Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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_100.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcfc) rhf/3-21g guess=read geom=connect ivity ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=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=100,44=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=100,44=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_100 ------------- 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 = 100 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 -0.977582 -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 1.317447 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 3.378430 2.705613 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121272 7 H 3.378413 2.130161 4.251445 3.756680 1.076009 8 H 2.705516 2.127325 3.756537 2.556029 1.074290 9 C 2.020488 2.676766 2.457296 2.392088 3.146668 10 C 2.677006 2.879180 3.479830 2.777012 2.676873 11 H 2.457203 3.479577 2.631901 2.545446 4.036526 12 H 2.392436 2.777031 2.545980 3.106571 3.448157 13 C 3.146765 2.676828 4.036636 3.448091 2.020490 14 H 3.199876 3.574158 4.043295 2.922038 3.199687 15 H 4.036685 3.479757 5.000248 4.165167 2.457357 16 H 3.447977 2.776630 4.165038 4.022890 2.391930 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056372 1.801558 0.000000 9 C 3.199561 4.036637 3.448108 0.000000 10 C 3.573997 3.479789 2.777214 1.389307 0.000000 11 H 4.043026 5.000206 4.165044 1.076011 2.130202 12 H 2.921928 4.165241 4.023166 1.074265 2.127253 13 C 3.199459 2.457360 2.392620 2.412350 1.389280 14 H 4.424173 4.043196 2.922151 2.121284 1.075853 15 H 4.042985 2.632154 2.546248 3.378357 2.130026 16 H 2.921334 2.545411 3.106597 2.705810 2.127510 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 3.056326 2.121285 0.000000 15 H 4.251426 3.756512 1.075962 2.437306 0.000000 16 H 3.756947 2.556266 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): 4.5906909 4.0334171 2.4715417 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 231.7557395073 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_100.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 -0.65470 -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 -0.112850 -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 -0.112850 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 0.008837 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= -404.6676 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= 2.317557395073D+02 E-N=-1.001852087002D+03 KE= 2.312264280835D+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 0.000022656 -0.000009011 -0.000005073 2 6 0.000026867 0.000091073 -0.000023412 3 1 0.000004808 -0.000028885 0.000022858 4 1 -0.000012984 0.000017566 -0.000014315 5 6 -0.000037841 -0.000050480 -0.000016912 6 1 -0.000002261 -0.000014663 -0.000007180 7 1 0.000023250 -0.000001595 -0.000006299 8 1 0.000016807 0.000006425 0.000039386 9 6 0.000045448 0.000012671 0.000023725 10 6 -0.000056614 -0.000049256 0.000028348 11 1 -0.000005297 0.000010229 0.000007030 12 1 -0.000018922 -0.000009896 -0.000021274 13 6 -0.000027352 0.000016008 -0.000039682 14 1 -0.000001014 0.000009806 0.000004576 15 1 -0.000010017 0.000031389 -0.000010179 16 1 0.000032465 -0.000031381 0.000018402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091073 RMS 0.000027318 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 -1.209321 -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 -1.280252 -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 -1.314852 9 6 0 0.953810 -1.210007 0.253487 10 6 0 1.412620 0.006462 -0.277615 11 1 0 1.300083 -2.125122 -0.196479 12 1 0 0.833099 -1.280697 1.320247 13 6 0 1.000278 1.202327 0.260031 14 1 0 1.804612 0.002277 -1.279514 15 1 0 1.301750 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 2.124271 4.251446 3.760533 1.075607 8 H 2.706016 2.122578 3.752720 2.556117 1.073729 9 C 1.974803 2.661235 2.434521 2.382593 3.146668 10 C 2.661470 2.879179 3.483163 2.790845 2.692554 11 H 2.434434 3.482919 2.631429 2.555348 4.045771 12 H 2.382929 2.790865 2.555869 3.122529 3.467621 13 C 3.146762 2.692507 4.045876 3.467556 2.066189 14 H 3.183565 3.574174 4.043508 2.933875 3.216120 15 H 4.027561 3.476432 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 1.805480 0.000000 9 C 3.183233 4.027515 3.428881 0.000000 10 C 3.573990 3.476459 2.763405 1.404411 0.000000 11 H 4.043228 5.000209 4.156700 1.076945 2.136094 12 H 2.933739 4.173614 4.023179 1.075892 2.132085 13 C 3.215865 2.480137 2.402164 2.412790 1.374476 14 H 4.424178 4.043005 2.910369 2.131569 1.075860 15 H 4.042781 2.632637 2.536393 3.385005 2.124135 16 H 2.909501 2.535521 3.090712 2.706302 2.122757 11 12 13 14 15 11 H 0.000000 12 H 1.797661 0.000000 13 C 3.371973 2.705072 0.000000 14 H 2.439947 3.057550 2.111226 0.000000 15 H 4.251428 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): 4.5906030 4.0325833 2.4712135 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 231.7545999906 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 0.012703662 -0.002346906 0.001540444 2 6 -0.000032873 0.003648548 0.000324953 3 1 0.000009964 0.000168260 -0.000143462 4 1 -0.000413736 -0.000047851 0.000241705 5 6 -0.012595439 -0.001278903 -0.002208845 6 1 -0.000050549 0.000118373 -0.000026662 7 1 -0.000034751 -0.000094850 0.000004333 8 1 0.000508196 -0.000154772 0.000538956 9 6 -0.012636600 -0.002318275 -0.001521376 10 6 0.000004920 0.003507176 -0.000320931 11 1 -0.000010275 0.000207179 0.000173040 12 1 0.000381519 -0.000075961 -0.000277508 13 6 0.012528089 -0.001220196 0.002154650 14 1 0.000048893 0.000142461 0.000024700 15 1 0.000048679 -0.000061926 -0.000020962 16 1 -0.000459700 -0.000192355 -0.000483037 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703662 RMS 0.003798016 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 -1.301755 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 1.928856 2.645775 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 4.044549 2.944939 3.233945 15 H 4.019659 3.474473 5.001075 4.181394 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 4.426002 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 2.117649 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): 4.5887888 4.0303546 2.4696412 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 231.7429568919 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) = -231.623963636 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 0.022927889 -0.004028791 0.003097473 2 6 -0.000081140 0.005358328 0.000887688 3 1 0.000125547 0.000392434 -0.000294620 4 1 -0.000504786 -0.000105123 0.000539998 5 6 -0.022625717 -0.001395929 -0.004379665 6 1 -0.000164296 0.000221046 -0.000039057 7 1 -0.000347014 -0.000142012 -0.000058495 8 1 0.000783275 -0.000294488 0.001025603 9 6 -0.022917221 -0.004014877 -0.003118471 10 6 0.000072903 0.005359001 -0.000884543 11 1 -0.000124948 0.000396074 0.000298367 12 1 0.000503423 -0.000106059 -0.000522419 13 6 0.022629224 -0.001424401 0.004350683 14 1 0.000159154 0.000220001 0.000036461 15 1 0.000346118 -0.000142282 0.000060089 16 1 -0.000782412 -0.000292923 -0.000999092 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927889 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 -0.847588 -1.283942 -1.321260 5 6 0 -1.045119 1.198305 -0.267062 6 1 0 -1.808161 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 0.246534 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 2.555070 1.072592 9 C 1.882315 2.629723 2.387344 2.354544 3.148674 10 C 2.629815 2.879347 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 3.153897 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 4.137892 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 3.389070 0.000000 10 C 3.577569 3.476003 2.734161 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 4.429712 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 4.0263565 2.4666647 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 231.7162527517 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) = -231.628957258 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 0.029359264 -0.004584877 0.004658689 2 6 0.000062019 0.005671643 0.001292361 3 1 0.000331887 0.000410148 -0.000309509 4 1 -0.000331409 -0.000130386 0.000515968 5 6 -0.029144847 -0.001261462 -0.005790596 6 1 -0.000310826 0.000209258 -0.000061314 7 1 -0.000906435 0.000002835 -0.000150680 8 1 0.000854054 -0.000312127 0.001133586 9 6 -0.029353813 -0.004565363 -0.004645386 10 6 -0.000067416 0.005664912 -0.001302226 11 1 -0.000329344 0.000408713 0.000309061 12 1 0.000330879 -0.000130045 -0.000524167 13 6 0.029139359 -0.001280262 0.005805603 14 1 0.000308268 0.000208725 0.000060294 15 1 0.000905950 0.000001724 0.000150213 16 1 -0.000847592 -0.000313436 -0.001141898 ------------------------------------------------------------------- Cartesian Forces: Max 0.029359264 RMS 0.008723924 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 3.517169 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 2.429161 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 4.006497 1.079618 2.142257 13 C 3.274360 2.563840 2.429987 2.424609 1.340779 14 H 4.434734 4.059587 2.883450 2.164364 1.075725 15 H 4.059522 2.667295 2.523757 3.406846 2.109276 16 H 2.883199 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): 4.5804862 4.0202591 2.4625999 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 231.6818593923 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) = -231.634826452 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 0.031987345 -0.004314247 0.005652938 2 6 0.000274638 0.004808531 0.001669832 3 1 0.000593876 0.000347696 -0.000247453 4 1 0.000027462 -0.000117462 0.000539793 5 6 -0.032313786 -0.000690793 -0.006684498 6 1 -0.000457798 0.000115668 -0.000085819 7 1 -0.001615065 0.000115556 -0.000308128 8 1 0.000701469 -0.000260964 0.001108243 9 6 -0.031983682 -0.004293349 -0.005652835 10 6 -0.000279455 0.004808875 -0.001674729 11 1 -0.000593504 0.000347935 0.000248120 12 1 -0.000025712 -0.000117006 -0.000537324 13 6 0.032316039 -0.000718398 0.006684551 14 1 0.000454765 0.000114831 0.000084408 15 1 0.001614805 0.000114055 0.000308250 16 1 -0.000701397 -0.000260928 -0.001105349 ------------------------------------------------------------------- Cartesian Forces: Max 0.032316039 RMS 0.009562405 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 -0.862856 -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 1.335203 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 4.009293 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 2.962591 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 4.0113247 2.4573484 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 231.6361368771 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) = -231.640982316 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 0.031373015 -0.003471528 0.006064836 2 6 0.000508444 0.003503151 0.001871602 3 1 0.000833835 0.000249634 -0.000155072 4 1 0.000396345 -0.000075758 0.000497759 5 6 -0.032975074 -0.000229507 -0.007034432 6 1 -0.000572391 -0.000032351 -0.000120869 7 1 -0.002344172 0.000203468 -0.000478407 8 1 0.000401243 -0.000142937 0.000988735 9 6 -0.031369291 -0.003450080 -0.006058222 10 6 -0.000513015 0.003500471 -0.001878455 11 1 -0.000832976 0.000249476 0.000154863 12 1 -0.000395618 -0.000075063 -0.000500356 13 6 0.032973381 -0.000254154 0.007041608 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 0.032975074 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 0.187453 4 1 0 -0.843780 -1.286577 -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 3.541857 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 3.507623 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 2.644513 2.458747 2.438257 1.328957 14 H 4.448820 4.093860 2.882817 2.183706 1.075699 15 H 4.093813 2.740325 2.548804 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): 4.5712493 3.9983420 2.4507227 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 231.5746448991 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) = -231.646992903 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 0.028251697 -0.002323135 0.005826555 2 6 0.000656747 0.002194242 0.001889879 3 1 0.000953073 0.000132444 -0.000065529 4 1 0.000654114 -0.000020086 0.000403742 5 6 -0.032016553 -0.000016339 -0.006891060 6 1 -0.000643546 -0.000189898 -0.000166083 7 1 -0.002968916 0.000218481 -0.000630325 8 1 0.000053548 0.000008783 0.000796586 9 6 -0.028248282 -0.002304100 -0.005825353 10 6 -0.000661257 0.002194448 -0.001894291 11 1 -0.000953123 0.000133037 0.000065810 12 1 -0.000652527 -0.000019304 -0.000402130 13 6 0.032018862 -0.000042595 0.006889967 14 1 0.000641285 -0.000190559 0.000165043 15 1 0.002968867 0.000216165 0.000630547 16 1 -0.000053989 0.000008416 -0.000793359 ------------------------------------------------------------------- Cartesian Forces: Max 0.032018862 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= -0.0013178140 Current lowest Hessian eigenvalue = 0.0009920249 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 -1.828038 0.007336 1.275092 7 1 0 -1.385184 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 2.098304 3.723283 2.552674 1.070696 9 C 1.703273 2.561894 2.275251 2.262434 3.159654 10 C 2.561941 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 4.017931 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 3.102852 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 2.796520 2.574436 3.430330 2.102377 16 H 2.889350 2.574278 3.004835 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 3.9794530 2.4422955 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 231.4835583653 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) = -231.652568977 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 0.023380950 -0.001135620 0.005013723 2 6 0.000602444 0.001137778 0.001737563 3 1 0.000922351 0.000037065 -0.000012927 4 1 0.000743072 0.000042825 0.000262734 5 6 -0.030099230 -0.000053896 -0.006367072 6 1 -0.000670741 -0.000324941 -0.000212204 7 1 -0.003400927 0.000139311 -0.000746045 8 1 -0.000281678 0.000163006 0.000586135 9 6 -0.023377240 -0.001119455 -0.005008500 10 6 -0.000606841 0.001136337 -0.001742867 11 1 -0.000921931 0.000037266 0.000012713 12 1 -0.000742418 0.000043645 -0.000264521 13 6 0.030097632 -0.000076737 0.006372486 14 1 0.000669300 -0.000325553 0.000211310 15 1 0.003400883 0.000136898 0.000746083 16 1 0.000284374 0.000162071 -0.000588612 ------------------------------------------------------------------- Cartesian Forces: Max 0.030099230 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 1.166097 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 3.462011 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 3.376272 15 H 4.028058 3.555794 5.036984 4.244073 2.753528 16 H 3.316146 2.703352 4.099814 3.975690 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 3.555766 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 3.376174 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 3.9523838 2.4314625 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 231.3409238261 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) = -231.657545871 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 0.017614323 -0.000097181 0.003788659 2 6 0.000251170 0.000379276 0.001475506 3 1 0.000757632 -0.000017743 -0.000006739 4 1 0.000682724 0.000107336 0.000118239 5 6 -0.027661797 -0.000208808 -0.005595548 6 1 -0.000659069 -0.000416601 -0.000248931 7 1 -0.003594860 -0.000031393 -0.000818383 8 1 -0.000571842 0.000291790 0.000390300 9 6 -0.017610858 -0.000085421 -0.003787879 10 6 -0.000255076 0.000379827 -0.001478612 11 1 -0.000757884 -0.000017103 0.000007013 12 1 -0.000681326 0.000108061 -0.000116759 13 6 0.027664655 -0.000231933 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 0.027664655 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 2.456490 14 H 3.086077 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 2.819248 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 2.653194 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 3.9149980 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 231.1186412554 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) = -231.661878219 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 0.012014943 0.000672684 0.002465166 2 6 -0.000413057 -0.000071172 0.001141664 3 1 0.000521479 -0.000032671 -0.000039950 4 1 0.000529322 0.000165652 -0.000019836 5 6 -0.025002319 -0.000391265 -0.004674368 6 1 -0.000619035 -0.000458169 -0.000263068 7 1 -0.003541190 -0.000255966 -0.000842879 8 1 -0.000797830 0.000378875 0.000216791 9 6 -0.012011333 0.000681091 -0.002460259 10 6 0.000409588 -0.000073091 -0.001146000 11 1 -0.000520981 -0.000032693 0.000039727 12 1 -0.000529172 0.000166205 0.000017712 13 6 0.024998481 -0.000409824 0.004681662 14 1 0.000618280 -0.000458739 0.000262370 15 1 0.003540769 -0.000258474 0.000842920 16 1 0.000802054 0.000377558 -0.000221652 ------------------------------------------------------------------- Cartesian Forces: Max 0.025002319 RMS 0.005826578 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 -1.513661 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 2.524840 2.881396 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 2.512424 14 H 3.081416 3.616520 4.019890 2.956474 3.439390 15 H 4.059565 3.624742 5.069931 4.281605 2.890735 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 2.956363 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 2.704867 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 3.8667705 2.4004024 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 230.7997847344 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) = -231.665620021 A.U. after 11 cycles Convg = 0.1812D-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 0.007519578 0.001132991 0.001317790 2 6 -0.001267035 -0.000337468 0.000809493 3 1 0.000314641 -0.000007884 -0.000098491 4 1 0.000373905 0.000209995 -0.000095266 5 6 -0.022338745 -0.000462688 -0.003715900 6 1 -0.000567699 -0.000451508 -0.000245866 7 1 -0.003288757 -0.000481329 -0.000819510 8 1 -0.000941569 0.000406454 0.000052240 9 6 -0.007516508 0.001137625 -0.001319054 10 6 0.001264352 -0.000336977 -0.000810590 11 1 -0.000315168 -0.000007298 0.000098993 12 1 -0.000372460 0.000210484 0.000097726 13 6 0.022344915 -0.000482704 0.003706378 14 1 0.000565772 -0.000451616 0.000245419 15 1 0.003287991 -0.000483837 0.000819771 16 1 0.000936788 0.000405759 -0.000043133 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344915 RMS 0.004952811 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 5.089196 4.113478 1.083274 2.152539 12 H 2.955702 4.302041 3.976067 1.083042 2.145190 13 C 3.472989 2.965061 2.597123 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 3.8094465 2.3803820 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 230.3903363729 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) = -231.668870451 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 0.001373473 0.000503766 2 6 -0.002093273 -0.000465106 0.000494033 3 1 0.000174369 0.000015929 -0.000157342 4 1 0.000252707 0.000233855 -0.000134323 5 6 -0.019829378 -0.000486407 -0.002815063 6 1 -0.000519412 -0.000414482 -0.000201658 7 1 -0.002925860 -0.000630172 -0.000744894 8 1 -0.001006340 0.000382041 -0.000093506 9 6 -0.004526389 0.001377111 -0.000497679 10 6 0.002091062 -0.000469524 -0.000498846 11 1 -0.000173151 0.000015335 0.000156919 12 1 -0.000253481 0.000234116 0.000130575 13 6 0.019817734 -0.000498741 0.002833394 14 1 0.000519921 -0.000415416 0.000201043 15 1 0.002925103 -0.000632253 0.000744942 16 1 0.001017101 0.000380239 0.000078640 ------------------------------------------------------------------- Cartesian Forces: Max 0.019829378 RMS 0.004281940 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 -0.826955 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 1.617977 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 3.444752 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 3.704826 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 3.040047 2.636034 2.474372 1.317902 14 H 4.516224 4.322583 2.998869 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 3.7458998 2.3582999 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 229.9141311261 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) = -231.671719246 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 0.002707947 0.001493376 -0.000047961 2 6 -0.002708389 -0.000583611 0.000258126 3 1 0.000115389 0.000037174 -0.000204871 4 1 0.000196676 0.000243216 -0.000118933 5 6 -0.017522732 -0.000461301 -0.002084341 6 1 -0.000474781 -0.000368945 -0.000152173 7 1 -0.002540936 -0.000678277 -0.000631855 8 1 -0.001013154 0.000326967 -0.000194886 9 6 -0.002704674 0.001493496 0.000041956 10 6 0.002706627 -0.000581273 -0.000255055 11 1 -0.000117246 0.000038506 0.000206009 12 1 -0.000194327 0.000243696 0.000124642 13 6 0.017543911 -0.000482330 0.002051348 14 1 0.000471269 -0.000367973 0.000152169 15 1 0.002539954 -0.000680090 0.000631954 16 1 0.000994466 0.000327369 0.000223870 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543911 RMS 0.003754076 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 1.289987 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 2.557387 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 3.746251 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 4.368350 3.031884 2.207842 1.075844 15 H 4.368348 3.346183 2.882883 3.464894 2.096418 16 H 3.031644 2.882632 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 3.6785587 2.3348404 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 229.3928122083 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) = -231.674228280 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 0.001809160 0.001587168 -0.000338362 2 6 -0.003085433 -0.000596837 0.000044169 3 1 0.000059580 0.000016605 -0.000230662 4 1 0.000149007 0.000242653 -0.000156688 5 6 -0.015464569 -0.000529849 -0.001476738 6 1 -0.000424025 -0.000328080 -0.000112667 7 1 -0.002164039 -0.000656334 -0.000505343 8 1 -0.000979972 0.000273023 -0.000253048 9 6 -0.001808666 0.001591589 0.000350797 10 6 0.003084704 -0.000608602 -0.000055303 11 1 -0.000055670 0.000014303 0.000229098 12 1 -0.000151912 0.000242453 0.000147353 13 6 0.015420698 -0.000527459 0.001544446 14 1 0.000428542 -0.000331238 0.000111703 15 1 0.002163092 -0.000658298 0.000505724 16 1 0.001019505 0.000268905 0.000195521 ------------------------------------------------------------------- Cartesian Forces: Max 0.015464569 RMS 0.003315340 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 3.664011 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 3.577653 3.187337 2.720311 2.480883 1.317008 14 H 4.544342 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): 4.6062157 3.6095811 2.3107010 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 228.8517812334 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) = -231.676441177 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 0.001068922 0.001602621 -0.000611762 2 6 -0.003166532 -0.000772096 -0.000041577 3 1 0.000108863 0.000063058 -0.000264484 4 1 0.000185232 0.000244325 -0.000090822 5 6 -0.013571961 -0.000479341 -0.001090813 6 1 -0.000370108 -0.000292548 -0.000081331 7 1 -0.001860513 -0.000574879 -0.000376680 8 1 -0.000931578 0.000215492 -0.000267640 9 6 -0.001062205 0.001596640 0.000592677 10 6 0.003162915 -0.000754742 0.000061719 11 1 -0.000116140 0.000067589 0.000267821 12 1 -0.000179366 0.000245483 0.000106779 13 6 0.013663115 -0.000523779 0.000949882 14 1 0.000358828 -0.000285960 0.000082342 15 1 0.001861302 -0.000573485 0.000375137 16 1 0.000849227 0.000221623 0.000388752 ------------------------------------------------------------------- Cartesian Forces: Max 0.013663115 RMS 0.002934688 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 = 4.39780 # 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 -1.252521 -1.305861 5 6 0 -1.360756 1.191668 -0.318895 6 1 0 -1.901436 -0.044644 1.256864 7 1 0 -1.764909 2.087798 0.114532 8 1 0 -0.893877 1.301536 -1.276637 9 6 0 0.754781 -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 2.177454 3.250364 10 C 2.518573 2.928721 3.446862 2.763499 3.029921 11 H 2.180962 3.446792 2.487608 2.480689 4.200678 12 H 2.177553 2.763566 2.480858 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 4.458236 3.103241 2.207970 1.075895 15 H 4.458333 3.538882 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 4.229754 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 3.5398230 2.2861408 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 228.2950128466 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) = -231.678391203 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 0.001289220 0.001681622 -0.000570413 2 6 -0.003183941 -0.000513269 -0.000279301 3 1 -0.000042688 -0.000047057 -0.000259064 4 1 0.000097288 0.000238411 -0.000252934 5 6 -0.011973385 -0.000744067 -0.000611636 6 1 -0.000313339 -0.000262997 -0.000051608 7 1 -0.001527460 -0.000533485 -0.000277739 8 1 -0.000871507 0.000188344 -0.000275872 9 6 -0.001298941 0.001697634 0.000605862 10 6 0.003190233 -0.000561135 0.000228671 11 1 0.000057879 -0.000056174 0.000253020 12 1 -0.000107071 0.000236692 0.000224192 13 6 0.011771751 -0.000672903 0.000925381 14 1 0.000335325 -0.000279867 0.000049280 15 1 0.001521492 -0.000543186 0.000283365 16 1 0.001055146 0.000171436 0.000008794 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973385 RMS 0.002594466 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 -0.752460 -1.211444 -0.225977 2 6 0 -1.443123 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 1.232005 -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 -1.255271 15 1 0 1.811346 2.077224 -0.110703 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 1.084678 2.146707 0.000000 4 H 1.083994 2.142526 1.753564 0.000000 5 C 2.485893 1.316263 3.334333 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 2.554732 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 2.484026 2.484947 4.215871 12 H 2.175576 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 4.009820 2.951795 3.648279 15 H 4.171538 3.868363 5.181624 4.385767 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 3.648079 3.327819 2.810562 2.485898 1.316391 14 H 4.572508 4.501334 3.141115 2.208407 1.076004 15 H 4.501028 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): 4.6363928 3.4718231 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 227.7673552136 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) = -231.680106169 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 -0.000319471 0.001460988 -0.001101098 2 6 -0.002728978 -0.001257531 -0.000035882 3 1 0.000350514 0.000276439 -0.000351749 4 1 0.000329061 0.000250796 0.000099260 5 6 -0.010406698 -0.000266343 -0.000623881 6 1 -0.000239854 -0.000230558 -0.000045672 7 1 -0.001434858 -0.000349804 -0.000153374 8 1 -0.000760107 0.000120255 -0.000310274 9 6 0.000349158 0.001424456 0.001039866 10 6 0.002706338 -0.001147774 0.000156048 11 1 -0.000381342 0.000295554 0.000364202 12 1 -0.000310619 0.000255171 -0.000047457 13 6 0.010858406 -0.000476044 -0.000091098 14 1 0.000190942 -0.000189215 0.000048960 15 1 0.001452138 -0.000324815 0.000135966 16 1 0.000345371 0.000158426 0.000916182 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858406 RMS 0.002321131 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 -0.054367 -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 3.062885 4.214774 3.650038 2.851750 14 H 3.081114 3.692811 4.008498 2.950519 3.647519 15 H 4.172594 3.869157 5.181122 4.385883 3.328479 16 H 3.376273 2.864192 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 4.189156 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): 4.6365773 3.4711893 2.2620282 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 227.7600609668 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) = -231.680109159 A.U. after 9 cycles Convg = 0.4489D-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 0.001087070 0.001662141 -0.000787396 2 6 -0.002926983 -0.000477332 -0.000321543 3 1 -0.000091043 -0.000137192 -0.000234304 4 1 0.000083262 0.000254530 -0.000278818 5 6 -0.010397664 -0.000868024 -0.000594210 6 1 -0.000280029 -0.000258831 0.000002537 7 1 -0.001344676 -0.000322873 -0.000143230 8 1 -0.000869689 0.000152626 -0.000101982 9 6 -0.001101438 0.001681764 0.000819691 10 6 0.002930436 -0.000542440 0.000279761 11 1 0.000104544 -0.000146923 0.000227045 12 1 -0.000086727 0.000252898 0.000255341 13 6 0.010143359 -0.000756050 0.001014789 14 1 0.000301549 -0.000275010 -0.000011536 15 1 0.001340453 -0.000332287 0.000158228 16 1 0.001107577 0.000113005 -0.000284372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397664 RMS 0.002271120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048385 Magnitude of corrector gradient = 0.0157933394 Magnitude of analytic gradient = 0.0157347787 Magnitude of difference = 0.0018654031 Angle between gradients (degrees)= 6.7806 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 -0.749926 -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 0.106783 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 1.230339 -2.106996 -0.142047 12 1 0 0.783793 -1.235501 1.311878 13 6 0 1.417527 1.186812 0.322999 14 1 0 1.918762 -0.063449 -1.254314 15 1 0 1.855574 2.067946 -0.107287 16 1 0 0.950962 1.311424 1.278430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507686 0.000000 3 H 1.084960 2.145331 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 1.567150 2.521632 2.176565 2.174131 3.276369 10 C 2.521547 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 3.276393 3.095725 4.230166 3.659139 2.906916 14 H 3.079431 3.707225 4.006034 2.947210 3.682212 15 H 4.187100 3.907892 5.197709 4.396984 3.395451 16 H 3.392486 2.899686 4.211207 4.025886 2.861020 6 7 8 9 10 6 H 0.000000 7 H 2.421206 0.000000 8 H 3.040374 1.820674 0.000000 9 C 3.079738 4.187491 3.390771 0.000000 10 C 3.707418 3.908281 2.896918 1.507654 0.000000 11 H 4.006412 5.198165 4.209680 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 3.183983 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 1.819577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536310 3.4049458 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 227.2405171464 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 -0.001075925 0.001365554 -0.001412775 2 6 -0.002430498 -0.001175613 -0.000024132 3 1 0.000475013 0.000314065 -0.000341639 4 1 0.000417015 0.000274164 0.000174782 5 6 -0.009152428 -0.000342690 -0.000448041 6 1 -0.000141954 -0.000223132 -0.000055904 7 1 -0.001218202 -0.000326104 -0.000098121 8 1 -0.000665806 0.000118160 -0.000266577 9 6 0.001113712 0.001322682 0.001396896 10 6 0.002378303 -0.001039770 0.000196295 11 1 -0.000504244 0.000326721 0.000348956 12 1 -0.000397421 0.000279280 -0.000149204 13 6 0.009714998 -0.000602978 -0.000349668 14 1 0.000077398 -0.000154999 0.000044471 15 1 0.001247751 -0.000286734 0.000076968 16 1 0.000162288 0.000151395 0.000907695 ------------------------------------------------------------------- Cartesian Forces: Max 0.009714998 RMS 0.002087616 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= -0.0001603379 Current lowest Hessian eigenvalue = 0.0014156783 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 1.856727 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 2.094138 4.222185 3.751853 1.074025 8 H 2.735688 2.091166 3.712345 2.551957 1.071924 9 C 1.571335 2.523037 2.176333 2.174485 3.277578 10 C 2.522985 2.958705 3.449080 2.759541 3.095787 11 H 2.176297 3.449082 2.473371 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 3.040725 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 2.945253 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 3.718117 3.131679 3.473377 2.094167 16 H 3.178008 3.131589 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 2.551775 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): 4.6542243 3.4035893 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 227.2260584085 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) = -231.681617879 A.U. after 9 cycles Convg = 0.6653D-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 0.001512192 0.001686526 -0.000703940 2 6 -0.002745765 -0.000368763 -0.000385121 3 1 -0.000236898 -0.000261437 -0.000214733 4 1 0.000030106 0.000242861 -0.000416343 5 6 -0.009140165 -0.000894901 -0.000387528 6 1 -0.000217434 -0.000228711 0.000020243 7 1 -0.001086615 -0.000303864 -0.000088738 8 1 -0.000814834 0.000130102 -0.000045279 9 6 -0.001532370 0.001719051 0.000742508 10 6 0.002747857 -0.000468523 0.000300900 11 1 0.000253502 -0.000275300 0.000204187 12 1 -0.000029633 0.000240863 0.000392815 13 6 0.008814550 -0.000714967 0.001011741 14 1 0.000243184 -0.000256109 -0.000035168 15 1 0.001071791 -0.000328382 0.000115392 16 1 0.001130532 0.000081552 -0.000510938 ------------------------------------------------------------------- Cartesian Forces: Max 0.009140165 RMS 0.002024303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000132514 Magnitude of corrector gradient = 0.0140859580 Magnitude of analytic gradient = 0.0140247833 Magnitude of difference = 0.0032020144 Angle between gradients (degrees)= 13.0788 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 -1.230618 -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 0.105473 8 1 0 -0.976158 1.317518 -1.278873 9 6 0 0.745461 -1.203715 0.231940 10 6 0 1.458679 0.020033 -0.288587 11 1 0 1.229293 -2.106111 -0.129666 12 1 0 0.777333 -1.224462 1.315982 13 6 0 1.445040 1.184559 0.324254 14 1 0 1.925419 -0.072761 -1.253865 15 1 0 1.897176 2.058183 -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 3.328826 2.689640 0.000000 6 H 2.209025 1.076178 2.425492 3.041023 2.073581 7 H 3.476069 2.092953 4.217769 3.748870 1.073813 8 H 2.739219 2.090414 3.710095 2.549684 1.071524 9 C 1.562201 2.522400 2.174392 2.172206 3.288218 10 C 2.522216 2.974064 3.453147 2.758289 3.128319 11 H 2.174531 3.453407 2.473579 2.493155 4.245053 12 H 2.172037 2.758301 2.492815 3.057326 3.665120 13 C 3.288293 3.128548 4.244938 3.665530 2.961067 14 H 3.075805 3.720308 4.000818 2.939459 3.715135 15 H 4.200084 3.945707 5.212750 4.404138 3.460292 16 H 3.408871 2.935523 4.233765 4.036228 2.910960 6 7 8 9 10 6 H 0.000000 7 H 2.420379 0.000000 8 H 3.040229 1.820547 0.000000 9 C 3.076521 4.200693 3.406338 0.000000 10 C 3.720875 3.946309 2.931308 1.509035 0.000000 11 H 4.001532 5.213422 4.231540 1.085897 2.144379 12 H 2.940198 4.404593 4.033567 1.084709 2.141878 13 C 3.715807 3.461293 2.906870 2.490339 1.316009 14 H 4.595941 4.582903 3.217554 2.208840 1.076206 15 H 4.582870 3.799751 3.190592 3.475735 2.092752 16 H 3.222367 3.196119 3.221712 2.739689 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 4.217578 3.748640 1.073734 2.420525 0.000000 16 H 3.709870 2.549544 1.070200 3.039860 1.819108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6727243 3.3410404 2.2157910 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 226.7526047146 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) = -231.682913636 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 -0.003041672 0.001153616 -0.001945094 2 6 -0.001787691 -0.001701574 0.000100633 3 1 0.000877920 0.000642038 -0.000411993 4 1 0.000625810 0.000265982 0.000438344 5 6 -0.008187804 -0.000056596 -0.000286882 6 1 -0.000053460 -0.000180035 -0.000059285 7 1 -0.001148899 -0.000195096 -0.000024098 8 1 -0.000415398 0.000076554 -0.000427114 9 6 0.003094394 0.001088027 0.001943615 10 6 0.001707363 -0.001476009 0.000139183 11 1 -0.000909286 0.000658691 0.000420753 12 1 -0.000607170 0.000271856 -0.000418628 13 6 0.008907882 -0.000456311 -0.000739618 14 1 -0.000030393 -0.000085445 0.000050741 15 1 0.001202679 -0.000128837 -0.000013015 16 1 -0.000234274 0.000123140 0.001232457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907882 RMS 0.002021923 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 0.131145 4 1 0 -0.775724 -1.224038 -1.315223 5 6 0 -1.444003 1.185880 -0.324319 6 1 0 -1.925574 -0.071143 1.253524 7 1 0 -1.898890 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 1.224673 -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 -0.104810 16 1 0 0.976553 1.315776 1.281066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506305 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 3.710086 2.548846 1.072415 9 C 1.570849 2.525295 2.174454 2.173457 3.291007 10 C 2.525151 2.973656 3.449328 2.755357 3.128363 11 H 2.174435 3.449409 2.464834 2.486412 4.242302 12 H 2.173461 2.755460 2.486438 3.053532 3.663534 13 C 3.291040 3.128693 4.242349 3.663612 2.960979 14 H 3.078434 3.719307 3.997383 2.936277 3.713982 15 H 4.204271 3.948263 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 3.408063 0.000000 10 C 3.719940 3.948249 2.930884 1.506285 0.000000 11 H 3.997806 5.212014 4.228121 1.083205 2.144177 12 H 2.937054 4.404457 4.031950 1.082967 2.141627 13 C 3.715121 3.463456 2.906808 2.488858 1.316730 14 H 4.594623 4.583396 3.215408 2.206837 1.075970 15 H 4.584221 3.804762 3.193622 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): 4.6729887 3.3384075 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 