445 6 1 -0.000053100 -0.000124381 0.000043762 7 1 -0.000265207 -0.000408610 -0.000076949 8 1 -0.000237362 0.000112666 -0.000350368 9 6 -0.000279691 0.000941576 0.001175109 10 6 0.001046098 -0.000460263 0.000169349 11 1 -0.000002003 0.000014327 0.000249791 12 1 -0.000156507 0.000196252 0.000009334 13 6 0.005310583 -0.000266650 -0.000349406 14 1 0.000055647 -0.000122808 -0.000043263 15 1 0.000259991 -0.000412536 0.000077588 16 1 0.000237457 0.000111208 0.000358612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310583 RMS 0.001166657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058470 Magnitude of corrector gradient = 0.0073152991 Magnitude of analytic gradient = 0.0080828395 Magnitude of difference = 0.0019361147 Angle between gradients (degrees)= 13.2739 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002284950 Current lowest Hessian eigenvalue = 0.0000526802 Pt 22 Step number 3 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 = 0.31294 NET REACTION COORDINATE UP TO THIS POINT = 6.88870 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739196 -1.177884 -0.258760 2 6 0 -1.495213 0.009294 0.283697 3 1 0 -1.219306 -2.100179 0.052311 4 1 0 -0.731560 -1.157562 -1.342396 5 6 0 -1.579806 1.172288 -0.327498 6 1 0 -1.938207 -0.116740 1.256706 7 1 0 -2.083166 2.010261 0.113415 8 1 0 -1.132577 1.337969 -1.290384 9 6 0 0.738324 -1.178374 0.258797 10 6 0 1.495192 0.008191 -0.283743 11 1 0 1.217538 -2.101040 -0.052307 12 1 0 0.730839 -1.157978 1.342476 13 6 0 1.580693 1.171212 0.327517 14 1 0 1.938145 -0.118257 -1.256693 15 1 0 2.084706 2.008741 -0.113394 16 1 0 1.133420 1.337298 1.290201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508381 0.000000 3 H 1.085310 2.139986 0.000000 4 H 1.083854 2.142172 1.752607 0.000000 5 C 2.496929 1.316537 3.314099 2.679130 0.000000 6 H 2.204607 1.076511 2.429283 3.048712 2.073583 7 H 3.479804 2.092499 4.200678 3.739161 1.072369 8 H 2.747455 2.091557 3.692047 2.528081 1.074529 9 C 1.565545 2.529795 2.173632 2.173663 3.353070 10 C 2.529800 3.043766 3.453499 2.727297 3.288258 11 H 2.173396 3.453322 2.439089 2.520608 4.314573 12 H 2.173788 2.727425 2.520979 3.057311 3.682123 13 C 3.353186 3.288338 4.314827 3.682161 3.227661 14 H 3.047431 3.765238 3.951076 2.866152 3.860685 15 H 4.260297 4.119623 5.275147 4.412174 3.764856 16 H 3.497443 3.112291 4.345565 4.078363 3.163190 6 7 8 9 10 6 H 0.000000 7 H 2.419144 0.000000 8 H 3.041855 1.823800 0.000000 9 C 3.047410 4.260203 3.497458 0.000000 10 C 3.765212 4.119546 3.112363 1.508355 0.000000 11 H 3.950911 5.274933 4.345418 1.085240 2.139980 12 H 2.866242 4.412137 4.078482 1.083896 2.142142 13 C 3.860683 3.764798 3.163423 2.496971 1.316649 14 H 4.619879 4.751708 3.398686 2.204570 1.076489 15 H 4.751703 4.174040 3.490867 3.479795 2.092545 16 H 3.398565 3.490578 3.434263 2.747453 2.091578 11 12 13 14 15 11 H 0.000000 12 H 1.752616 0.000000 13 C 3.314179 2.679089 0.000000 14 H 2.429249 3.048653 2.073698 0.000000 15 H 4.200716 3.739067 1.072328 2.419242 0.000000 16 H 3.692096 2.528083 1.074429 3.041857 1.823694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7830515 3.0447222 2.1093019 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 224.4249054114 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) = -231.687484938 A.U. after 9 cycles Convg = 0.4952D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158475 0.000872611 -0.000276626 2 6 -0.001489516 -0.000104445 -0.000621135 3 1 0.000343328 0.000250801 -0.000266856 4 1 0.000204202 0.000207335 -0.000126982 5 6 -0.002159666 -0.001487458 -0.000725375 6 1 0.000136138 -0.000079233 -0.000034608 7 1 -0.001190696 0.000506605 0.000306283 8 1 -0.001180633 -0.000146631 0.000748424 9 6 -0.001206904 0.000874742 0.000321117 10 6 0.001507863 0.000018709 0.000706980 11 1 -0.000295380 0.000218331 0.000263290 12 1 -0.000214963 0.000199740 0.000094914 13 6 0.002147658 -0.001642994 0.000584892 14 1 -0.000127512 -0.000071344 0.000023207 15 1 0.001207478 0.000527957 -0.000319472 16 1 0.001160128 -0.000144724 -0.000678053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159666 RMS 0.000829912 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737283 -1.176954 -0.257748 2 6 0 -1.495478 0.009077 0.283385 3 1 0 -1.214620 -2.099665 0.053303 4 1 0 -0.729392 -1.156946 -1.341727 5 6 0 -1.577539 1.171750 -0.327037 6 1 0 -1.936898 -0.116588 1.256877 7 1 0 -2.091001 2.008718 0.111703 8 1 0 -1.139447 1.336727 -1.290869 9 6 0 0.736400 -1.177467 0.257773 10 6 0 1.495511 0.008004 -0.283361 11 1 0 1.213203 -2.100542 -0.053206 12 1 0 0.728486 -1.157436 1.341729 13 6 0 1.578366 1.170603 0.326990 14 1 0 1.936966 -0.118095 -1.256788 15 1 0 2.092547 2.007143 -0.111739 16 1 0 1.140342 1.336050 1.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508096 0.000000 3 H 1.084434 2.139769 0.000000 4 H 1.084192 2.141842 1.752219 0.000000 5 C 2.495444 1.315734 3.313385 2.678017 0.000000 6 H 2.203983 1.076258 2.429583 3.048469 2.073098 7 H 3.481027 2.093487 4.201222 3.740036 1.075477 8 H 2.747301 2.089901 3.690696 2.527674 1.071501 9 C 1.561251 2.527809 2.167656 2.169646 3.348901 10 C 2.527875 3.044210 3.449699 2.725333 3.286313 11 H 2.167776 3.449745 2.430159 2.514822 4.309422 12 H 2.169606 2.725227 2.514657 3.053906 3.677994 13 C 3.348907 3.286268 4.309331 3.678022 3.222964 14 H 3.044811 3.764303 3.946575 2.862847 3.857446 15 H 4.262362 4.125810 5.275458 4.414484 3.770116 16 H 3.498334 3.118185 4.345241 4.079287 3.167165 6 7 8 9 10 6 H 0.000000 7 H 2.419111 0.000000 8 H 3.039583 1.823249 0.000000 9 C 3.044699 4.262313 3.498323 0.000000 10 C 3.764212 4.125773 3.118265 1.508117 0.000000 11 H 3.946585 5.275508 4.345295 1.084489 2.139774 12 H 2.862663 4.414409 4.079288 1.084170 2.141843 13 C 3.857283 3.770019 3.167266 2.495422 1.315686 14 H 4.617937 4.756114 3.403231 2.203980 1.076264 15 H 4.756025 4.189512 3.505081 3.481008 2.093433 16 H 3.403043 3.504866 3.444113 2.747338 2.089858 11 12 13 14 15 11 H 0.000000 12 H 1.752211 0.000000 13 C 3.313349 2.678013 0.000000 14 H 2.429514 3.048433 2.073087 0.000000 15 H 4.201160 3.740025 1.075483 2.419086 0.000000 16 H 3.690737 2.527785 1.071432 3.039543 1.823152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7891140 3.0481787 2.1117339 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 224.5527327557 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) = -231.687481121 A.U. after 9 cycles Convg = 0.7874D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013934 0.001115048 -0.001523305 2 6 -0.000529633 -0.000727110 0.000032504 3 1 -0.000259809 -0.000186597 -0.000184073 4 1 0.000009059 0.000151400 0.000011905 5 6 -0.006105325 0.000546896 0.001065710 6 1 -0.000092063 -0.000087790 0.000049614 7 1 0.000452876 -0.001017656 -0.000340251 8 1 0.000333306 0.000203984 -0.000968700 9 6 0.000021817 0.001096025 0.001498475 10 6 0.000515681 -0.000795790 -0.000054827 11 1 0.000230882 -0.000159571 0.000189393 12 1 -0.000008610 0.000154752 0.000004679 13 6 0.006141158 0.000604394 -0.001088668 14 1 0.000090105 -0.000082429 -0.000045475 15 1 -0.000455411 -0.001018164 0.000338046 16 1 -0.000357968 0.000202608 0.001014973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141158 RMS 0.001384713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000465665 Magnitude of corrector gradient = 0.0064257613 Magnitude of analytic gradient = 0.0095935754 Magnitude of difference = 0.0052703564 Angle between gradients (degrees)= 31.1184 Pt 23 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737715 -1.177222 -0.258415 2 6 0 -1.494801 0.009078 0.283674 3 1 0 -1.217127 -2.100008 0.051746 4 1 0 -0.730173 -1.156319 -1.342234 5 6 0 -1.578504 1.171945 -0.327175 6 1 0 -1.937000 -0.116811 1.256956 7 1 0 -2.085994 2.008709 0.112808 8 1 0 -1.135792 1.337489 -1.291126 9 6 0 0.736851 -1.177742 0.258447 10 6 0 1.494834 0.007989 -0.283641 11 1 0 1.215613 -2.100868 -0.051682 12 1 0 0.729277 -1.156811 1.342257 13 6 0 1.579338 1.170821 0.327107 14 1 0 1.937129 -0.118265 -1.256829 15 1 0 2.087584 2.007163 -0.112837 16 1 0 1.136379 1.336795 1.290972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508094 0.000000 3 H 1.085160 2.139892 0.000000 4 H 1.084047 2.141584 1.752385 0.000000 5 C 2.496044 1.316207 3.313586 2.677839 0.000000 6 H 2.204337 1.076413 2.429777 3.048408 2.073374 7 H 3.479342 2.092183 4.200026 3.738021 1.072989 8 H 2.747495 2.091305 3.691383 2.527097 1.073592 9 C 