226.7103460313 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) = -231.682932482 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 0.002317121 0.001804022 -0.000549994 2 6 -0.002634454 0.000033925 -0.000579824 3 1 -0.000510760 -0.000514224 -0.000145787 4 1 -0.000095776 0.000220842 -0.000646009 5 6 -0.008101933 -0.001055956 -0.000181332 6 1 -0.000162611 -0.000208579 0.000039884 7 1 -0.000734099 -0.000393917 -0.000107564 8 1 -0.000839974 0.000111354 0.000150383 9 6 -0.002335150 0.001844249 0.000586534 10 6 0.002624292 -0.000097501 0.000466434 11 1 0.000525780 -0.000527364 0.000134466 12 1 0.000099884 0.000218328 0.000629698 13 6 0.007761632 -0.000818881 0.000919362 14 1 0.000189234 -0.000240272 -0.000058045 15 1 0.000715988 -0.000427028 0.000143596 16 1 0.001180823 0.000051002 -0.000801800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101933 RMS 0.001867946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000488905 Magnitude of corrector gradient = 0.0130569990 Magnitude of analytic gradient = 0.0129415068 Magnitude of difference = 0.0059846391 Angle between gradients (degrees)= 26.6119 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 -0.324111 6 1 0 -1.925425 -0.071196 1.253553 7 1 0 -1.897659 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 -2.106543 -0.129721 12 1 0 0.776308 -1.223988 1.316366 13 6 0 1.444738 1.184499 0.324115 14 1 0 1.924518 -0.072422 -1.254021 15 1 0 1.898790 2.057752 -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 3.748423 1.073804 8 H 2.737828 2.090617 3.709895 2.548378 1.071656 9 C 1.568420 2.524546 2.175998 2.174305 3.289742 10 C 2.524399 2.974041 3.451842 2.757088 3.128163 11 H 2.176034 3.451981 2.470061 2.491230 4.243979 12 H 2.174290 2.757227 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 4.202271 3.946952 5.212652 4.403895 3.461429 16 H 3.408782 2.933720 4.231517 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 2.932251 1.507128 0.000000 11 H 3.999599 5.212821 4.230948 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 3.216978 2.207362 1.076106 15 H 4.582943 3.802265 3.193513 3.474408 2.093108 16 H 3.219097 3.195612 3.222027 2.737753 2.090400 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 2.420330 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 3.3391566 2.2154584 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 226.7303233846 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) = -231.682938979 A.U. after 9 cycles Convg = 0.5100D-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 0.000401626 0.001104577 -0.001233702 2 6 -0.002210229 -0.000986320 -0.000046610 3 1 0.000268511 0.000267316 -0.000335374 4 1 0.000273982 0.000240150 0.000123946 5 6 -0.008383997 -0.000445943 -0.000257162 6 1 -0.000128187 -0.000169922 -0.000013401 7 1 -0.000945253 -0.000129948 0.000019024 8 1 -0.000461458 0.000119289 -0.000320643 9 6 -0.000389275 0.001106635 0.001241104 10 6 0.002200338 -0.000952662 0.000021743 11 1 -0.000274100 0.000268477 0.000335640 12 1 -0.000269464 0.000241656 -0.000122495 13 6 0.008550004 -0.000514819 0.000102978 14 1 0.000109691 -0.000166990 0.000021253 15 1 0.000942285 -0.000138517 -0.000019733 16 1 0.000315526 0.000157022 0.000483433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008550004 RMS 0.001852735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099485 Magnitude of corrector gradient = 0.0129757522 Magnitude of analytic gradient = 0.0128361278 Magnitude of difference = 0.0026618767 Angle between gradients (degrees)= 11.8222 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008861570 Current lowest Hessian eigenvalue = 0.0002583448 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 -1.228345 -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 -1.894684 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 1.226833 -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 1.895715 2.058527 -0.106615 16 1 0 0.977770 1.316104 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 4.217973 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 3.128388 11 H 2.173636 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 5.210739 4.402037 3.459001 16 H 3.407343 2.932183 4.230091 4.033315 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 1.507992 0.000000 11 H 3.998748 5.210949 4.229526 1.084621 2.144187 12 H 2.937178 4.402226 4.032436 1.083945 2.141874 13 C 3.714575 3.459590 2.906802 2.489704 1.316155 14 H 4.593871 4.580136 3.215126 2.208077 1.076010 15 H 4.580603 3.796377 3.189067 3.474951 2.093074 16 H 3.217027 3.190899 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 3.748931 1.073428 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): 4.6732067 3.3409422 2.2160114 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 226.7592543552 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) = -231.682930058 A.U. after 8 cycles Convg = 0.5619D-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 -0.001094223 0.001502148 -0.001463302 2 6 -0.002046604 -0.001066352 -0.000182777 3 1 0.000244516 0.000070634 -0.000293883 4 1 0.000269577 0.000253962 -0.000052067 5 6 -0.007605573 -0.000589747 -0.000611668 6 1 -0.000146249 -0.000219421 0.000039476 7 1 -0.001289369 0.000003066 0.000037255 8 1 -0.000782157 0.000047637 0.000022466 9 6 0.001091888 0.001499958 0.001473312 10 6 0.002029414 -0.001022972 0.000220512 11 1 -0.000241142 0.000070333 0.000292188 12 1 -0.000265713 0.000254064 0.000049851 13 6 0.007608146 -0.000638933 0.000632457 14 1 0.000142777 -0.000212091 -0.000044034 15 1 0.001306522 0.000015207 -0.000033781 16 1 0.000778191 0.000032507 -0.000086005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608146 RMS 0.001734188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060900 Magnitude of corrector gradient = 0.0122036813 Magnitude of analytic gradient = 0.0120148092 Magnitude of difference = 0.0020921228 Angle between gradients (degrees)= 9.8711 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 -0.750683 -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 0.749833 -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 1.752866 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 1.571112 2.525434 2.175179 2.174360 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 1.822440 0.000000 9 C 3.078631 4.203809 3.407437 0.000000 10 C 3.719326 3.947270 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 3.220175 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): 4.6732970 3.3384764 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 226.7121740523 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) = -231.682926200 A.U. after 9 cycles Convg = 0.5771D-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 0.002184290 0.001439324 -0.000679803 2 6 -0.002587950 0.000027616 -0.000371464 3 1 -0.000323761 -0.000294090 -0.000215274 4 1 -0.000010079 0.000267569 -0.000364444 5 6 -0.007964998 -0.000933550 -0.000318383 6 1 -0.000188671 -0.000248942 0.000025808 7 1 -0.000802575 -0.000420170 -0.000099914 8 1 -0.000867532 0.000160312 0.000114306 9 6 -0.002177783 0.001451509 0.000675708 10 6 0.002590580 -0.000032800 0.000300142 11 1 0.000318446 -0.000291361 0.000214715 12 1 0.000014915 0.000268747 0.000369438 13 6 0.007934342 -0.000853195 0.000460312 14 1 0.000184455 -0.000260732 -0.000014558 15 1 0.000793334 -0.000442112 0.000114077 16 1 0.000902986 0.000161877 -0.000210666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964998 RMS 0.001831365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000176907 Magnitude of corrector gradient = 0.0118963771 Magnitude of analytic gradient = 0.0126880687 Magnitude of difference = 0.0037634494 Angle between gradients (degrees)= 17.2231 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 0.130069 4 1 0 -0.777260 -1.223842 -1.316000 5 6 0 -1.443652 1.185477 -0.324027 6 1 0 -1.925185 -0.070874 1.253833 7 1 0 -1.896250 2.059396 0.105520 8 1 0 -0.977467 1.316557 -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 1.444634 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 1.085105 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 2.523753 2.175228 2.173128 3.288835 10 C 2.523623 2.974160 3.452090 2.757233 3.128008 11 H 2.175226 3.452189 2.470760 2.491117 4.243811 12 H 2.173129 2.757361 2.491130 3.056409 3.664049 13 C 3.288903 3.128258 4.243847 3.664202 2.960110 14 H 3.076586 3.719469 3.999450 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 4.230985 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 3.218918 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): 4.6741753 3.3403918 2.2159803 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 226.7528334421 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) = -231.682926075 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 -0.000773326 0.001056281 -0.001567207 2 6 -0.001994582 -0.001195634 0.000099548 3 1 0.000454550 0.000353417 -0.000353721 4 1 0.000331094 0.000265104 0.000196202 5 6 -0.008442853 -0.000252877 -0.000220734 6 1 -0.000096838 -0.000188893 -0.000052511 7 1 -0.001027660 -0.000161753 -0.000007692 8 1 -0.000352834 0.000126236 -0.000442985 9 6 0.000774142 0.001054278 0.001579541 10 6 0.001975235 -0.001135972 -0.000051014 11 1 -0.000452906 0.000352152 0.000352714 12 1 -0.000328617 0.000264810 -0.000199554 13 6 0.008531442 -0.000342331 0.000084879 14 1 0.000091121 -0.000176045 0.000047523 15 1 0.001044564 -0.000147573 0.000005178 16 1 0.000267468 0.000128800 0.000529833 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531442 RMS 0.001868762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000169016 Magnitude of corrector gradient = 0.0128126827 Magnitude of analytic gradient = 0.0129471624 Magnitude of difference = 0.0038320716 Angle between gradients (degrees)= 17.0999 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 1.185730 -0.324150 6 1 0 -1.924501 -0.070770 1.254011 7 1 0 -1.895832 2.059851 0.105700 8 1 0 -0.975382 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 -1.254363 15 1 0 1.897137 2.058544 -0.105856 16 1 0 0.976732 1.315799 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 3.289830 10 C 2.523889 2.973478 3.449910 2.755833 3.128154 11 H 2.173799 3.449982 2.466386 2.487635 4.242639 12 H 2.172749 2.755952 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 2.907158 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 4.201799 3.407241 0.000000 10 C 3.719090 3.945839 2.930799 1.506990 0.000000 11 H 3.997841 5.210975 4.228581 1.083971 2.144172 12 H 2.936646 4.402961 4.032419 1.083541 2.141792 13 C 3.714007 3.460419 2.906724 2.489173 1.316484 14 H 4.593588 4.580795 3.214660 2.207448 1.076027 15 H 4.581280 3.798864 3.190700 3.474776 2.093720 16 H 3.215653 3.191454 3.219847 2.737898 2.091455 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): 4.6731199 3.3404362 2.2158631 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 226.7441077385 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) = -231.682927375 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 0.000579869 0.001548707 -0.001065912 2 6 -0.002365647 -0.000394792 -0.000339983 3 1 -0.000146786 -0.000188715 -0.000237286 4 1 0.000088482 0.000248444 -0.000280646 5 6 -0.007706817 -0.000856605 -0.000586721 6 1 -0.000160013 -0.000238744 0.000025017 7 1 -0.001045844 -0.000184036 -0.000040730 8 1 -0.000923336 0.000065504 0.000274645 9 6 -0.000585508 0.001560045 0.001069601 10 6 0.002368570 -0.000428422 0.000300892 11 1 0.000149349 -0.000188608 0.000235291 12 1 -0.000087478 0.000248261 0.000279203 13 6 0.007630604 -0.000797747 0.000745823 14 1 0.000166801 -0.000249067 -0.000020960 15 1 0.001040573 -0.000200036 0.000054110 16 1 0.000997180 0.000055810 -0.000412343 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706817 RMS 0.001734971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057671 Magnitude of corrector gradient = 0.0124434968 Magnitude of analytic gradient = 0.0120202285 Magnitude of difference = 0.0019996723 Angle between gradients (degrees)= 9.1657 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 -1.458795 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 -1.443734 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 2.489704 3.056096 3.664500 13 C 3.290172 3.128314 4.243396 3.664634 2.960353 14 H 3.077708 3.719077 3.998894 2.937407 3.713227 15 H 4.202461 3.946250 5.212032 4.404216 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 3.460762 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 