1.562528 2.527736 2.170561 2.171359 3.350351 10 C 2.527773 3.042986 3.451213 2.725232 3.286654 11 H 2.170565 3.451185 2.434938 2.518686 4.312109 12 H 2.171320 2.725145 2.518636 3.055566 3.679124 13 C 3.350355 3.286619 4.312119 3.679148 3.224911 14 H 3.045162 3.763975 3.948292 2.863451 3.858571 15 H 4.259555 4.121049 5.274188 4.411212 3.766129 16 H 3.497586 3.114577 4.345836 4.078408 3.164833 6 7 8 9 10 6 H 0.000000 7 H 2.418493 0.000000 8 H 3.041322 1.823308 0.000000 9 C 3.045008 4.259476 3.497764 0.000000 10 C 3.763840 4.120969 3.114930 1.508096 0.000000 11 H 3.948162 5.274115 4.345989 1.085151 2.139870 12 H 2.863198 4.411101 4.078568 1.084039 2.141583 13 C 3.858399 3.765984 3.165183 2.496046 1.316182 14 H 4.618223 4.752414 3.400476 2.204363 1.076410 15 H 4.752354 4.179673 3.496709 3.479360 2.092182 16 H 3.399968 3.496173 3.439475 2.747476 2.091320 11 12 13 14 15 11 H 0.000000 12 H 1.752379 0.000000 13 C 3.313567 2.677873 0.000000 14 H 2.429748 3.048398 2.073309 0.000000 15 H 4.199999 3.738051 1.073001 2.418429 0.000000 16 H 3.691412 2.527139 1.073683 3.041330 1.823420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7869133 3.0479002 2.1114801 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 224.5199352085 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) = -231.687496108 A.U. after 9 cycles Convg = 0.4454D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149957 0.000751947 -0.000971144 2 6 -0.001129086 -0.000265962 -0.000370161 3 1 0.000151923 0.000183925 -0.000244774 4 1 0.000166948 0.000164311 -0.000050994 5 6 -0.003612082 -0.000979520 -0.000354767 6 1 0.000056781 -0.000081717 0.000002594 7 1 -0.000726294 0.000286665 0.000221114 8 1 -0.000603023 -0.000057469 0.000281647 9 6 -0.000157202 0.000758858 0.000961661 10 6 0.001138555 -0.000290341 0.000352314 11 1 -0.000150828 0.000178836 0.000244378 12 1 -0.000162699 0.000164711 0.000056442 13 6 0.003569433 -0.000940392 0.000427972 14 1 -0.000055500 -0.000091410 -0.000004241 15 1 0.000718666 0.000280216 -0.000215126 16 1 0.000644451 -0.000062658 -0.000336915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612082 RMS 0.000873574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096412 Magnitude of corrector gradient = 0.0074504051 Magnitude of analytic gradient = 0.0060522963 Magnitude of difference = 0.0023802049 Angle between gradients (degrees)= 16.4930 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001936690 Current lowest Hessian eigenvalue = 0.0005577864 Pt 23 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738712 -1.177547 -0.258475 2 6 0 -1.494908 0.009308 0.283569 3 1 0 -1.217717 -2.099668 0.052825 4 1 0 -0.731300 -1.157530 -1.342201 5 6 0 -1.578785 1.172011 -0.327294 6 1 0 -1.936246 -0.116252 1.257177 7 1 0 -2.085267 2.009730 0.113084 8 1 0 -1.135843 1.336885 -1.290744 9 6 0 0.737829 -1.178066 0.258491 10 6 0 1.494918 0.008219 -0.283563 11 1 0 1.216180 -2.100537 -0.052773 12 1 0 0.730431 -1.158019 1.342222 13 6 0 1.579611 1.170890 0.327281 14 1 0 1.936293 -0.117728 -1.257103 15 1 0 2.086798 2.008202 -0.113042 16 1 0 1.136684 1.336113 1.290621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508069 0.000000 3 H 1.084739 2.139593 0.000000 4 H 1.083936 2.141900 1.752233 0.000000 5 C 2.496174 1.316080 3.313419 2.678625 0.000000 6 H 2.204005 1.076316 2.429133 3.048429 2.073149 7 H 3.479943 2.092672 4.200407 3.739334 1.073420 8 H 2.746937 2.090418 3.690769 2.527531 1.073134 9 C 1.564425 2.528952 2.171591 2.172781 3.351522 10 C 2.528987 3.043140 3.451772 2.726854 3.286939 11 H 2.171595 3.451749 2.436187 2.518842 4.312396 12 H 2.172785 2.726818 2.518835 3.056597 3.680870 13 C 3.351550 3.286921 4.312414 3.680899 3.225513 14 H 3.045674 3.763370 3.948643 2.864347 3.857946 15 H 4.260711 4.120861 5.274649 4.412977 3.765848 16 H 3.497900 3.114458 4.345105 4.079139 3.165178 6 7 8 9 10 6 H 0.000000 7 H 2.418875 0.000000 8 H 3.040420 1.823419 0.000000 9 C 3.045570 4.260640 3.497963 0.000000 10 C 3.763277 4.120813 3.114589 1.508071 0.000000 11 H 3.948562 5.274595 4.345164 1.084739 2.139582 12 H 2.864206 4.412886 4.079219 1.083942 2.141898 13 C 3.857808 3.765749 3.165319 2.496181 1.316095 14 H 4.617160 4.751467 3.399272 2.204010 1.076316 15 H 4.751387 4.178189 3.496149 3.479950 2.092685 16 H 3.399027 3.495901 3.439161 2.746902 2.090380 11 12 13 14 15 11 H 0.000000 12 H 1.752228 0.000000 13 C 3.313420 2.678624 0.000000 14 H 2.429095 3.048409 2.073170 0.000000 15 H 4.200397 3.739315 1.073412 2.418906 0.000000 16 H 3.690744 2.527528 1.073083 3.040383 1.823373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7855828 3.0468262 2.1107006 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 224.4918725055 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) = -231.687493624 A.U. after 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978415 0.001024745 -0.000665754 2 6 -0.001144216 -0.000432123 -0.000250695 3 1 0.000051009 -0.000060362 -0.000186508 4 1 0.000186680 0.000191955 -0.000099697 5 6 -0.003681119 -0.000675306 -0.000042488 6 1 0.000000960 -0.000096734 0.000064685 7 1 -0.000611474 -0.000003403 0.000084753 8 1 -0.000539708 0.000054372 -0.000068653 9 6 -0.000976305 0.001023815 0.000669524 10 6 0.001149475 -0.000417794 0.000261942 11 1 -0.000051690 -0.000061348 0.000185898 12 1 -0.000187819 0.000192105 0.000095837 13 6 0.003690166 -0.000705048 0.000002520 14 1 -0.000002384 -0.000094914 -0.000065377 15 1 0.000612509 -0.000000142 -0.000089451 16 1 0.000525498 0.000060180 0.000103464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690166 RMS 0.000887083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008249 Magnitude of corrector gradient = 0.0060332850 Magnitude of analytic gradient = 0.0061458914 Magnitude of difference = 0.0008942395 Angle between gradients (degrees)= 8.3545 Pt 23 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737252 -1.177082 -0.257644 2 6 0 -1.495208 0.009192 0.283482 3 1 0 -1.215549 -2.099472 0.053888 4 1 0 -0.730022 -1.157624 -1.341459 5 6 0 -1.578098 1.171718 -0.327372 6 1 0 -1.936845 -0.115950 1.257009 7 1 0 -2.088133 2.009204 0.111535 8 1 0 -1.136769 1.336404 -1.291252 9 6 0 0.736382 -1.177592 0.257671 10 6 0 1.495220 0.008105 -0.283488 11 1 0 1.213987 -2.100345 -0.053822 12 1 0 0.729183 -1.158080 1.341493 13 6 0 1.578949 1.170593 0.327353 14 1 0 1.936766 -0.117435 -1.256998 15 1 0 2.089618 2.007661 -0.111576 16 1 0 1.137742 1.335694 1.291168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508165 0.000000 3 H 1.084722 2.139483 0.000000 4 H 1.084014 2.141823 1.752087 0.000000 5 C 2.495746 1.315857 3.313229 2.678328 0.000000 6 H 2.204359 1.076317 2.429429 3.048531 2.072933 7 H 3.480458 2.093125 4.200707 3.739580 1.074317 8 H 2.746921 2.090397 3.690644 2.527477 1.072827 9 C 1.561137 2.527670 2.168277 2.169783 3.349381 10 C 2.527700 3.043700 3.450213 2.725789 3.286519 11 H 2.168246 3.450168 2.431923 2.515135 4.310101 12 H 2.169800 2.725770 2.515180 3.054097 3.679214 13 C 3.349417 3.286521 4.310143 3.679250 3.224223 14 H 3.044985 3.763981 3.947656 2.863719 3.857511 15 H 4.260883 4.123218 5.274472 4.413844 3.767959 16 H 3.496922 3.115680 4.343870 4.078714 3.165810 6 7 8 9 10 6 H 0.000000 7 H 2.418941 0.000000 8 H 3.040245 1.823613 0.000000 9 C 3.044980 4.260857 3.496861 0.000000 10 C 3.763985 4.123209 3.115659 1.508166 0.000000 11 H 3.947638 5.274441 4.343792 1.084715 2.139486 12 H 2.863717 4.413813 4.078673 1.084021 2.141812 13 C 3.857494 3.767935 3.165834 2.495747 1.315871 14 H 4.617910 4.753450 3.400212 2.204331 1.076311 15 H 4.753436 4.183704 3.500257 3.480435 2.093105 16 H 3.400224 3.500202 3.441264 2.746964 2.090413 11 12 13 14 15 11 H 0.000000 12 H 1.752085 0.000000 13 C 3.313236 2.678302 0.000000 14 H 2.429398 3.048500 2.072973 0.000000 15 H 4.200688 3.739533 1.074302 2.418964 0.000000 16 H 3.690688 2.527520 1.072782 3.040258 1.823541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7883838 3.0482089 2.1117243 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 224.5471173413 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) = -231.687490783 A.U. after 8 cycles Convg = 0.8505D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225671 0.000959597 -0.001274497 2 6 -0.000790535 -0.000523929 -0.000048974 3 1 -0.000078715 -0.000073519 -0.000224372 4 1 0.000055958 0.000193031 -0.000100981 5 6 -0.004672295 -0.000028175 0.000068538 6 1 -0.000038492 -0.000147256 0.000032467 7 1 -0.000136510 -0.000456051 -0.000084007 8 1 -0.000273607 0.000083414 -0.000185192 9 6 0.000224200 0.000954795 0.001284512 10 6 0.000779940 -0.000516322 0.000066398 11 1 0.000084884 -0.000076701 0.000223843 12 1 -0.000058580 0.000191153 0.000096055 13 6 0.004685578 -0.000052837 -0.000111320 14 1 0.000043060 -0.000140349 -0.000034984 15 1 0.000142388 -0.000446213 0.000077721 16 1 0.000258397 0.000079361 0.000214792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685578 RMS 0.001038439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054742 Magnitude of corrector gradient = 0.0062525594 Magnitude of analytic gradient = 0.0071945190 Magnitude of difference = 0.0018850703 Angle between gradients (degrees)= 13.9836 Pt 23 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738448 -1.177430 -0.258467 2 6 0 -1.494795 0.009233 0.283699 3 1 0 -1.217769 -2.099889 0.052534 4 1 0 -0.731290 -1.157188 -1.342280 5 6 0 -1.578702 1.171988 -0.327413 6 1 0 -1.936360 -0.116304 1.257315 7 1 0 -2.084303 2.009637 0.113056 8 1 0 -1.135783 1.336928 -1.291070 9 6 0 0.737580 -1.177953 0.258496 10 6 0 1.494823 0.008155 -0.283657 11 1 0 1.216325 -2.100752 -0.052455 12 1 0 0.730364 -1.157701 1.342291 13 6 0 1.579524 1.170853 0.327340 14 1 0 1.936493 -0.117720 -1.257187 15 1 0 2.085888 2.008106 -0.113069 16 1 0 1.136379 1.336173 1.290944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508036 0.000000 3 H 1.085081 2.139761 0.000000 4 H 1.084025 2.141794 1.752384 0.000000 5 C 2.496105 1.316243 3.313579 2.678268 0.000000 6 H 2.204218 1.076414 2.429502 3.048528 2.073398 7 H 3.479475 2.092428 4.200327 3.738640 1.072987 8 H 2.747024 2.090828 3.691030 2.527222 1.073321 9 C 1.563941 2.528546 2.171584 2.172670 3.351220 10 C 2.528586 3.042977 3.451815 2.726589 3.286788 11 H 2.171659 3.451841 2.436358 2.519358 4.312609 12 H 2.172608 2.726478 2.519209 3.056689 3.680645 13 C 3.351208 3.286747 4.312554 3.680661 3.225383 14 H 3.045610 3.763534 3.948890 2.864403 3.858034 15 H 4.259771 4.119977 5.274201 4.412090 3.764872 16 H 3.497693 3.114224 4.345365 4.079082 3.165076 6 7 8 9 10 6 H 0.000000 7 H 2.418852 0.000000 8 H 3.040900 1.823128 0.000000 9 C 3.045438 4.259684 3.497896 0.000000 10 C 3.763390 4.119885 3.114580 1.508045 0.000000 11 H 3.948791 5.274167 4.345598 1.085101 2.139743 12 H 2.864114 4.411961 4.079248 1.084007 2.141804 13 C 3.857858 3.764719 3.165395 2.496097 1.316191 14 H 4.617545 4.750791 3.399416 2.204265 1.076419 15 H 4.750742 4.176318 3.495330 3.479507 2.092430 16 H 3.398904 3.494820 3.439407 2.746966 2.090810 11 12 13 14 15 11 H 0.000000 12 H 1.752374 0.000000 13 C 3.313541 2.678314 0.000000 14 H 2.429493 3.048539 2.073300 0.000000 15 H 4.200300 3.738697 1.073013 2.418772 0.000000 16 H 3.691011 2.527231 1.073425 3.040882 1.823270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7857104 3.0472778 2.1110406 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 224.4975694808 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) = -231.687490824 A.U. after 9 cycles Convg = 0.4228D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657885 0.000778095 -0.000714122 2 6 -0.001206821 -0.000227305 -0.000359065 3 1 0.000164863 0.000130067 -0.000236487 4 1 0.000217088 0.000190324 -0.000040555 5 6 -0.003439703 -0.001024929 -0.000122435 6 1 0.000061799 -0.000080214 0.000006813 7 1 -0.000811198 0.000235100 0.000199874 8 1 -0.000584482 -0.000004095 0.000059233 9 6 -0.000648274 0.000779059 0.000691174 10 6 0.001217080 -0.000279825 0.000317991 11 1 -0.000179728 0.000138896 0.000237755 12 1 -0.000211032 0.000194088 0.000053545 13 6 0.003400671 -0.000950888 0.000224933 14 1 -0.000064539 -0.000093653 -0.000004707 15 1 0.000797415 0.000220299 -0.000189884 16 1 0.000628978 -0.000005019 -0.000124064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439703 RMS 0.000846544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065714 Magnitude of corrector gradient = 0.0065951625 Magnitude of analytic gradient = 0.0058650303 Magnitude of difference = 0.0019715959 Angle between gradients (degrees)= 16.9334 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003274814 Current lowest Hessian eigenvalue = 0.0000172848 Pt 23 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737947 -1.177163 -0.258015 2 6 0 -1.495070 0.009176 0.283473 3 1 0 -1.216067 -2.099603 0.053418 4 1 0 -0.730262 -1.157455 -1.341776 5 6 0 -1.577985 1.171794 -0.327212 6 1 0 -1.936244 -0.116000 1.257203 7 1 0 -2.087495 2.009320 0.112307 8 1 0 -1.137150 1.336532 -1.291270 9 6 0 0.737075 -1.177675 0.258039 10 6 0 1.495075 0.008078 -0.283491 11 1 0 1.214466 -2.100475 -0.053362 12 1 0 0.729436 -1.157906 1.341820 13 6 0 1.578828 1.170687 0.327212 14 1 0 1.936172 -0.117512 -1.257200 15 1 0 2.088932 2.007795 -0.112335 16 1 0 1.138282 1.335790 1.291184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507927 0.000000 3 H 1.084659 2.139560 0.000000 4 H 1.083968 2.141820 1.752203 0.000000 5 C 2.495606 1.315861 3.313292 2.678316 0.000000 6 H 2.204057 1.076316 2.429493 3.048559 2.072953 7 H 3.480243 2.093046 4.200727 3.739639 1.074350 8 H 2.746933 2.090406 3.690723 2.527466 1.072792 9 C 1.562691 2.528188 2.169467 2.170921 3.349930 10 C 2.528208 3.043421 3.450524 2.725906 3.286312 11 H 2.169402 3.450459 2.432877 2.516200 4.310513 12 H 2.170957 2.725913 2.516298 3.054899 3.679315 13 C 3.349976 3.286315 4.310591 3.679357 3.223932 14 H 3.045019 3.763394 3.947532 2.863303 3.857004 15 H 4.261036 4.122646 5.274582 4.413411 3.767141 16 H 3.497883 3.116076 4.344761 4.079242 3.166103 6 7 8 9 10 6 H 0.000000 7 H 2.418812 0.000000 8 H 3.040249 1.823685 0.000000 9 C 3.045015 4.261030 3.497759 0.000000 10 C 3.763387 4.122673 3.115930 1.507922 0.000000 11 H 3.947492 5.274544 4.344598 1.084635 2.139556 12 H 2.863316 4.413403 4.079158 1.083988 2.141811 13 C 3.856965 3.767149 3.165995 2.495624 1.315915 14 H 4.617123 4.752774 3.400105 2.204025 1.076312 15 H 4.752702 4.182465 3.499727 3.480218 2.093043 16 H 3.400229 3.499862 3.441898 2.746973 2.090388 11 12 13 14 15 11 H 0.000000 12 H 1.752206 0.000000 13 C 3.313322 2.678291 0.000000 14 H 2.429450 3.048530 2.073044 0.000000 15 H 4.200721 3.739580 1.074317 2.418880 0.000000 16 H 3.690736 2.527497 1.072652 3.040226 1.823511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7876591 3.0481021 2.1116139 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 224.5338032459 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) = -231.687489819 A.U. after 8 cycles Convg = 0.7751D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437457 0.000946714 -0.001042794 2 6 -0.000869769 -0.000520634 -0.000043183 3 1 -0.000084770 -0.000090308 -0.000208660 4 1 0.000071236 0.000188689 -0.000111207 5 6 -0.004683122 -0.000008055 0.000136296 6 1 -0.000039573 -0.000130282 0.000036344 7 1 -0.000124539 -0.000464878 -0.000112832 8 1 -0.000269451 0.000087893 -0.000207716 9 6 -0.000445328 0.000946066 0.001066078 10 6 0.000864511 -0.000468646 0.000084268 11 1 0.000098904 -0.000102703 0.000206709 12 1 -0.000075045 0.000185368 0.000097297 13 6 0.004725682 -0.000098046 -0.000258705 14 1 0.000038902 -0.000117889 -0.000038389 15 1 0.000138468 -0.000446626 0.000099025 16 1 0.000216437 0.000093337 0.000297468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725682 RMS 0.001038517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051974 Magnitude of corrector gradient = 0.0062570968 Magnitude of analytic gradient = 0.0071950583 Magnitude of difference = 0.0017275946 Angle between gradients (degrees)= 12.4130 Pt 23 Step number 7 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 = 0.30754 NET REACTION COORDINATE UP TO THIS POINT = 7.19624 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736156 -1.172232 -0.265051 2 6 0 -1.501133 0.007004 0.282546 3 1 0 -1.216737 -2.098695 0.033663 4 1 0 -0.721412 -1.141910 -1.348883 5 6 0 -1.605921 1.168993 -0.327876 6 1 0 -1.934790 -0.125215 1.259031 7 1 0 -2.117794 1.999833 0.117205 8 1 0 -1.170251 1.340525 -1.293996 9 6 0 0.735300 -1.172822 0.265053 10 6 0 1.501276 0.005903 -0.282370 11 1 0 1.215521 -2.099591 -0.033577 12 1 0 0.720319 -1.142588 1.348819 13 6 0 1.606611 1.167800 0.327687 14 1 0 1.935455 -0.126598 -1.258596 15 1 0 2.119508 1.998245 -0.117192 16 1 0 1.170033 1.339772 1.293733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508525 0.000000 3 H 1.085597 2.139343 0.000000 4 H 1.084356 2.142318 1.752774 0.000000 5 