1.071860 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): 4.6735447 3.3392908 2.2154795 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 226.7262446769 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) = -231.682925827 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 0.001033266 0.001198373 -0.001027718 2 6 -0.002358514 -0.000557776 -0.000103227 3 1 0.000078408 0.000043148 -0.000283866 4 1 0.000169084 0.000273594 -0.000075129 5 6 -0.008097294 -0.000617155 -0.000371499 6 1 -0.000145451 -0.000226470 -0.000006659 7 1 -0.000935145 -0.000270870 -0.000037961 8 1 -0.000664524 0.000157134 -0.000111023 9 6 -0.001025290 0.001196267 0.001024277 10 6 0.002347875 -0.000539390 0.000120602 11 1 -0.000085314 0.000046978 0.000285024 12 1 -0.000164293 0.000274637 0.000081416 13 6 0.008188855 -0.000663102 0.000245477 14 1 0.000135500 -0.000216711 0.000009413 15 1 0.000947534 -0.000262654 0.000036363 16 1 0.000575302 0.000163997 0.000214510 ------------------------------------------------------------------- Cartesian Forces: Max 0.008188855 RMS 0.001801454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013999 Magnitude of corrector gradient = 0.0121737413 Magnitude of analytic gradient = 0.0124808399 Magnitude of difference = 0.0007140684 Angle between gradients (degrees)= 2.9969 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 -0.748338 -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 1.316569 -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 1.923935 -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 2.523657 2.174282 2.172607 3.289027 10 C 2.523550 2.973895 3.451145 2.756670 3.127998 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 3.076451 3.719064 3.998608 2.936841 3.713226 15 H 4.200819 3.945364 5.211223 4.402815 3.459263 16 H 3.407546 2.932462 4.230030 4.033523 2.907933 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 4.580920 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 3.3409194 2.2161180 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 226.7568376148 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) = -231.682922015 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 -0.000501741 0.001304238 -0.001411996 2 6 -0.002080680 -0.000920996 -0.000086259 3 1 0.000219139 0.000114861 -0.000308122 4 1 0.000235133 0.000261118 -0.000009494 5 6 -0.008084062 -0.000491067 -0.000364295 6 1 -0.000125660 -0.000212834 -0.000009509 7 1 -0.001101761 -0.000147989 -0.000014216 8 1 -0.000576388 0.000094649 -0.000177063 9 6 0.000491805 0.001312504 0.001425592 10 6 0.002076762 -0.000916777 0.000087246 11 1 -0.000211526 0.000111652 0.000305213 12 1 -0.000235974 0.000259913 0.000002052 13 6 0.008036343 -0.000483733 0.000444522 14 1 0.000133853 -0.000215520 0.000006727 15 1 0.001104140 -0.000153338 0.000023214 16 1 0.000620618 0.000083320 0.000086389 ------------------------------------------------------------------- Cartesian Forces: Max 0.008084062 RMS 0.001785122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038223 Magnitude of corrector gradient = 0.0123635114 Magnitude of analytic gradient = 0.0123676914 Magnitude of difference = 0.0018011439 Angle between gradients (degrees)= 8.3529 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 -1.458606 0.020480 0.288337 3 1 0 -1.227217 -2.105358 0.131076 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 2.756418 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 3.290147 3.128216 4.242709 3.664253 2.960353 14 H 3.077435 3.718747 3.997948 2.936695 3.713061 15 H 4.202390 3.946126 5.211364 4.403793 3.460214 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 3.946181 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 2.906602 2.488873 1.316542 14 H 4.593592 4.580916 3.214341 2.207207 1.076048 15 H 4.581259 3.799331 3.191277 3.474681 2.093961 16 H 3.215601 3.192415 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 2.689961 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 3.709586 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): 4.6731516 3.3400014 2.2157184 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 226.7334390114 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) = -231.682920519 A.U. after 8 cycles Convg = 0.9103D-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 0.001139553 0.001409084 -0.000954236 2 6 -0.002438096 -0.000274899 -0.000277294 3 1 -0.000144837 -0.000153292 -0.000244283 4 1 0.000087546 0.000262744 -0.000239855 5 6 -0.007846735 -0.000817418 -0.000529481 6 1 -0.000166407 -0.000247042 0.000010350 7 1 -0.000936825 -0.000293320 -0.000068017 8 1 -0.000890274 0.000112989 0.000214181 9 6 -0.001133956 0.001410868 0.000946734 10 6 0.002435154 -0.000285745 0.000268759 11 1 0.000137500 -0.000148419 0.000245233 12 1 -0.000083371 0.000263950 0.000247420 13 6 0.007890956 -0.000818146 0.000487675 14 1 0.000160819 -0.000244023 -0.000005242 15 1 0.000941481 -0.000294647 0.000070867 16 1 0.000847492 0.000117316 -0.000172812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890956 RMS 0.001770436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048833 Magnitude of corrector gradient = 0.0122242613 Magnitude of analytic gradient = 0.0122659418 Magnitude of difference = 0.0020265063 Angle between gradients (degrees)= 9.4910 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 0.018685 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 -0.287793 11 1 0 1.224935 -2.105225 -0.117782 12 1 0 0.768559 -1.213332 1.319935 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 2.524502 2.172070 2.170665 3.301149 10 C 2.524399 2.989074 3.452530 2.752868 3.160695 11 H 2.171974 3.452531 2.462774 2.493629 4.257487 12 H 2.170759 2.753073 2.493853 3.055072 3.669668 13 C 3.301233 3.161007 4.257622 3.669713 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 4.251786 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 5.226051 4.252022 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 4.619727 3.255464 2.208119 1.076267 15 H 4.620381 3.880039 3.253497 3.476932 2.093169 16 H 3.255724 3.253238 3.259886 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 3.747079 1.073941 2.420111 0.000000 16 H 3.707150 2.545709 1.072175 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): 4.6934018 3.2783876 2.1936469 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 226.2715765565 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) = -231.684082001 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 -0.001920130 0.001163143 -0.001763629 2 6 -0.001626637 -0.001102889 -0.000060373 3 1 0.000460842 0.000339823 -0.000363600 4 1 0.000322391 0.000268817 0.000108205 5 6 -0.007438388 -0.000348550 0.000200874 6 1 0.000012229 -0.000155994 -0.000077310 7 1 -0.000930470 -0.000256023 -0.000025994 8 1 -0.000225886 0.000092953 -0.000560245 9 6 0.001887451 0.001191595 0.001777230 10 6 0.001643243 -0.001150550 0.000014881 11 1 -0.000438440 0.000328154 0.000357384 12 1 -0.000327631 0.000266476 -0.000124355 13 6 0.007137207 -0.000221517 0.000248472 14 1 0.000019008 -0.000184133 0.000079051 15 1 0.000920219 -0.000278793 0.000051980 16 1 0.000504995 0.000047490 0.000137430 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438388 RMS 0.001674394 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= -0.0002736102 Current lowest Hessian eigenvalue = 0.0008680135 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 -1.937496 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 -1.254175 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 2.459658 2.492276 4.256755 12 H 2.173252 2.752210 2.492214 3.054862 3.669326 13 C 3.303349 3.160984 4.256758 3.669502 3.014405 14 H 3.074353 3.730867 3.990734 2.926651 3.745239 15 H 4.216472 3.983957 5.225643 4.409607 3.524893 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 3.984044 2.965567 1.506842 0.000000 11 H 3.991106 5.225816 4.249733 1.083913 2.143189 12 H 2.927184 4.409699 4.041575 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 3.881836 3.252617 3.475833 2.093747 16 H 3.254326 3.254563 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): 4.6933377 3.2763127 2.1929729 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 226.2324138872 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) = -231.684089251 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 0.001643595 0.001429778 -0.000811472 2 6 -0.002224555 -0.000198788 -0.000362193 3 1 -0.000253161 -0.000255819 -0.000213359 4 1 0.000051488 0.000240274 -0.000336377 5 6 -0.006772545 -0.000792300 -0.000519708 6 1 -0.000124032 -0.000215184 0.000043276 7 1 -0.000743203 -0.000273086 -0.000046885 8 1 -0.000934483 0.000065305 0.000396665 9 6 -0.001619358 0.001413747 0.000795219 10 6 0.002213328 -0.000150025 0.000409694 11 1 0.000236693 -0.000244936 0.000219072 12 1 -0.000048734 0.000242507 0.000349122 13 6 0.007031382 -0.000914010 0.000112300 14 1 0.000097290 -0.000187976 -0.000032136 15 1 0.000760096 -0.000260957 0.000031672 16 1 0.000686199 0.000101468 -0.000034890 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031382 RMS 0.001591107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000181051 Magnitude of corrector gradient = 0.0111777696 Magnitude of analytic gradient = 0.0110235159 Magnitude of difference = 0.0037690067 Angle between gradients (degrees)= 19.5323 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 0.104888 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 1.224871 -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 -0.104991 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 1.076132 2.426022 3.042370 2.073646 7 H 3.475767 2.093110 4.214825 3.746450 1.073778 8 H 2.739367 2.090368 3.706586 2.544583 1.071795 9 C 1.566889 2.526057 2.174175 2.173277 3.302332 10 C 2.525972 2.988956 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 4.257608 3.669478 3.014004 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 4.251713 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 3.260414 2.739351 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): 4.6940675 3.2769749 2.1933828 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 226.2505234625 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) = -231.684091450 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 0.000337032 0.001076946 -0.001188903 2 6 -0.001890312 -0.000821762 -0.000089030 3 1 0.000202661 0.000177169 -0.000320058 4 1 0.000240967 0.000245217 0.000018398 5 6 -0.007327967 -0.000497351 -0.000021756 6 1 -0.000086394 -0.000161267 0.000000742 7 1 -0.000856539 -0.000147860 0.000028995 8 1 -0.000388970 0.000129275 -0.000386615 9 6 -0.000353757 0.001093843 0.001194208 10 6 0.001896494 -0.000859946 0.000058378 11 1 -0.000193151 0.000172234 0.000316695 12 1 -0.000242126 0.000244122 -0.000024382 13 6 0.007153615 -0.000409660 0.000311579 14 1 0.000105693 -0.000178970 -0.000005255 15 1 0.000849498 -0.000162973 -0.000012334 16 1 0.000553255 0.000100982 0.000119340 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327967 RMS 0.001595735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037222 Magnitude of corrector gradient = 0.0110484603 Magnitude of analytic gradient = 0.0110555764 Magnitude of difference = 0.0016864412 Angle between gradients (degrees)= 8.7513 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002816225 Current lowest Hessian eigenvalue = 0.0000901064 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 -1.471242 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 1.223796 -2.105171 -0.117772 12 1 0 0.767832 -1.213014 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 -0.105293 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 2.492365 4.256763 12 H 2.171332 2.752053 2.492396 3.054481 3.669067 13 C 3.301858 3.160813 4.256781 3.669096 3.014384 14 H 3.072672 3.730652 3.990796 2.926188 3.744959 15 H 4.214504 3.982866 5.225082 4.408524 3.523751 16 H 3.423739 2.966841 4.250560 4.042023 2.957065 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 3.730874 3.982776 2.966306 1.507829 0.000000 11 H 3.990983 5.225068 4.250436 1.084515 2.143180 12 H 2.926558 4.408506 4.041841 1.083873 2.141719 13 C 3.745381 3.523854 2.956590 2.490879 1.316214 14 H 4.602414 4.618520 3.252963 2.207379 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): 4.6937495 3.2782136 2.1938070 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 226.2729282255 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) = -231.684088401 