C 2.498354 1.316744 3.310583 2.676767 0.000000 6 H 2.203586 1.076598 2.431409 3.050765 2.073982 7 H 3.480954 2.092601 4.197239 3.737626 1.072570 8 H 2.749748 2.091231 3.686878 2.523282 1.073601 9 C 1.564031 2.528622 2.172839 2.174340 3.364072 10 C 2.528716 3.055092 3.452073 2.719424 3.318060 11 H 2.173158 3.452228 2.433187 2.529603 4.327908 12 H 2.174115 2.719071 2.529023 3.058788 3.683220 13 C 3.363874 3.317764 4.327555 3.683116 3.278739 14 H 3.036114 3.768700 3.936421 2.845691 3.884088 15 H 4.269497 4.151370 5.285660 4.410041 3.822417 16 H 3.517602 3.151809 4.371212 4.088977 3.219426 6 7 8 9 10 6 H 0.000000 7 H 2.419315 0.000000 8 H 3.041523 1.823187 0.000000 9 C 3.035598 4.269396 3.518334 0.000000 10 C 3.768244 4.151275 3.153039 1.508571 0.000000 11 H 3.936172 5.285735 4.372066 1.085675 2.139313 12 H 2.844770 4.409827 4.089569 1.084291 2.142360 13 C 3.883402 3.822012 3.220350 2.498324 1.316537 14 H 4.617060 4.779473 3.434983 2.203739 1.076607 15 H 4.779164 4.243780 3.555275 3.481064 2.092586 16 H 3.433266 3.553830 3.489022 2.749601 2.091179 11 12 13 14 15 11 H 0.000000 12 H 1.752739 0.000000 13 C 3.310484 2.676961 0.000000 14 H 2.431394 3.050803 2.073619 0.000000 15 H 4.197194 3.737880 1.072669 2.419015 0.000000 16 H 3.686873 2.523368 1.073973 3.041462 1.823677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8086194 2.9934351 2.0910366 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 224.0508983892 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) = -231.688090511 A.U. after 9 cycles Convg = 0.6312D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587186 0.000672543 -0.000420098 2 6 -0.001213692 0.000221398 -0.000727335 3 1 0.000382697 0.000363440 -0.000250856 4 1 0.000351248 0.000162140 0.000211157 5 6 -0.002253975 -0.001767522 0.000156808 6 1 0.000134980 0.000004072 -0.000062474 7 1 -0.001026931 0.000389027 0.000278664 8 1 -0.000675411 -0.000067900 0.000092844 9 6 -0.000539444 0.000689056 0.000342684 10 6 0.001224586 0.000009528 0.000568161 11 1 -0.000443317 0.000399203 0.000252597 12 1 -0.000330653 0.000175090 -0.000162508 13 6 0.002147611 -0.001466987 0.000224965 14 1 -0.000141955 -0.000042012 0.000065113 15 1 0.000976622 0.000333400 -0.000240172 16 1 0.000820448 -0.000074476 -0.000329549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253975 RMS 0.000730403 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= -0.0000889026 Current lowest Hessian eigenvalue = 0.0004275690 Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735107 -1.171401 -0.263961 2 6 0 -1.501689 0.006959 0.281948 3 1 0 -1.212847 -2.097925 0.035194 4 1 0 -0.717985 -1.141962 -1.347293 5 6 0 -1.604197 1.168229 -0.327347 6 1 0 -1.935086 -0.124409 1.258396 7 1 0 -2.124680 1.998188 0.115688 8 1 0 -1.173145 1.339661 -1.294540 9 6 0 0.734249 -1.171916 0.263989 10 6 0 1.501688 0.005788 -0.282036 11 1 0 1.210925 -2.098833 -0.035221 12 1 0 0.717371 -1.142364 1.347406 13 6 0 1.605026 1.167178 0.327424 14 1 0 1.934900 -0.126140 -1.258483 15 1 0 2.125923 1.996673 -0.115708 16 1 0 1.174684 1.338958 1.294411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508044 0.000000 3 H 1.084517 2.138891 0.000000 4 H 1.083867 2.142110 1.752148 0.000000 5 C 2.496638 1.315407 3.309434 2.676312 0.000000 6 H 2.203114 1.076356 2.431587 3.050633 2.072433 7 H 3.481571 2.093025 4.197149 3.738936 1.075181 8 H 2.749437 2.090299 3.686024 2.523570 1.072687 9 C 1.561326 2.527743 2.168185 2.169357 3.360697 10 C 2.527717 3.055871 3.448905 2.716441 3.316601 11 H 2.167832 3.448657 2.424795 2.521474 4.322493 12 H 2.169571 2.716683 2.522050 3.053137 3.678765 13 C 3.360790 3.316602 4.322812 3.678747 3.275338 14 H 3.034894 3.768393 3.933173 2.842108 3.881702 15 H 4.271318 4.156520 5.285441 4.410855 3.826866 16 H 3.518199 3.156307 4.370137 4.088491 3.222022 6 7 8 9 10 6 H 0.000000 7 H 2.418087 0.000000 8 H 3.039990 1.824231 0.000000 9 C 3.035039 4.271420 3.517838 0.000000 10 C 3.768461 4.156728 3.155806 1.508009 0.000000 11 H 3.933088 5.285321 4.369545 1.084400 2.138899 12 H 2.842478 4.411060 4.088322 1.083951 2.142076 13 C 3.881662 3.827024 3.221607 2.496725 1.315655 14 H 4.616435 4.783441 3.436542 2.202982 1.076348 15 H 4.783194 4.256897 3.564430 3.481505 2.093074 16 H 3.437064 3.565077 3.494992 2.749589 2.090325 11 12 13 14 15 11 H 0.000000 12 H 1.752166 0.000000 13 C 3.309631 2.676243 0.000000 14 H 2.431466 3.050532 2.072822 0.000000 15 H 4.197245 3.738753 1.075064 2.418420 0.000000 16 H 3.686142 2.523668 1.072271 3.040018 1.823700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8151497 2.9955565 2.0927848 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 224.1649737022 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) = -231.688090198 A.U. after 9 cycles Convg = 0.6954D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330514 0.001046130 -0.001115481 2 6 -0.000477614 -0.000938994 0.000210547 3 1 -0.000215832 -0.000194428 -0.000161999 4 1 -0.000109348 0.000161503 -0.000219917 5 6 -0.004903206 0.000866831 0.000201073 6 1 -0.000060871 -0.000132722 0.000042027 7 1 0.000361853 -0.000872603 -0.000326183 8 1 -0.000043268 0.000094349 -0.000324661 9 6 -0.000389515 0.001051652 0.001215100 10 6 0.000477310 -0.000683581 -0.000037190 11 1 0.000290639 -0.000251870 0.000154208 12 1 0.000089549 0.000146521 0.000159044 13 6 0.005009029 0.000492337 -0.000624296 14 1 0.000062559 -0.000084760 -0.000044433 15 1 -0.000308968 -0.000809972 0.000279348 16 1 -0.000112829 0.000109606 0.000592811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009029 RMS 0.001121465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000256654 Magnitude of corrector gradient = 0.0055537384 Magnitude of analytic gradient = 0.0077697385 Magnitude of difference = 0.0038643009 Angle between gradients (degrees)= 27.8871 Pt 24 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735175 -1.171653 -0.264468 2 6 0 -1.501067 0.006875 0.282399 3 1 0 -1.214611 -2.098271 0.034052 4 1 0 -0.719892 -1.141366 -1.348151 5 6 0 -1.605037 1.168576 -0.327739 6 1 0 -1.934782 -0.124897 1.258769 7 1 0 -2.120302 1.998502 0.116110 8 1 0 -1.171308 1.339822 -1.294582 9 6 0 0.734321 -1.172193 0.264489 10 6 0 1.501147 0.005798 -0.282307 11 1 0 1.213321 -2.099173 -0.033939 12 1 0 0.718935 -1.141929 1.348122 13 6 0 1.605806 1.167378 0.327618 14 1 0 1.935030 -0.126285 -1.258552 15 1 0 2.121933 1.996912 -0.116142 16 1 0 1.171521 1.339100 1.294435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508172 0.000000 3 H 1.085170 2.139013 0.000000 4 H 1.084214 2.141818 1.752398 0.000000 5 C 2.497466 1.316293 3.309927 2.675921 0.000000 6 H 2.203407 1.076462 2.431622 3.050442 2.073358 7 H 3.480417 2.092291 4.196494 3.736840 1.072976 8 H 2.749337 2.091019 3.686140 2.522486 1.073421 9 C 1.561799 2.527347 2.170036 2.171703 3.361924 10 C 2.527419 3.054862 3.450004 2.717540 3.317001 11 H 2.170270 3.450132 2.428884 2.526235 4.325233 12 H 2.171582 2.717338 2.525861 3.056160 3.680733 13 C 3.361819 3.316847 4.324974 3.680676 3.277042 14 H 3.034962 3.768160 3.934436 2.843770 3.882673 15 H 4.269060 4.152735 5.284468 4.409377 3.823770 16 H 3.517037 3.153056 4.370093 4.088204 3.220217 6 7 8 9 10 6 H 0.000000 7 H 2.418453 0.000000 8 H 3.041036 1.823321 0.000000 9 C 3.034721 4.268981 3.517434 0.000000 10 C 3.767971 4.152649 3.153781 1.508201 0.000000 11 H 3.934388 5.284553 4.370625 1.085261 2.139026 12 H 2.843334 4.409244 4.088520 1.084165 2.141830 13 C 3.882368 3.823530 3.220813 2.497411 1.316142 14 H 4.616530 4.780181 3.435128 2.203470 1.076454 15 H 4.780103 4.248588 3.558922 3.480456 2.092252 16 H 3.434192 3.557999 3.491684 2.749277 2.091043 11 12 13 14 15 11 H 0.000000 12 H 1.752377 0.000000 13 C 3.309852 2.675980 0.000000 14 H 2.431631 3.050438 2.073135 0.000000 15 H 4.196456 3.736950 1.073050 2.418264 0.000000 16 H 3.686196 2.522542 1.073698 3.041059 1.823657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8126936 2.9953549 2.0925619 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 224.1317989873 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) = -231.688097974 A.U. after 9 cycles Convg = 0.3976D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057303 0.000722895 -0.000903413 2 6 -0.000972798 -0.000037531 -0.000412938 3 1 0.000115931 0.000137626 -0.000210190 4 1 0.000199294 0.000140658 0.000059444 5 6 -0.003085962 -0.001158616 -0.000077222 6 1 0.000059649 -0.000062500 0.000012713 7 1 -0.000690567 0.000258078 0.000219844 8 1 -0.000459311 -0.000013917 0.000060400 9 6 -0.000010192 0.000704800 0.000846242 10 6 0.000960658 -0.000201245 0.000317086 11 1 -0.000167383 0.000184752 0.000215605 12 1 -0.000190817 0.000150290 -0.000023643 13 6 0.003014571 -0.000924323 0.000339941 14 1 -0.000052811 -0.000088088 -0.000016552 15 1 0.000654921 0.000219317 -0.000190824 16 1 0.000567512 -0.000032198 -0.000236494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085962 RMS 0.000759545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070796 Magnitude of corrector gradient = 0.0061744219 Magnitude of analytic gradient = 0.0052622794 Magnitude of difference = 0.0020658536 Angle between gradients (degrees)= 18.7146 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000247569 Current lowest Hessian eigenvalue = 0.0003066335 Pt 24 Step number 3 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 = 0.31137 NET REACTION COORDINATE UP TO THIS POINT = 7.50761 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733603 -1.165306 -0.269814 2 6 0 -1.508658 0.004467 0.280468 3 1 0 -1.210243 -2.095867 0.017848 4 1 0 -0.706945 -1.126964 -1.352609 5 6 0 -1.630358 1.164494 -0.327385 6 1 0 -1.935037 -0.132862 1.259361 7 1 0 -2.162361 1.986373 0.118152 8 1 0 -1.208045 1.341788 -1.297934 9 6 0 0.732740 -1.165652 0.269930 10 6 0 1.508334 0.003352 -0.280886 11 1 0 1.207827 -2.096701 -0.017897 12 1 0 0.706793 -1.126968 1.352901 13 6 0 1.631500 1.163530 0.327726 14 1 0 1.933529 -0.134624 -1.260186 15 1 0 2.163312 1.984977 -0.118194 16 1 0 1.211209 1.340969 1.298187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507279 0.000000 3 H 1.084379 2.137621 0.000000 4 H 1.083802 2.142387 1.752208 0.000000 5 C 2.497089 1.315279 3.305395 2.674801 0.000000 6 H 2.201763 1.076517 2.433119 3.052677 2.072131 7 H 3.482089 2.093233 4.193003 3.738214 1.075646 8 H 2.750936 2.090490 3.680864 2.519688 1.073194 9 C 1.562525 2.528470 2.168877 2.169522 3.372032 10 C 2.528273 3.068772 3.447698 2.708074 3.346909 11 H 2.167974 3.447205 2.418334 2.527489 4.334337 12 H 2.170118 2.708963 2.529062 3.052612 3.679190 13 C 3.372572 3.347574 4.335342 3.679432 3.326995 14 H 3.026010 3.773807 3.919585 2.822301 3.906292 15 H 4.282450 4.191028 5.296476 4.409800 3.887015 16 H 3.538691 3.196822 4.394831 4.098382 3.278435 6 7 8 9 10 6 H 0.000000 7 H 2.417683 0.000000 8 H 3.040209 1.825242 0.000000 9 C 3.026990 4.282512 3.537245 0.000000 10 C 3.774615 4.191134 3.194450 1.507154 0.000000 11 H 3.919905 5.296052 4.392965 1.084160 2.137683 12 H 2.824228 4.410163 4.097351 1.083972 2.142277 13 C 3.907527 3.887721 3.276823 2.497238 1.315899 14 H 4.616701 4.814017 3.471413 2.201402 1.076502 15 H 4.814495 4.332125 3.629260 3.481901 2.093395 16 H 3.474558 3.631805 3.548611 2.751253 2.090688 11 12 13 14 15 11 H 0.000000 12 H 1.752285 0.000000 13 C 3.305761 2.674406 0.000000 14 H 2.433037 3.052516 2.073135 0.000000 15 H 4.193221 3.737615 1.075381 2.418606 0.000000 16 H 3.680987 2.519552 1.072345 3.040460 1.824111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8446282 2.9424893 2.0735362 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 223.7727303344 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) = -231.688606744 A.U. after 9 cycles Convg = 0.8137D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355397 0.000799313 -0.000919863 2 6 -0.000419909 -0.000692063 0.000445382 3 1 -0.000282372 -0.000301449 -0.000117771 4 1 -0.000294118 0.000184383 -0.000268931 5 6 -0.004837530 0.001180447 -0.000143776 6 1 -0.000035302 -0.000140733 -0.000031741 7 1 0.000790974 -0.001057898 -0.000410992 8 1 -0.000052954 0.000097855 -0.000031439 9 6 -0.001506747 0.000759270 0.001117475 10 6 0.000452688 -0.000044439 0.000009696 11 1 0.000454101 -0.000402093 0.000115037 12 1 0.000241087 0.000151099 0.000140187 13 6 0.005005297 0.000293753 -0.000827693 14 1 0.000049453 -0.000021233 0.000031312 15 1 -0.000662199 -0.000921051 0.000309138 16 1 -0.000257866 0.000114839 0.000583979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005297 RMS 0.001152295 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732340 -1.166070 -0.270523 2 6 0 -1.507560 0.004739 0.281286 3 1 0 -1.212383 -2.096484 0.016143 4 1 0 -0.710372 -1.126063 -1.354049 5 6 0 -1.632015 1.165025 -0.328076 6 1 0 -1.933187 -0.133516 1.260407 7 1 0 -2.153413 1.987667 0.119998 8 1 0 -1.206060 1.342490 -1.297313 9 6 0 0.731487 -1.166589 0.270565 10 6 0 1.507645 0.003804 -0.281067 11 1 0 1.211588 -2.097302 -0.015922 12 1 0 0.709160 -1.126686 1.353935 13 6 0 1.632732 1.163688 0.327803 14 1 0 1.933517 -0.134522 -1.260069 15 1 0 2.155218 1.986004 -0.120121 16 1 0 1.205929 1.341633 1.297233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508725 0.000000 3 H 1.085490 2.138356 0.000000 4 H 1.084487 2.142088 1.752472 0.000000 5 C 2.499346 1.316463 3.306360 2.674159 0.000000 6 H 2.202713 1.076545 2.433309 3.052180 2.073690 7 H 3.481093 2.091684 4.192447 3.735035 1.072085 8 H 2.751651 2.091042 3.681270 2.518467 1.073477 9 C 1.560630 2.526946 2.169808 2.172550 3.373565 10 C 2.527103 3.067198 3.449361 2.710625 3.347851 11 H 2.170454 3.449735 2.424183 2.535315 4.338928 12 H 2.172173 2.710082 2.534269 3.057490 3.682689 13 C 3.373326 3.347650 4.338264 3.682624 3.329978 14 H 3.024910 3.773086 3.921057 2.825267 3.907742 15 H 4.277404 4.183597 5.293960 4.406716 3.880772 16 H 3.536003 3.190996 4.394323 4.097686 3.275172 6 7 8 9 10 6 H 0.000000 7 H 2.418357 0.000000 8 H 3.041256 1.822773 0.000000 9 C 3.024486 4.277224 3.536638 0.000000 10 C 3.772840 4.183289 3.192026 1.508820 0.000000 11 H 3.921107 5.294212 4.395356 1.085725 2.138363 12 H 2.824381 4.406373 4.098050 1.084334 2.142153 13 C 3.907463 3.880337 3.275929 2.499142 1.315941 14 H 4.615646 4.807417 3.469855 2.202924 1.076543 15 H 4.807627 4.315317 3.619127 3.481162 2.091500 16 H 3.468641 3.617793 3.542508 2.751421 2.090897 11 12 13 14 15 11 H 0.000000 12 H 1.752437 0.000000 13 C 3.305989 2.674275 0.000000 14 H 2.433430 3.052286 2.072959 0.000000 15 H 4.192217 3.735340 1.072302 2.417698 0.000000 16 H 3.681125 2.518451 1.074067 3.041087 1.823529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8396184 2.9432602 2.0734337 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 223.7404995710 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) = -231.688617338 A.U. after 9 cycles Convg = 0.7226D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522348 0.000691837 -0.000788596 2 6 -0.000801197 0.000047255 -0.000618998 3 1 0.000224528 0.000246741 -0.000208542 4 1 0.000352140 0.000099552 0.000252112 5 6 -0.001983962 -0.001807359 -0.000021527 6 1 0.000087256 0.000021804 0.000007261 7 1 -0.001081536 0.000707308 0.000438913 8 1 -0.000460989 -0.000048398 -0.000036027 9 6 0.000659317 0.000660319 0.000610844 10 6 0.000740990 -0.000516203 0.000276345 11 1 -0.000365562 0.000361825 0.000224261 12 1 -0.000320982 0.000126632 -0.000141203 13 6 0.001904393 -0.001056080 0.000718107 14 1 -0.000086414 -0.000056924 -0.000012603 15 1 0.000979928 0.000594618 -0.000357715 16 1 0.000674438 -0.000072926 -0.000342632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983962 RMS 0.000675779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000243485 Magnitude of corrector gradient = 0.0053325411 Magnitude of analytic gradient = 0.0046819363 Magnitude of difference = 0.0037784910 Angle between gradients (degrees)= 43.7341 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733521 -1.165445 -0.270398 2 6 0 -1.507763 0.004553 0.280659 3 1 0 -1.211101 -2.096099 0.016469 4 1 0 -0.707392 -1.126186 -1.353121 5 6 0 -1.630468 1.164605 -0.327537 6 1 0 -1.933244 -0.132828 1.259842 7 1 0 -2.160026 1.986678 0.119413 8 1 0 -1.208256 1.342115 -1.297978 9 6 0 0.732651 -1.165950 0.270457 10 6 0 1.507575 0.003357 -0.280871 11 1 0 1.208954 -2.096945 -0.016563 12 1 0 0.706864 -1.126491 1.353297 13 6 0 1.631489 1.163609 0.327718 14 1 0 1.932568 -0.134511 -1.260207 15 1 0 2.161186 1.985215 -0.119452 16 1 0 1.210479 1.341258 1.298071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507318 0.000000 3 H 1.084662 2.137882 0.000000 4 H 1.083750 2.142055 1.752207 0.000000 5 C 2.497381 1.315553 3.305510 2.674250 0.000000 6 H 2.201651 1.076433 2.433495 3.052384 2.072385 7 H 3.481774 2.092909 4.192866 3.737436 1.075175 8 H 2.751209 2.090664 3.680910 2.519210 1.073093 9 C 1.562748 2.527772 2.169759 2.170555 3.372449 10 C 2.527591 