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 -0.000469855 0.001353530 -0.001411481 2 6 -0.001838543 -0.000692559 -0.000232932 3 1 0.000063128 -0.000004198 -0.000287759 4 1 0.000166816 0.000247661 -0.000111737 5 6 -0.006868659 -0.000610549 -0.000376557 6 1 -0.000114322 -0.000204017 0.000029734 7 1 -0.000950649 -0.000143138 0.000002792 8 1 -0.000703339 0.000053044 0.000068825 9 6 0.000473045 0.001356268 0.001400741 10 6 0.001850040 -0.000701249 0.000204349 11 1 -0.000067221 -0.000002558 0.000289121 12 1 -0.000166874 0.000249729 0.000115223 13 6 0.006930144 -0.000613351 0.000314278 14 1 0.000105697 -0.000207479 -0.000016914 15 1 0.000941019 -0.000157225 -0.000002144 16 1 0.000649572 0.000076092 0.000014460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930144 RMS 0.001550473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018953 Magnitude of corrector gradient = 0.0107887808 Magnitude of analytic gradient = 0.0107419915 Magnitude of difference = 0.0010185008 Angle between gradients (degrees)= 5.4170 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 0.104549 8 1 0 -1.005456 1.320546 -1.281736 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 1.937936 2.048980 -0.104700 16 1 0 1.007345 1.319725 1.282069 --------------------------------------------------------------------- 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 2.461230 2.493284 4.257108 12 H 2.173745 2.752815 2.493371 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 3.524166 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 3.983409 2.965827 1.506869 0.000000 11 H 3.991577 5.225916 4.250014 1.084242 2.143175 12 H 2.927432 4.409787 4.041897 1.083671 2.141710 13 C 3.745390 3.524523 2.956421 2.490230 1.316434 14 H 4.602415 4.618765 3.252143 2.206627 1.076105 15 H 4.619161 3.880231 3.252627 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): 4.6935891 3.2763621 2.1930816 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 226.2346178021 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) = -231.684086999 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 0.001431074 0.001200279 -0.000871333 2 6 -0.002179339 -0.000337200 -0.000198822 3 1 -0.000059040 -0.000082970 -0.000257779 4 1 0.000113459 0.000265008 -0.000200674 5 6 -0.006890313 -0.000696912 -0.000358902 6 1 -0.000104012 -0.000216814 0.000008726 7 1 -0.000798343 -0.000250155 -0.000020757 8 1 -0.000763352 0.000122031 0.000090117 9 6 -0.001433263 0.001196579 0.000881696 10 6 0.002166109 -0.000278401 0.000261352 11 1 0.000062439 -0.000083866 0.000257934 12 1 -0.000116155 0.000263737 0.000195183 13 6 0.006940134 -0.000787750 0.000239878 14 1 0.000106497 -0.000202232 -0.000016427 15 1 0.000818725 -0.000228020 0.000009921 16 1 0.000705381 0.000116688 -0.000020114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940134 RMS 0.001569472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055037 Magnitude of corrector gradient = 0.0106914938 Magnitude of analytic gradient = 0.0108736212 Magnitude of difference = 0.0020738277 Angle between gradients (degrees)= 10.9945 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 0.236554 10 6 0 1.466479 0.017491 -0.287730 11 1 0 1.224514 -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 2.207249 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 3.452062 2.461778 2.493733 4.257108 12 H 2.172251 2.752693 2.493790 3.055513 3.669196 13 C 3.301869 3.160722 4.257156 3.669228 3.013901 14 H 3.073011 3.730834 3.991415 2.926678 3.744736 15 H 4.214779 3.983138 5.225679 4.408908 3.523749 16 H 3.424179 2.967496 4.251355 4.042574 2.957449 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 3.073245 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 3.745270 3.523791 2.957447 2.490556 1.316022 14 H 4.602559 4.618592 3.254031 2.207281 1.076144 15 H 4.619089 3.879625 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 3.2777646 2.1937103 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 226.2664534744 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) = -231.684087180 A.U. after 9 cycles Convg = 0.3349D-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 -0.000286966 0.001150793 -0.001411800 2 6 -0.001772680 -0.000852017 -0.000089471 3 1 0.000198358 0.000141367 -0.000315692 4 1 0.000227345 0.000248609 0.000021594 5 6 -0.007312941 -0.000445444 -0.000049256 6 1 -0.000086933 -0.000174164 -0.000004656 7 1 -0.000883824 -0.000175479 0.000004560 8 1 -0.000399152 0.000105258 -0.000335037 9 6 0.000279087 0.001163318 0.001400539 10 6 0.001789446 -0.000914121 0.000025104 11 1 -0.000197571 0.000143031 0.000315187 12 1 -0.000227862 0.000249776 -0.000018536 13 6 0.007209235 -0.000343699 0.000261492 14 1 0.000096013 -0.000193168 0.000012468 15 1 0.000862618 -0.000204576 0.000011600 16 1 0.000505826 0.000100514 0.000171904 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312941 RMS 0.001603083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049145 Magnitude of corrector gradient = 0.0109390971 Magnitude of analytic gradient = 0.0111064871 Magnitude of difference = 0.0020588001 Angle between gradients (degrees)= 10.6819 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 0.287017 3 1 0 -1.223029 -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 -1.977475 2.040963 0.103889 8 1 0 -1.033329 1.325133 -1.283798 9 6 0 0.746774 -1.193836 0.241690 10 6 0 1.473881 0.014927 -0.287238 11 1 0 1.221425 -2.104538 -0.104622 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 1.978685 2.039533 -0.104027 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 1.317076 3.324497 2.686069 0.000000 6 H 2.205868 1.076162 2.426281 3.043623 2.073796 7 H 3.477474 2.094659 4.212765 3.745671 1.074035 8 H 2.740559 2.091813 3.704173 2.541004 1.074204 9 C 1.570661 2.529403 2.174103 2.174589 3.317584 10 C 2.529311 3.003381 3.451889 2.748032 3.193577 11 H 2.174010 3.451907 2.453404 2.497441 4.271422 12 H 2.174709 2.748282 2.497692 3.055862 3.675406 13 C 3.317849 3.193985 4.271657 3.675695 3.069108 14 H 3.071265 3.741759 3.983277 2.915904 3.776313 15 H 4.231283 4.021124 5.240316 4.415819 3.588841 16 H 3.442205 3.001239 4.271561 4.051526 3.006806 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 4.231365 3.441088 0.000000 10 C 3.742249 4.021152 2.999312 1.506505 0.000000 11 H 3.983701 5.240383 4.270482 1.083791 2.142245 12 H 2.916768 4.415917 4.050495 1.083360 2.141677 13 C 3.777117 3.589286 3.005328 2.491997 1.317274 14 H 4.610534 4.656705 3.287503 2.205734 1.076153 15 H 4.657103 3.961620 3.312771 3.477327 2.094618 16 H 3.290004 3.314890 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): 4.7127047 3.2132399 2.1699607 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 225.6973102537 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) = -231.685098702 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 0.003112801 0.001326708 -0.000302965 2 6 -0.002401784 0.000651708 -0.000678986 3 1 -0.000358963 -0.000313174 -0.000201323 4 1 -0.000001170 0.000253314 -0.000391427 5 6 -0.005225840 -0.001342920 -0.000643450 6 1 -0.000076361 -0.000226828 0.000019366 7 1 -0.000558220 -0.000362427 -0.000051583 8 1 -0.001375750 0.000026050 0.000946933 9 6 -0.003107403 0.001295472 0.000328096 10 6 0.002377639 0.000844183 0.000855932 11 1 0.000368302 -0.000312750 0.000205976 12 1 -0.000011456 0.000249693 0.000376839 13 6 0.005505384 -0.001658616 0.000046621 14 1 0.000065042 -0.000177390 -0.000026721 15 1 0.000608342 -0.000302416 0.000008821 16 1 0.001079435 0.000049392 -0.000492127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505384 RMS 0.001482479 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 -1.224110 -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 1.499025 1.179361 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 4.211160 3.744173 1.073825 8 H 2.741723 2.089644 3.703326 2.541080 1.070945 9 C 1.563425 2.526802 2.171871 2.171629 3.313849 10 C 2.526766 3.004009 3.453190 2.748204 3.192665 11 H 2.171908 3.453245 2.455475 2.499267 4.271107 12 H 2.171611 2.748231 2.499237 3.055978 3.673504 13 C 3.313957 3.192980 4.271167 3.673635 3.067090 14 H 3.068022 3.741788 3.983338 2.914971 3.775271 15 H 4.227486 4.020016 5.239562 4.413363 3.587012 16 H 3.441765 3.004337 4.274423 4.052299 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 1.508513 0.000000 11 H 3.983514 5.239414 4.274714 1.085255 2.142746 12 H 2.915296 4.413129 4.052330 1.084329 2.141750 13 C 3.775969 3.587011 3.008992 2.492034 1.315524 14 H 4.609950 4.655449 3.293150 2.206895 1.076225 15 H 4.656159 3.959770 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 4.211150 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): 4.7160819 3.2168370 2.1719358 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 225.8047914932 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) = -231.685108031 A.U. after 9 cycles Convg = 0.9215D-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 -0.000873421 0.001031902 -0.001570948 2 6 -0.001245052 -0.001441037 0.000099559 3 1 0.000334135 0.000332693 -0.000364468 4 1 0.000297788 0.000220447 0.000184123 5 6 -0.007058374 -0.000060388 0.000551127 6 1 -0.000035584 -0.000079499 -0.000020855 7 1 -0.000716859 -0.000161705 0.000065536 8 1 0.000131647 0.000152586 -0.001052436 9 6 0.000866382 0.001049076 0.001531791 10 6 0.001263516 -0.001589985 -0.000202610 11 1 -0.000341857 0.000344845 0.000365531 12 1 -0.000294077 0.000222217 -0.000163525 13 6 0.006805831 0.000180084 -0.000078082 14 1 0.000058612 -0.000114403 0.000024650 15 1 0.000686052 -0.000201736 -0.000032614 16 1 0.000121261 0.000114904 0.000663220 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058374 RMS 0.001558161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000335350 Magnitude of corrector gradient = 0.0098837369 Magnitude of analytic gradient = 0.0107952539 Magnitude of difference = 0.0050701663 Angle between gradients (degrees)= 27.9412 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 -1.976876 2.039936 0.105355 8 1 0 -1.036110 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 1.221312 -2.104386 -0.103062 12 1 0 0.759071 -1.200102 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 1.038255 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 1.565676 2.526897 2.171694 2.171767 3.314930 10 C 2.526838 3.002950 3.451343 2.746321 3.192679 11 H 2.171700 3.451396 2.452810 2.497400 4.270627 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 4.020124 5.238975 4.412617 3.587462 16 H 3.442114 3.003029 4.273325 4.051439 3.007707 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 4.050855 1.083670 2.141487 13 C 3.775830 3.587690 3.006764 2.492014 1.316520 14 H 4.609389 4.655852 3.290021 2.206411 1.076159 15 H 4.656141 3.960717 3.313997 3.477067 2.093363 16 H 3.291508 3.315305 3.300929 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 3.2167890 2.1718796 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 225.7848808719 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) = -231.685114098 A.U. after 9 cycles Convg = 0.4314D-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 0.000703838 0.001227644 -0.001033475 2 6 -0.001821566 -0.000189986 -0.000412171 3 1 -0.000108653 -0.000093119 -0.000257452 4 1 0.000090352 0.000228158 -0.000246329 5 6 -0.005964863 -0.000782169 -0.000426238 6 1 -0.000079785 -0.000197144 0.000030884 7 1 -0.000634625 -0.000200318 -0.000020555 8 1 -0.000854830 0.000009806 0.000438319 9 6 -0.000696643 0.001222815 0.001032587 10 6 0.001821719 -0.000138095 0.000454048 11 1 0.000105424 -0.000095683 0.000259206 12 1 -0.000089944 0.000228213 0.000245674 13 6 0.006141347 -0.000900375 0.000121655 14 1 0.000060810 -0.000179584 -0.000023102 15 1 0.000650252 -0.000181815 0.000003433 16 1 0.000677167 0.000041653 -0.000166484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141347 RMS 0.001376200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067041 Magnitude of corrector gradient = 0.0101260032 Magnitude of analytic gradient = 0.0095345951 Magnitude of difference = 0.0022367716 Angle between gradients (degrees)= 12.6041 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003023299 Current lowest Hessian eigenvalue = 0.0003263365 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 -1.975090 2.040620 0.104783 8 1 0 -1.035975 1.324843 -1.283476 9 6 0 0.745571 -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 1.037624 1.324007 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 2.528542 2.174664 2.174375 3.316238 10 C 2.528450 3.003261 3.453293 2.748632 3.192931 11 H 2.174588 3.453310 2.456875 2.500144 4.271979 12 H 2.174459 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 4.413978 3.586266 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 4.018789 3.001244 1.507323 0.000000 11 H 3.984037 5.239629 4.272725 1.084571 2.142333 12 H 2.916117 4.413938 4.051455 1.083866 2.141651 13 C 3.775927 3.586620 3.007018 2.491865 1.316251 14 H 4.609114 4.653929 3.288824 2.206085 1.076141 15 H 4.654622 3.957142 3.312749 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): 4.7142618 3.2148929 2.1709434 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 225.7466261617 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) = -231.685108507 A.U. after 8 cycles Convg = 0.6566D-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 0.001567605 0.001085182 -0.000751350 2 6 -0.001943706 -0.000527419 -0.000155796 3 1 0.000109496 0.000031955 -0.000263116 4 1 0.000214390 0.000252629 -0.000091998 5 6 -0.005727258 -0.000743712 -0.000337297 6 1 -0.000054343 -0.000173597 0.000030271 7 1 -0.000854848 -0.000031167 0.000103454 8 1 -0.000729664 0.000111600 -0.000003200 9 6 -0.001583450 0.001088991 0.000775188 10 6 0.001932412 -0.000476221 0.000220555 11 1 -0.000094515 0.000027531 0.000259972 12 1 -0.000221605 0.000248516 0.000077150 13 6 0.005665770 -0.000794541 0.000360420 14 1 0.000074279 -0.000166629 -0.000045320 15 1 0.000869517 -0.000018424 -0.000102677 16 1 0.000775919 0.000085305 -0.000076256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727258 RMS 0.001338902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031742 Magnitude of corrector gradient = 0.0093671428 Magnitude of analytic gradient = 0.0092761842 Magnitude of difference = 0.0013133841 Angle between gradients (degrees)= 8.0601 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 -0.240948 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 -1.038027 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 -0.090166 -1.254712 15 1 0 1.977135 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 1.084674 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 2.426152 3.043551 2.073545 7 H 3.477414 2.093142 4.211526 3.744737 1.073941 8 H 2.741591 2.090431 3.703372 2.541068 1.071955 9 C 1.563522 2.526503 2.170730 2.171015 3.313969 10 C 2.526466 3.003583 3.451832 2.747366 3.192629 11 H 2.170824 3.451932 2.453228 2.497346 4.270288 12 H 2.170943 2.747342 2.497187 3.054803 3.673252 13 C 3.314037 3.192859 4.270271 3.673395 3.067152 14 H 3.067642 3.741058 3.982120 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 4.227270 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 2.426281 3.043668 2.073435 0.000000 15 H 4.211465 3.744718 1.073982 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): 4.7156151 3.2174976 2.1722419 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 225.8101864495 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) = -231.685107156 A.U. after 9 cycles Convg = 0.3723D-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 -0.000528485 0.001221499 -0.001478784 2 6 -0.001383170 -0.000790621 -0.000160985 3 1 0.000059737 0.000032884 -0.000304796 4 1 0.000185923 0.000230428 -0.000011411 5 6 -0.006557738 -0.000379279 0.000182034 6 1 -0.000096413 -0.000154452 0.000026207 7 1 -0.000693660 -0.000258404 -0.000003047 8 1 -0.000309398 0.000092474 -0.000416742 9 6 0.000541262 0.001223437 0.001437715 10 6 0.001398474 -0.000895503 0.000078530 11 1 -0.000079874 0.000045896 0.000308012 12 1 -0.000176935 0.000235184 0.000035905 13 6 0.006545145 -0.000253302 -0.000074202 14 1 0.000086789 -0.000168221 -0.000009566 15 1 0.000676224 -0.000283296 0.000016991 16 1 0.000332120 0.000101276 0.000374138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006557738 RMS 0.001452749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000087711 Magnitude of corrector gradient = 0.0092859540 Magnitude of analytic gradient = 0.0100649424 Magnitude of difference = 0.0025147197 Angle between gradients (degrees)= 14.2069 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 -1.498193 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 0.745065 -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 -0.104967 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 1.567304 2.527729 2.173133 2.173010 3.315548 10 C 2.527630 3.002909 3.452048 2.747356 3.192589 11 H 2.173054 3.452067 2.454382 2.498226 4.271031 12 H 2.173086 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 3.774740 15 H 4.228823 4.019656 5.239381 4.413637 3.586928 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 1.823290 0.000000 9 C 3.069528 4.228890 3.441389 0.000000 10 C 3.741160 4.019651 3.001343 1.507105 0.000000 11 H 3.983024 5.239416 4.272353 1.084399 2.142236 12 H 2.915020 4.413676 4.051141 1.083729 2.141545 13 C 3.775593 3.587348 3.006812 2.491797 1.316511 14 H 4.609088 4.654853 3.288870 2.206146 1.076187 15 H 4.655358 3.959369 3.313609 3.476932 2.093568 16 H 3.290734 3.315117 3.300990 2.741026 2.091062 11 12 13 14 15 11 H 0.000000 12 H 1.752512 0.000000 13 C 3.323707 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 1.823026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7146700 3.2160508 2.1715506 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 225.7669800935 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 = 0.4036D-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 0.001336807 0.001075387 -0.000866119 2 6 -0.001968749 -0.000169558 -0.000258886 3 1 -0.000038524 -0.000040186 -0.000257714 4 1 0.000113899 0.000256380 -0.000205867 5 6 -0.005894144 -0.000751682 -0.000412983 6 1 -0.000056735 -0.000204791 -0.000003937 7 1 -0.000646008 -0.000227529 -0.000008051 8 1 -0.000842934 0.000069399 0.000318108 9 6 -0.001348753 0.001073857 0.000900134 10 6 0.001954484 -0.000066709 0.000353225 11 1 0.000054593 -0.000052198 0.000254679 12 1 -0.000119813 0.000252081 0.000185177 13 6 0.005973090 -0.000901751 0.000205836 14 1 0.000059126 -0.000184709 -0.000007654 15 1 0.000674347 -0.000197004 -0.000006967 16 1 0.000749314 0.000069013 -0.000188982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973090 RMS 0.001371165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064230 Magnitude of corrector gradient = 0.0098097858 Magnitude of analytic gradient = 0.0094997100 Magnitude of difference = 0.0022638288 Angle between gradients (degrees)= 13.3398 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004365188 Current lowest Hessian eigenvalue = 0.0000378079 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 -1.220599 -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 -2.014184 2.029861 0.106675 8 1 0 -1.071738 1.330204 -1.285015 9 6 0 0.739512 -1.188723 0.245799 10 6 0 1.481648 0.013217 -0.285911 11 1 0 1.219417 -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 2.015929 2.028415 -0.106676 16 1 0 1.071725 1.329137 1.285314 --------------------------------------------------------------------- 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 2.494088 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 4.207923 3.742402 1.073750 8 H 2.744478 2.089998 3.700268 2.537630 1.071030 9 C 1.559403 2.526321 2.168368 2.169729 3.325115 10 C 2.526349 3.018013 3.452327 2.741954 3.224564 11 H 2.168664 3.452512 2.446403 2.503586 4.284252 12 H 2.169464 2.741629 2.502998 3.055354 3.676555 13 C 3.325043 3.224658 4.284009 3.676646 3.119972 14 H 3.060700 3.751089 3.972597 2.900406 3.804649 15 H 4.238301 4.055190 5.251451 4.415207 3.648237 16 H 3.459032 3.040977 4.296924 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 4.238099 3.459626 0.000000 10 C 3.751089 4.054852 3.041783 1.509351 0.000000 11 H 3.972623 5.251416 4.297759 1.085536 2.141862 12 H 2.900019 4.414817 4.061773 1.084538 2.141942 13 C 3.804919 3.648076 3.060740 2.493961 1.315487 14 H 4.615070 4.690076 3.330893 2.206864 1.076383 15 H 4.690562 4.035757 3.377820 3.479003 2.092512 16 H 3.330126 3.376839 3.346793 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 1.073901 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): 4.7383795 3.1595926 2.1514692 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 225.3797825618 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) = -231.685996648 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 -0.002284904 0.001041153 -0.001909729 2 6 -0.000796616 -0.001265051 -0.000098189 3 1 0.000297214 0.000385442 -0.000404818 4 1 0.000344467 0.000194391 0.000316091 5 6 -0.006322999 -0.000302792 0.000856463 6 1 0.000002716 -0.000022325 -0.000062401 7 1 -0.000673385 -0.000141965 0.000109974 8 1 0.000242978 0.000087763 -0.001119924 9 6 0.002312410 0.001072408 0.001810914 10 6 0.000828248 -0.001625858 -0.000185746 11 1 -0.000350133 0.000413598 0.000406159 12 1 -0.000314943 0.000206448 -0.000254674 13 6 0.006027916 0.000217655 -0.000077039 14 1 -0.000003664 -0.000089006 0.000087602 15 1 0.000603843 -0.000231772 -0.000046091 16 1 0.000086850 0.000059910 0.000571408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006322999 RMS 0.001489119 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 -2.014512 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 1.219457 -2.103351 -0.087895 12 1 0 0.750197 -1.187132 1.330338 13 6 0 1.526332 1.177095 0.326811 14 1 0 1.935919 -0.099681 -1.254988 15 1 0 2.015698 2.028688 -0.106839 16 1 0 1.069769 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 2.093361 4.208113 3.742990 1.073741 8 H 2.743032 2.091477 3.700342 2.536861 1.073808 9 C 1.567171 2.528940 2.172383 2.172550 3.328213 10 C 2.528848 3.017095 3.451950 2.740660 3.224739 11 H 2.172238 3.451911 2.446917 2.503214 4.284782 12 H 2.172665 2.740860 2.503480 3.054864 3.676744 13 C 3.328400 3.225013 4.285016 3.676963 3.120881 14 H 3.063287 3.750253 3.972645 2.899479 3.804619 15 H 4.240757 4.055001 5.251837 4.414828 3.648404 16 H 3.460549 3.039373 4.296288 4.060696 3.059180 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 4.240844 3.459718 0.000000 10 C 3.750598 4.055092 3.037843 1.507139 0.000000 11 H 3.972866 5.251840 4.295457 1.084269 2.141313 12 H 2.900085 4.414899 4.059911 1.083495 2.141627 13 C 3.805180 3.648782 3.057861 2.493204 1.316669 14 H 4.614614 4.690009 3.326141 2.205392 1.076211 15 H 4.690229 4.035865 3.373827 3.477801 2.093397 16 H 3.328079 3.375714 3.343942 2.743046 2.091301 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 3.742790 1.073658 2.419621 0.000000 16 H 3.700073 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): 4.7370701 3.1569293 2.1502543 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 225.3088187047 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) = -231.686008428 A.U. after 9 cycles Convg = 0.7907D-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 0.001853166 0.001076983 -0.000551142 2 6 -0.001821564 -0.000019003 -0.000436731 3 1 -0.000144850 -0.000123772 -0.000245945 4 1 0.000005355 0.000243270 -0.000399268 5 6 -0.004820378 -0.000820665 -0.000551606 6 1 -0.000028706 -0.000191972 0.000040554 7 1 -0.000575411 -0.000142165 0.000009066 8 1 -0.000994750 -0.000009472 0.000616224 9 6 -0.001874095 0.001077127 0.000622256 10 6 0.001816935 0.000202361 0.000581421 11 1 0.000176998 -0.000158396 0.000238906 12 1 -0.000014231 0.000236889 0.000353776 13 6 0.005046584 -0.001150277 0.000057410 14 1 0.000010834 -0.000155347 -0.000044998 15 1 0.000616039 -0.000096510 -0.000044528 16 1 0.000748072 0.000030951 -0.000245395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046584 RMS 0.001221027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000257914 Magnitude of corrector gradient = 0.0089129490 Magnitude of analytic gradient = 0.0084595219 Magnitude of difference = 0.0043499342 Angle between gradients (degrees)= 28.8501 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 0.013966 0.285814 3 1 0 -1.221811 -2.102544 0.087109 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 1.220343 -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 2.015709 2.028406 -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 2.141615 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 4.207706 3.742135 1.073818 8 H 2.743189 2.090120 3.699474 2.536188 1.071903 9 C 1.564275 2.527934 2.171753 2.172241 3.326641 10 C 2.527903 3.017454 3.452756 2.741477 3.224283 11 H 2.171798 3.452816 2.448351 2.505394 4.284921 12 H 2.172230 2.741500 2.505348 3.056355 