3.067178 3.447800 2.707705 3.346340 11 H 2.169178 3.447490 2.420281 2.530048 4.335520 12 H 2.170855 2.708207 2.530976 3.053657 3.679327 13 C 3.372759 3.346719 4.336229 3.679503 3.327119 14 H 3.024992 3.772199 3.919233 2.821603 3.905484 15 H 4.281211 4.188591 5.296028 4.408117 3.885015 16 H 3.538755 3.195426 4.395676 4.098210 3.277924 6 7 8 9 10 6 H 0.000000 7 H 2.417502 0.000000 8 H 3.040314 1.824918 0.000000 9 C 3.025429 4.281292 3.538008 0.000000 10 C 3.772477 4.188686 3.194138 1.507232 0.000000 11 H 3.919232 5.295706 4.394550 1.084434 2.137826 12 H 2.822459 4.408328 4.097678 1.083866 2.142008 13 C 3.906011 3.885411 3.277027 2.497606 1.316024 14 H 4.614668 4.811666 3.470826 2.201500 1.076441 15 H 4.811747 4.327809 3.627071 3.481750 2.093090 16 H 3.472374 3.628512 3.548204 2.751436 2.090766 11 12 13 14 15 11 H 0.000000 12 H 1.752253 0.000000 13 C 3.305794 2.674192 0.000000 14 H 2.433395 3.052340 2.072986 0.000000 15 H 4.193014 3.737212 1.074977 2.418022 0.000000 16 H 3.680965 2.519219 1.072564 3.040410 1.824252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8431340 2.9437118 2.0740683 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 223.7767980711 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) = -231.688613424 A.U. after 9 cycles Convg = 0.5970D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243993 0.000661993 -0.000669167 2 6 -0.000617054 -0.000466433 0.000129132 3 1 -0.000160310 -0.000142074 -0.000124818 4 1 -0.000140304 0.000164395 -0.000284976 5 6 -0.004394234 0.000672580 0.000158546 6 1 -0.000033913 -0.000109223 0.000038129 7 1 0.000506048 -0.000821278 -0.000350038 8 1 -0.000099722 0.000075090 -0.000134145 9 6 -0.001376964 0.000717221 0.000804748 10 6 0.000694072 0.000053559 0.000174978 11 1 0.000287838 -0.000259915 0.000113025 12 1 0.000119809 0.000139892 0.000198700 13 6 0.004456793 -0.000018409 -0.000776551 14 1 0.000023046 -0.000048719 -0.000033016 15 1 -0.000415762 -0.000723144 0.000278017 16 1 -0.000093336 0.000104465 0.000477439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456793 RMS 0.001014754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000247163 Magnitude of corrector gradient = 0.0050760695 Magnitude of analytic gradient = 0.0070304211 Magnitude of difference = 0.0038320045 Angle between gradients (degrees)= 32.0293 Pt 25 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732642 -1.165927 -0.270464 2 6 0 -1.507754 0.004833 0.280837 3 1 0 -1.212470 -2.096226 0.016205 4 1 0 -0.709554 -1.126123 -1.353737 5 6 0 -1.631386 1.164854 -0.328089 6 1 0 -1.933885 -0.132935 1.259792 7 1 0 -2.154276 1.987559 0.119490 8 1 0 -1.205729 1.342151 -1.297624 9 6 0 0.731701 -1.166436 0.270468 10 6 0 1.507666 0.003806 -0.280855 11 1 0 1.211093 -2.097131 -0.016091 12 1 0 0.708691 -1.126589 1.353711 13 6 0 1.632408 1.163524 0.328100 14 1 0 1.933265 -0.134124 -1.259988 15 1 0 2.156087 1.985900 -0.119412 16 1 0 1.206615 1.341127 1.297821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508447 0.000000 3 H 1.085296 2.138147 0.000000 4 H 1.084250 2.141966 1.752360 0.000000 5 C 2.498720 1.315949 3.305853 2.674005 0.000000 6 H 2.202667 1.076532 2.433405 3.052203 2.072951 7 H 3.481031 2.091703 4.192250 3.735322 1.072653 8 H 2.751241 2.090736 3.680846 2.518276 1.073600 9 C 1.561059 2.527278 2.170013 2.171838 3.373034 10 C 2.527323 3.067288 3.449277 2.709960 3.347224 11 H 2.170242 3.449427 2.423778 2.533977 4.337922 12 H 2.171850 2.709945 2.533767 3.056419 3.681727 13 C 3.373141 3.347449 4.337807 3.681827 3.329104 14 H 3.025035 3.772805 3.920989 2.824419 3.906726 15 H 4.278036 4.184323 5.294272 4.406830 3.881058 16 H 3.536320 3.191823 4.394303 4.097534 3.275501 6 7 8 9 10 6 H 0.000000 7 H 2.417717 0.000000 8 H 3.040801 1.823323 0.000000 9 C 3.025266 4.277773 3.536320 0.000000 10 C 3.773138 4.183942 3.191786 1.508491 0.000000 11 H 3.921330 5.294221 4.394544 1.085415 2.138222 12 H 2.824780 4.406563 4.097469 1.084220 2.141952 13 C 3.907340 3.880918 3.275654 2.498662 1.315801 14 H 4.615641 4.807545 3.469018 2.202662 1.076503 15 H 4.808279 4.316979 3.620000 3.481108 2.091701 16 H 3.469445 3.619658 3.543408 2.751158 2.090760 11 12 13 14 15 11 H 0.000000 12 H 1.752346 0.000000 13 C 3.305729 2.673900 0.000000 14 H 2.433559 3.052210 2.072783 0.000000 15 H 4.192235 3.735322 1.072758 2.417657 0.000000 16 H 3.680761 2.518069 1.073871 3.040850 1.823672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8409529 2.9435588 2.0737271 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 223.7582315589 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) = -231.688619019 A.U. after 9 cycles Convg = 0.4760D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161115 0.000712591 -0.000759963 2 6 -0.000725113 -0.000380922 -0.000213450 3 1 0.000177342 0.000139690 -0.000183798 4 1 0.000222703 0.000108164 0.000073930 5 6 -0.002409411 -0.000941901 -0.000382984 6 1 0.000084034 -0.000052769 0.000018448 7 1 -0.000789648 0.000421046 0.000288876 8 1 -0.000447445 -0.000018550 0.000074096 9 6 0.000227728 0.000689165 0.000722665 10 6 0.000680767 -0.000554895 0.000131507 11 1 -0.000231898 0.000205021 0.000187263 12 1 -0.000230309 0.000115655 -0.000052037 13 6 0.002359267 -0.000693900 0.000621322 14 1 -0.000052959 -0.000072040 -0.000029683 15 1 0.000738983 0.000365486 -0.000253262 16 1 0.000557077 -0.000041842 -0.000242932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409411 RMS 0.000637607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101241 Magnitude of corrector gradient = 0.0052418730 Magnitude of analytic gradient = 0.0044174696 Magnitude of difference = 0.0024091485 Angle between gradients (degrees)= 27.2082 Pt 25 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733041 -1.165768 -0.270264 2 6 0 -1.507344 0.004560 0.281110 3 1 0 -1.211016 -2.096161 0.017001 4 1 0 -0.708825 -1.126533 -1.353280 5 6 0 -1.631067 1.164819 -0.327906 6 1 0 -1.932075 -0.132910 1.260599 7 1 0 -2.157329 1.987463 0.119562 8 1 0 -1.207578 1.342011 -1.297882 9 6 0 0.732254 -1.166224 0.270338 10 6 0 1.507363 0.003561 -0.281054 11 1 0 1.209659 -2.096892 -0.016914 12 1 0 0.707836 -1.126989 1.353305 13 6 0 1.631769 1.163691 0.327790 14 1 0 1.932276 -0.134239 -1.260464 15 1 0 2.158492 1.985914 -0.119770 16 1 0 1.208714 1.341223 1.297772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507722 0.000000 3 H 1.084718 2.137894 0.000000 4 H 1.083997 2.142017 1.752154 0.000000 5 C 2.498281 1.316210 3.305964 2.674363 0.000000 6 H 2.201822 1.076426 2.433272 3.052211 2.073176 7 H 3.481871 2.092960 4.193091 3.736897 1.074208 8 H 2.751388 2.090897 3.681026 2.519034 1.073123 9 C 1.561839 2.527182 2.169161 2.171271 3.372973 10 C 2.527223 3.066673 3.447789 2.708924 3.346708 11 H 2.169162 3.447757 2.420913 2.531413 4.336497 12 H 2.171085 2.708695 2.531204 3.054919 3.680941 13 C 3.372888 3.346609 4.336433 3.680965 3.328068 14 H 3.024642 3.771830 3.919354 2.822884 3.905717 15 H 4.279802 4.186265 5.294867 4.407990 3.883075 16 H 3.537535 3.193311 4.394436 4.098152 3.276935 6 7 8 9 10 6 H 0.000000 7 H 2.418406 0.000000 8 H 3.040742 1.824221 0.000000 9 C 3.024402 4.279973 3.537443 0.000000 10 C 3.771611 4.186445 3.193163 1.507721 0.000000 11 H 3.919153 5.295016 4.394311 1.084700 2.137826 12 H 2.822396 4.408073 4.097996 1.083953 2.142083 13 C 3.905418 3.883197 3.276660 2.498186 1.316081 14 H 4.613997 4.809465 3.469783 2.201908 1.076468 15 H 4.809113 4.322452 3.623946 3.481711 2.092774 16 H 3.469727 3.624369 3.546250 2.751350 2.090747 11 12 13 14 15 11 H 0.000000 12 H 1.752153 0.000000 13 C 3.305813 2.674425 0.000000 14 H 2.433229 3.052310 2.073036 0.000000 15 H 4.192871 3.736913 1.074149 2.418141 0.000000 16 H 3.680902 2.519133 1.073013 3.040576 1.824042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8412302 2.9441537 2.0740842 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 223.7687494550 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) = -231.688619041 A.U. after 8 cycles Convg = 0.7999D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650873 0.000783355 -0.000753904 2 6 -0.000762961 0.000130762 -0.000341205 3 1 -0.000140945 -0.000134678 -0.000128740 4 1 0.000047164 0.000142126 -0.000101706 5 6 -0.003505541 -0.000530254 0.000430620 6 1 -0.000034150 -0.000046346 0.000046195 7 1 -0.000021669 -0.000379938 -0.000107377 8 1 -0.000232712 0.000039856 -0.000185980 9 6 -0.000657923 0.000774667 0.000702756 10 6 0.000761136 -0.000010227 0.000250307 11 1 0.000140677 -0.000151756 0.000134643 12 1 -0.000022756 0.000149205 0.000133046 13 6 0.003555246 -0.000423801 -0.000393744 14 1 -0.000002034 -0.000053902 -0.000027695 15 1 0.000049726 -0.000344371 0.000091536 16 1 0.000175869 0.000055303 0.000251246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555246 RMS 0.000802226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049997 Magnitude of corrector gradient = 0.0047499104 Magnitude of analytic gradient = 0.0055579837 Magnitude of difference = 0.0017183254 Angle between gradients (degrees)= 16.9724 Pt 25 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733082 -1.165791 -0.270369 2 6 0 -1.507950 0.004928 0.280679 3 1 0 -1.212661 -2.096096 0.016587 4 1 0 -0.709073 -1.126540 -1.353404 5 6 0 -1.630978 1.164614 -0.327928 6 1 0 -1.934119 -0.132468 1.259676 7 1 0 -2.155036 1.987571 0.119386 8 1 0 -1.205832 1.341775 -1.297694 9 6 0 0.732136 -1.166328 0.270399 10 6 0 1.507709 0.003757 -0.280863 11 1 0 1.210795 -2.097036 -0.016562 12 1 0 0.708530 -1.126875 1.353527 13 6 0 1.632157 1.163472 0.328088 14 1 0 1.933081 -0.133911 -1.260123 15 1 0 2.156767 1.986037 -0.119318 16 1 0 1.207349 1.340830 1.297955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508197 0.000000 3 H 1.085268 2.138046 0.000000 4 H 1.084012 2.142114 1.752289 0.000000 5 C 2.498063 1.315450 3.305436 2.674116 0.000000 6 H 2.202563 1.076537 2.433435 3.052393 2.072390 7 H 3.481028 2.091796 4.192252 3.735988 1.073306 8 H 2.750778 2.090382 3.680535 2.518423 1.073583 9 C 1.561824 2.527831 2.170512 2.171497 3.372772 10 C 2.527666 3.067495 3.449387 2.709619 3.346813 11 H 2.170321 3.449374 2.423683 2.532766 4.337163 12 H 2.171819 2.710122 2.533333 3.055662 3.681237 13 C 3.373125 3.347349 4.337604 3.681430 3.328424 14 H 3.025363 3.772803 3.921206 2.824003 3.906107 15 H 4.278793 4.185085 5.294840 4.407282 3.881399 16 H 3.536674 3.192544 4.394408 4.097596 3.275767 6 7 8 9 10 6 H 0.000000 7 H 2.417360 0.000000 8 H 3.040384 1.823774 0.000000 9 C 3.025963 4.278510 3.536272 0.000000 10 C 3.773327 4.184664 3.191793 1.508146 0.000000 11 H 3.921581 5.294461 4.393952 1.085209 2.138070 12 H 2.825110 4.407140 4.097315 1.084104 2.142019 13 C 3.907127 3.881434 3.275537 2.498267 1.315769 14 H 4.615694 4.807955 3.468694 2.202420 1.076496 15 H 4.808850 4.318406 3.620872 3.481216 2.092082 16 H 3.470000 3.621179 3.544128 2.750917 2.090609 11 12 13 14 15 11 H 0.000000 12 H 1.752321 0.000000 13 C 3.305638 2.674004 0.000000 14 H 2.433517 3.052323 2.072721 0.000000 15 H 4.192482 3.735891 1.073313 2.417778 0.000000 16 H 3.680610 2.518229 1.073573 3.040611 1.823828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8418634 2.9435374 2.0738171 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 223.7647607533 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) = -231.688618279 A.U. after 9 cycles Convg = 0.2566D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253910 0.000600574 -0.000604383 2 6 -0.000623677 -0.000835739 0.000141247 3 1 0.000180607 0.000126641 -0.000184130 4 1 0.000104027 0.000152665 -0.000093230 5 6 -0.002878254 -0.000029637 -0.000577869 6 1 0.000075907 -0.000102651 0.000008460 7 1 -0.000484009 0.000083162 0.000113788 8 1 -0.000403228 0.000009392 0.000084009 9 6 -0.000301412 0.000637386 0.000706767 10 6 0.000676823 -0.000472486 0.000069079 11 1 -0.000138860 0.000103139 0.000173970 12 1 -0.000136595 0.000136697 0.000025871 13 6 0.002817775 -0.000399801 0.000347180 14 1 -0.000041272 -0.000081772 -0.000026121 15 1 0.000477381 0.000071863 -0.000114325 16 1 0.000420877 0.000000566 -0.000070313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878254 RMS 0.000669593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021774 Magnitude of corrector gradient = 0.0049214259 Magnitude of analytic gradient = 0.0046390782 Magnitude of difference = 0.0012837399 Angle between gradients (degrees)= 15.0599 Pt 25 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732773 -1.165883 -0.270284 2 6 0 -1.507292 0.004571 0.281165 3 1 0 -1.211005 -2.096191 0.017178 4 1 0 -0.709538 -1.126626 -1.353501 5 6 0 -1.631201 1.164961 -0.328135 6 1 0 -1.932047 -0.132862 1.260665 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206879 1.341981 -1.297885 9 6 0 0.731944 -1.166347 0.270330 10 6 0 1.507409 0.003642 -0.281000 11 1 0 1.209939 -2.096947 -0.017018 12 1 0 0.708338 -1.127191 1.353421 13 6 0 1.631856 1.163665 0.327931 14 1 0 1.932393 -0.134055 -1.260409 15 1 0 2.157004 1.986275 -0.119700 16 1 0 1.207597 1.341097 1.297750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507959 0.000000 3 H 1.084810 2.137914 0.000000 4 H 1.084177 2.141997 1.752223 0.000000 5 C 2.498671 1.316475 3.306194 2.674361 0.000000 6 H 2.202089 1.076441 2.433273 3.052205 2.073437 7 H 3.481837 2.092908 4.193206 3.736529 1.073671 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561301 2.526924 2.168813 2.171699 3.373072 10 C 2.527117 3.066668 3.447895 2.709726 3.346902 11 H 2.169136 3.447990 2.421186 2.532213 4.336924 12 H 2.171339 2.709176 2.531478 3.055781 3.681716 13 C 3.372851 3.346630 4.336483 3.681680 3.328358 14 H 3.024587 3.771883 3.919586 2.823767 3.905864 15 H 4.278970 4.185081 5.294218 4.407888 3.881816 16 H 3.536766 3.192235 4.393682 4.098072 3.276171 6 7 8 9 10 6 H 0.000000 7 H 2.418672 0.000000 8 H 3.040922 1.823884 0.000000 9 C 3.024186 4.279086 3.536954 0.000000 10 C 3.771634 4.185214 3.192579 1.508040 0.000000 11 H 3.919461 5.294550 4.394070 1.084926 2.137907 12 H 2.822929 4.407840 4.098083 1.084055 2.142109 13 C 3.905430 3.881781 3.276200 2.498422 1.316030 14 H 4.614077 4.808261 3.469166 2.202242 1.076482 15 H 4.807961 4.319307 3.622008 3.481658 2.092564 16 H 3.468616 3.621901 3.544998 2.751202 2.090723 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.305842 2.674423 0.000000 14 H 2.433291 3.052333 2.072974 0.000000 15 H 4.192871 3.736628 1.073704 2.418153 0.000000 16 H 3.680865 2.518890 1.073325 3.040654 1.823950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8404408 2.9443800 2.0741064 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 223.7651256433 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) = -231.688617481 A.U. after 9 cycles Convg = 0.2364D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270154 0.000812906 -0.000795164 2 6 -0.000816635 0.000376092 -0.000523827 3 1 -0.000109415 -0.000098200 -0.000150562 4 1 0.000155484 0.000123579 0.000030625 5 6 -0.003026451 -0.001075658 0.000439870 6 1 -0.000011452 -0.000036999 0.000042978 7 1 -0.000314851 -0.000130943 0.000026697 8 1 -0.000313886 0.000020038 -0.000154139 9 6 -0.000185021 0.000769553 0.000658284 10 6 0.000736057 -0.000134310 0.000234773 11 1 0.000037343 -0.000045952 0.000162815 12 1 -0.000120674 0.000146572 0.000057928 13 6 0.003079910 -0.000539656 -0.000074929 14 1 -0.000015131 -0.000069762 -0.000023335 15 1 0.000301457 -0.000140051 -0.000012750 16 1 0.000333109 0.000022789 0.000080736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079910 RMS 0.000722374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016139 Magnitude of corrector gradient = 0.0046996548 Magnitude of analytic gradient = 0.0050047534 Magnitude of difference = 0.0012925817 Angle between gradients (degrees)= 14.8809 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000066715 Current lowest Hessian eigenvalue = 0.0000063767 Pt 25 Step number 7 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 = 0.30719 NET REACTION COORDINATE UP TO THIS POINT = 7.81480 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 7 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.31435 3 -0.00465 0.62857 4 -0.00964 0.94278 5 -0.01551 1.25700 6 -0.02167 1.57120 7 -0.02767 1.88539 8 -0.03325 2.19953 9 -0.03822 2.51356 10 -0.04256 2.82745 11 -0.04630 3.14129 12 -0.04955 3.45523 13 -0.05240 3.76933 14 -0.05491 4.08354 15 -0.05712 4.39781 16 -0.05907 4.71206 17 -0.06079 5.02606 18 -0.06230 5.33960 19 -0.06360 5.64569 20 -0.06477 5.95737 21 -0.06579 6.26669 22 -0.06668 6.57576 23 -0.06748 6.88870 24 -0.06817 7.19624 25 -0.06878 7.50761 26 -0.06930 7.81480 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 69 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732773 -1.165883 -0.270284 2 6 0 -1.507292 0.004571 0.281165 3 1 0 -1.211005 -2.096191 0.017178 4 1 0 -0.709538 -1.126626 -1.353501 5 6 0 -1.631201 1.164961 -0.328135 6 1 0 -1.932047 -0.132862 1.260665 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206879 1.341981 -1.297885 9 6 0 0.731944 -1.166347 0.270330 10 6 0 1.507409 0.003642 -0.281000 11 1 0 1.209939 -2.096947 -0.017018 12 1 0 0.708338 -1.127191 1.353421 13 6 0 1.631856 1.163665 0.327931 14 1 0 1.932393 -0.134055 -1.260409 15 1 0 2.157004 1.986275 -0.119700 16 1 0 1.207597 1.341097 1.297750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507959 0.000000 3 H 1.084810 2.137914 0.000000 4 H 1.084177 2.141997 1.752223 0.000000 5 C 2.498671 1.316475 3.306194 2.674361 0.000000 6 H 2.202089 1.076441 2.433273 3.052205 2.073437 7 H 3.481837 2.092908 4.193206 3.736529 1.073671 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561301 2.526924 2.168813 2.171699 3.373072 10 C 2.527117 3.066668 3.447895 2.709726 3.346902 11 H 2.169136 3.447990 2.421186 2.532213 4.336924 12 H 2.171339 2.709176 2.531478 3.055781 3.681716 13 C 3.372851 3.346630 4.336483 3.681680 3.328358 14 H 3.024587 3.771883 3.919586 2.823767 3.905864 15 H 4.278970 4.185081 5.294218 4.407888 3.881816 16 H 3.536766 3.192235 4.393682 4.098072 3.276171 6 7 8 9 10 6 H 0.000000 7 H 2.418672 0.000000 8 H 3.040922 1.823884 0.000000 9 C 3.024186 4.279086 3.536954 0.000000 10 C 3.771634 4.185214 3.192579 1.508040 0.000000 11 H 3.919461 5.294550 4.394070 1.084926 2.137907 12 H 2.822929 4.407840 4.098083 1.084055 2.142109 13 C 3.905430 3.881781 3.276200 2.498422 1.316030 14 H 4.614077 4.808261 3.469166 2.202242 1.076482 15 H 4.807961 4.319307 3.622008 3.481658 2.092564 16 H 3.468616 3.621901 3.544998 2.751202 2.090723 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.305842 2.674423 0.000000 14 H 2.433291 3.052333 2.072974 0.000000 15 H 4.192871 3.736628 1.073704 2.418153 0.000000 16 H 3.680865 2.518890 1.073325 3.040654 1.823950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8404408 2.9443800 2.0741064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16697 -11.16690 -11.16566 -11.16548 -11.15308 Alpha occ. eigenvalues -- -11.15286 -1.09846 -1.04275 -0.97388 -0.86566 Alpha occ. eigenvalues -- -0.75497 -0.74987 -0.65469 -0.63506 -0.60125 Alpha occ. eigenvalues -- -0.57744 -0.55820 -0.51431 -0.51117 -0.46696 Alpha occ. eigenvalues -- -0.46493 -0.35885 -0.35185 Alpha virt. eigenvalues -- 0.19021 0.19121 0.29225 0.29394 0.30728 Alpha virt. eigenvalues -- 0.33078 0.33303 0.35528 0.36624 0.37859 Alpha virt. eigenvalues -- 0.38603 0.38665 0.44130 0.50751 0.52565 Alpha virt. eigenvalues -- 0.59105 0.60527 0.86140 0.87035 0.92870 Alpha virt. eigenvalues -- 0.92961 0.96401 1.02430 1.04679 1.05241 Alpha virt. eigenvalues -- 1.07312 1.09085 1.11992 1.12747 1.18573 Alpha virt. eigenvalues -- 1.20311 1.20402 1.29578 1.31044 1.34832 Alpha virt. eigenvalues -- 1.34871 1.37091 1.39663 1.40510 1.44816 Alpha virt. eigenvalues -- 1.45498 1.53883 1.58286 1.62542 1.67352 Alpha virt. eigenvalues -- 1.74708 1.78946 1.97672 2.13510 2.35547 Alpha virt. eigenvalues -- 2.51332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453168 0.278366 0.387546 0.391652 -0.085385 -0.039354 2 C 0.278366 5.291607 -0.044483 -0.047787 0.539690 0.401229 3 H 0.387546 -0.044483 0.503249 -0.023605 0.002431 -0.001740 4 H 0.391652 -0.047787 -0.023605 0.496689 0.000765 0.002140 5 C -0.085385 0.539690 0.002431 0.000765 5.188658 -0.042016 6 H -0.039354 0.401229 -0.001740 0.002140 -0.042016 0.461064 7 H 0.002565 -0.051098 -0.000055 0.000030 0.395693 -0.002175 8 H -0.002195 -0.053610 0.000043 0.001961 0.399485 0.002300 9 C 0.242280 -0.094017 -0.041954 -0.042049 -0.000054 0.000836 10 C -0.093971 -0.006591 0.003893 -0.001965 -0.000875 0.000074 11 H -0.041911 0.003892 -0.001494 -0.000802 -0.000041 -0.000043 12 H -0.042104 -0.001967 -0.000801 0.002870 0.000319 0.000994 13 C -0.000050 -0.000875 -0.000042 0.000319 -0.000529 -0.000021 14 H 0.000832 0.000074 -0.000043 0.000993 -0.000021 0.000003 15 H -0.000062 0.000030 0.000001 -0.000001 0.000161 0.000000 16 H -0.000050 0.000872 0.000001 0.000021 0.000643 0.000054 7 8 9 10 11 12 1 C 0.002565 -0.002195 0.242280 -0.093971 -0.041911 -0.042104 2 C -0.051098 -0.053610 -0.094017 -0.006591 0.003892 -0.001967 3 H -0.000055 0.000043 -0.041954 0.003893 -0.001494 -0.000801 4 H 0.000030 0.001961 -0.042049 -0.001965 -0.000802 0.002870 5 C 0.395693 0.399485 -0.000054 -0.000875 -0.000041 0.000319 6 H -0.002175 0.002300 0.000836 0.000074 -0.000043 0.000994 7 H 0.470860 -0.021791 -0.000062 0.000030 0.000001 -0.000001 8 H -0.021791 0.464971 -0.000050 0.000871 0.000001 0.000021 9 C -0.000062 -0.000050 5.453072 0.278449 0.387544 0.391653 10 C 0.000030 0.000871 0.278449 5.291605 -0.044494 -0.047774 11 H 0.000001 0.000001 0.387544 -0.044494 0.503283 -0.023613 12 H -0.000001 0.000021 0.391653 -0.047774 -0.023613 0.496705 13 C 0.000161 0.000643 -0.085424 0.539590 0.002434 0.000771 14 H 0.000000 0.000054 -0.039323 0.401262 -0.001741 0.002138 15 H -0.000001 0.000013 0.002568 -0.051136 -0.000055 0.000029 16 H 0.000013 0.000024 -0.002204 -0.053644 0.000043 0.001962 13 14 15 16 1 C -0.000050 0.000832 -0.000062 -0.000050 2 C -0.000875 0.000074 0.000030 0.000872 3 H -0.000042 -0.000043 0.000001 0.000001 4 H 0.000319 0.000993 -0.000001 0.000021 5 C -0.000529 -0.000021 0.000161 0.000643 6 H -0.000021 0.000003 0.000000 0.000054 7 H 0.000161 0.000000 -0.000001 0.000013 8 H 0.000643 0.000054 0.000013 0.000024 9 C -0.085424 -0.039323 0.002568 -0.002204 10 C 0.539590 0.401262 -0.051136 -0.053644 11 H 0.002434 -0.001741 -0.000055 0.000043 12 H 0.000771 0.002138 0.000029 0.001962 13 C 5.188723 -0.042075 0.395733 0.399512 14 H -0.042075 0.461089 -0.002183 0.002304 15 H 0.395733 -0.002183 0.470875 -0.021786 16 H 0.399512 0.002304 -0.021786 0.465012 Mulliken atomic charges: 1 1 C -0.451327 2 C -0.215329 3 H 0.217052 4 H 0.218769 5 C -0.398924 6 H 0.216657 7 H 0.205831 8 H 0.207260 9 C -0.451264 10 C -0.215324 11 H 0.216997 12 H 0.218797 13 C -0.398871 14 H 0.216638 15 H 0.205814 16 H 0.207223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015505 2 C 0.001328 5 C 0.014168 9 C -0.015471 10 C 0.001315 13 C 0.014166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.938102 2 C -0.491424 3 H 0.507064 4 H 0.387840 5 C -0.862709 6 H 0.488257 7 H 0.580982 8 H 0.328056 9 C -0.938099 10 C -0.491235 11 H 0.507082 12 H 0.387824 13 C -0.862864 14 H 0.488329 15 H 0.580964 16 H 0.328038 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043199 2 C -0.003167 3 H 0.000000 4 H 0.000000 5 C 0.046328 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043194 10 C -0.002906 11 H 0.000000 12 H 0.000000 13 C 0.046138 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.9819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2586 Z= 0.0002 Tot= 0.2586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0683 YY= -36.9616 ZZ= -37.3413 XY= 0.0016 XZ= -2.3143 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2779 YY= 1.8288 ZZ= 1.4491 XY= 0.0016 XZ= -2.3143 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0124 YYY= 1.8194 ZZZ= 0.0001 XYY= -0.0020 XXY= 2.6013 XXZ= -0.0006 XZZ= -0.0008 YZZ= 0.4708 YYZ= -0.0001 XYZ= 0.4419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.4323 YYYY= -298.2143 ZZZZ= -91.4286 XXXY= 0.0636 XXXZ= -28.8829 YYYX= 0.0247 YYYZ= 0.0100 ZZZX= -12.1887 ZZZY= 0.0104 XXYY= -121.3197 XXZZ= -96.6845 YYZZ= -67.4699 XXYZ= 0.0080 YYXZ= -5.1143 ZZXY= 0.0134 N-N= 2.237651256433D+02 E-N=-9.858967520343D+02 KE= 2.312917368251D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.037 0.003 61.608 -5.154 -0.005 46.357 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270154 0.000812906 -0.000795164 2 6 -0.000816635 0.000376092 -0.000523827 3 1 -0.000109415 -0.000098200 -0.000150562 4 1 0.000155484 0.000123579 0.000030625 5 6 -0.003026451 -0.001075658 0.000439870 6 1 -0.000011452 -0.000036999 0.000042978 7 1 -0.000314851 -0.000130943 0.000026697 8 1 -0.000313886 0.000020038 -0.000154139 9 6 -0.000185021 0.000769553 0.000658284 10 6 0.000736057 -0.000134310 0.000234773 11 1 0.000037343 -0.000045952 0.000162815 12 1 -0.000120674 0.000146572 0.000057928 13 6 0.003079910 -0.000539656 -0.000074929 14 1 -0.000015131 -0.000069762 -0.000023335 15 1 0.000301457 -0.000140051 -0.000012750 16 1 0.000333109 0.000022789 0.000080736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079910 RMS 0.000722374 This type of calculation cannot be archived. THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:20:25 2012.