3.676376 13 C 3.326745 3.224551 4.284960 3.676508 3.119822 14 H 3.061703 3.750031 3.972571 2.899372 3.803730 15 H 4.239568 4.054927 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 4.054698 3.040473 1.508051 0.000000 11 H 3.972800 5.251968 4.297592 1.085011 2.141641 12 H 2.899746 4.414447 4.061091 1.084210 2.141570 13 C 3.804393 3.647956 3.059883 2.493188 1.315840 14 H 4.613975 4.689308 3.328589 2.205847 1.076241 15 H 4.689917 4.035524 3.376652 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 2.427055 3.044962 2.073301 0.000000 15 H 4.207711 3.742118 1.073865 2.419370 0.000000 16 H 3.699439 2.535939 1.072355 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): 4.7383394 3.1582870 2.1510406 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 225.3474418780 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) = -231.686011225 A.U. after 9 cycles Convg = 0.4742D-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 0.000124881 0.000949534 -0.001267619 2 6 -0.001271798 -0.000835754 -0.000068076 3 1 0.000177278 0.000178194 -0.000296657 4 1 0.000249232 0.000201627 0.000101462 5 6 -0.005911321 -0.000359012 0.000323740 6 1 -0.000021867 -0.000103992 0.000008438 7 1 -0.000562562 -0.000159860 0.000043772 8 1 -0.000158570 0.000126021 -0.000566834 9 6 -0.000122452 0.000953843 0.001249073 10 6 0.001271307 -0.000933490 0.000001636 11 1 -0.000186393 0.000192037 0.000296180 12 1 -0.000247851 0.000203764 -0.000089556 13 6 0.005741069 -0.000191609 0.000016229 14 1 0.000042427 -0.000125137 -0.000010654 15 1 0.000541449 -0.000189315 -0.000020123 16 1 0.000335171 0.000093148 0.000278990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005911321 RMS 0.001289296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076261 Magnitude of corrector gradient = 0.0086633095 Magnitude of analytic gradient = 0.0089325018 Magnitude of difference = 0.0024601664 Angle between gradients (degrees)= 15.9791 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002647718 Current lowest Hessian eigenvalue = 0.0002152939 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 -2.102262 0.087959 4 1 0 -0.750677 -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 1.526069 1.176876 0.326550 14 1 0 1.935466 -0.099617 -1.255187 15 1 0 2.014649 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 3.478363 2.093040 4.207924 3.742610 1.073589 8 H 2.743492 2.091045 3.699849 2.536649 1.073147 9 C 1.562420 2.526896 2.169373 2.170253 3.326331 10 C 2.526895 3.017020 3.451229 2.740311 3.224498 11 H 2.169463 3.451296 2.445466 2.502492 4.283987 12 H 2.170158 2.740217 2.502296 3.054175 3.676019 13 C 3.326327 3.224534 4.283925 3.676093 3.120429 14 H 3.061129 3.749888 3.971555 2.898674 3.804080 15 H 4.238598 4.054038 5.250555 4.413686 3.647301 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 3.061098 4.238590 3.458732 0.000000 10 C 3.749876 4.054009 3.038659 1.508220 0.000000 11 H 3.971579 5.250597 4.295445 1.084600 2.141298 12 H 2.898561 4.413600 4.059799 1.083861 2.141649 13 C 3.804127 3.647329 3.058402 2.493656 1.316181 14 H 4.613759 4.688756 3.326729 2.206183 1.076218 15 H 4.688796 4.033584 3.373788 3.478343 2.093019 16 H 3.327166 3.374329 3.344244 2.743361 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): 4.7379518 3.1594306 2.1514843 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 225.3681461323 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) = -231.686008045 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 -0.000429025 0.001227771 -0.001318564 2 6 -0.001349301 -0.000455663 -0.000348000 3 1 -0.000050151 -0.000057729 -0.000269603 4 1 0.000132815 0.000216645 -0.000151028 5 6 -0.005076156 -0.000696353 -0.000278600 6 1 -0.000066251 -0.000164650 0.000048110 7 1 -0.000727856 -0.000076865 0.000055913 8 1 -0.000704105 0.000004186 0.000195968 9 6 0.000445391 0.001225202 0.001289135 10 6 0.001360241 -0.000507763 0.000289831 11 1 0.000032240 -0.000055155 0.000272383 12 1 -0.000121392 0.000221431 0.000168803 13 6 0.005165253 -0.000661721 0.000222130 14 1 0.000040285 -0.000168619 -0.000028846 15 1 0.000722368 -0.000083895 -0.000057780 16 1 0.000625646 0.000033176 -0.000089852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165253 RMS 0.001181778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023721 Magnitude of corrector gradient = 0.0083762873 Magnitude of analytic gradient = 0.0081875983 Magnitude of difference = 0.0010620630 Angle between gradients (degrees)= 7.2359 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 -1.525123 1.178013 -0.326710 6 1 0 -1.936116 -0.098006 1.254839 7 1 0 -2.013165 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 1.481220 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 1.566978 2.529010 2.173152 2.173162 3.327885 10 C 2.528930 3.017250 3.452786 2.741559 3.224506 11 H 2.173010 3.452743 2.448856 2.504733 4.285074 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 3.062896 3.749872 3.973065 2.899730 3.803780 15 H 4.240254 4.054235 5.251947 4.414942 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 4.240205 3.459705 0.000000 10 C 3.750266 4.054136 3.038639 1.507325 0.000000 11 H 3.973297 5.251834 4.295978 1.084573 2.141268 12 H 2.900398 4.414913 4.060458 1.083792 2.141654 13 C 3.804475 3.647436 3.058740 2.493016 1.316286 14 H 4.613958 4.688526 3.326375 2.205440 1.076223 15 H 4.689006 4.033424 3.374240 3.477790 2.093279 16 H 3.327497 3.374916 3.344785 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 3.742672 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 3.1572173 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 225.3190728477 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) = -231.686006139 A.U. after 8 cycles Convg = 0.7877D-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 0.001502875 0.000932825 -0.000730737 2 6 -0.001664633 -0.000370928 -0.000152889 3 1 0.000051852 -0.000007181 -0.000253935 4 1 0.000118693 0.000254557 -0.000193536 5 6 -0.005182487 -0.000579365 -0.000173247 6 1 -0.000008607 -0.000171204 0.000014831 7 1 -0.000634199 -0.000151643 0.000036597 8 1 -0.000619207 0.000102850 -0.000009538 9 6 -0.001529990 0.000939627 0.000784929 10 6 0.001659482 -0.000229252 0.000256582 11 1 -0.000022125 -0.000025835 0.000247943 12 1 -0.000132163 0.000247421 0.000157830 13 6 0.005165121 -0.000739640 0.000083349 14 1 0.000026922 -0.000159034 -0.000033008 15 1 0.000649898 -0.000134601 -0.000046507 16 1 0.000618568 0.000091403 0.000011335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182487 RMS 0.001206097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061086 Magnitude of corrector gradient = 0.0081298137 Magnitude of analytic gradient = 0.0083560828 Magnitude of difference = 0.0019983109 Angle between gradients (degrees)= 13.8356 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 -1.220642 -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 -2.013677 2.030128 0.107045 8 1 0 -1.070054 1.329525 -1.285768 9 6 0 0.741013 -1.188525 0.246303 10 6 0 1.481344 0.012885 -0.285936 11 1 0 1.219299 -2.103211 -0.087596 12 1 0 0.750123 -1.186791 1.330399 13 6 0 1.525667 1.176750 0.326505 14 1 0 1.935397 -0.099537 -1.255216 15 1 0 2.015252 2.028666 -0.107054 16 1 0 1.071009 1.328611 1.285840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508211 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 2.682477 0.000000 6 H 2.206060 1.076216 2.427043 3.044980 2.073468 7 H 3.478325 2.092974 4.207956 3.742417 1.073927 8 H 2.743410 2.090545 3.699605 2.536346 1.072298 9 C 1.562568 2.527135 2.169878 2.170823 3.325962 10 C 2.527155 3.017413 3.451764 2.740954 3.224241 11 H 2.170026 3.451861 2.446231 2.503569 4.284022 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 4.238900 4.054648 5.251140 4.414221 3.647441 16 H 3.459388 3.040218 4.296380 4.060743 3.059530 6 7 8 9 10 6 H 0.000000 7 H 2.419579 0.000000 8 H 3.040405 1.822416 0.000000 9 C 3.061129 4.238801 3.459448 0.000000 10 C 3.750012 4.054488 3.040203 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 3.647379 3.059499 2.493319 1.315915 14 H 4.613713 4.688967 3.328045 2.206130 1.076247 15 H 4.689180 4.034614 3.375985 3.478342 2.092948 16 H 3.328119 3.375940 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): 4.7385134 3.1594207 2.1515818 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 225.3703856421 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) = -231.686005091 A.U. after 8 cycles Convg = 0.9844D-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 -0.000505000 0.001077285 -0.001498014 2 6 -0.001163569 -0.000663294 -0.000161578 3 1 0.000052073 0.000061425 -0.000286435 4 1 0.000201103 0.000203130 0.000050708 5 6 -0.005786640 -0.000386777 0.000182716 6 1 -0.000059585 -0.000134050 0.000016517 7 1 -0.000554862 -0.000239175 -0.000001092 8 1 -0.000305154 0.000074186 -0.000309592 9 6 0.000530988 0.001072261 0.001440380 10 6 0.001172213 -0.000812684 0.000050124 11 1 -0.000083919 0.000083654 0.000291746 12 1 -0.000188868 0.000210500 -0.000014429 13 6 0.005760166 -0.000206429 -0.000005472 14 1 0.000048995 -0.000150865 0.000001518 15 1 0.000531203 -0.000268148 0.000015824 16 1 0.000350857 0.000078980 0.000227079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786640 RMS 0.001286203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000072334 Magnitude of corrector gradient = 0.0084671819 Magnitude of analytic gradient = 0.0089110736 Magnitude of difference = 0.0023687206 Angle between gradients (degrees)= 15.3938 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 -2.102347 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 1.219549 -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 2.073327 7 H 3.478031 2.093161 4.207960 3.742774 1.073602 8 H 2.742983 2.090924 3.699700 2.536472 1.073258 9 C 1.564799 2.527849 2.171276 2.171637 3.327146 10 C 2.527803 3.016822 3.451847 2.740706 3.224330 11 H 2.171188 3.451820 2.447013 2.503385 4.284482 12 H 2.171707 2.740817 2.503553 3.054963 3.676561 13 C 3.327272 3.224523 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 3.749807 4.053741 3.038269 1.507654 0.000000 11 H 3.972336 5.251046 4.295534 1.084553 2.141272 12 H 2.899348 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 2.093184 16 H 3.326930 3.374141 3.344353 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 4.207945 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): 4.7374970 3.1586539 2.1511143 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 225.3447658280 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) = -231.686005549 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 0.000621560 0.001059891 -0.000979051 2 6 -0.001594370 -0.000298769 -0.000268788 3 1 -0.000013441 -0.000034548 -0.000259728 4 1 0.000107907 0.000240715 -0.000216502 5 6 -0.004972080 -0.000724482 -0.000358908 6 1 -0.000025604 -0.000180328 0.000018232 7 1 -0.000704081 -0.000089214 0.000047782 8 1 -0.000769440 0.000035138 0.000258433 9 6 -0.000638002 0.001059685 0.001011860 10 6 0.001593779 -0.000196882 0.000341031 11 1 0.000031842 -0.000051468 0.000256760 12 1 -0.000113286 0.000236573 0.000193629 13 6 0.005024511 -0.000862992 0.000203297 14 1 0.000025143 -0.000167948 -0.000025529 15 1 0.000721705 -0.000067416 -0.000062547 16 1 0.000703856 0.000042047 -0.000159973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024511 RMS 0.001158934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030719 Magnitude of corrector gradient = 0.0084540226 Magnitude of analytic gradient = 0.0080293318 Magnitude of difference = 0.0015522012 Angle between gradients (degrees)= 10.3968 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 -0.739171 -1.182492 -0.251665 2 6 0 -1.488651 0.011381 0.284970 3 1 0 -1.217268 -2.101195 0.071412 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 -2.052889 2.019733 0.108659 8 1 0 -1.103450 1.333445 -1.288187 9 6 0 0.738288 -1.183049 0.251660 10 6 0 1.488764 0.010292 -0.284852 11 1 0 1.216002 -2.102051 -0.071316 12 1 0 0.739630 -1.172807 1.335819 13 6 0 1.552298 1.173864 0.326776 14 1 0 1.937902 -0.109229 -1.255722 15 1 0 2.054571 2.018152 -0.108592 16 1 0 1.103863 1.332618 1.287971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508320 0.000000 3 H 1.084883 2.140615 0.000000 4 H 1.084266 2.141808 1.752304 0.000000 5 C 2.494717 1.316230 3.317253 2.680479 0.000000 6 H 2.205441 1.076371 2.428087 3.046798 2.073708 7 H 3.479933 2.093545 4.204962 3.741226 1.074498 8 H 2.745362 2.090707 3.695702 2.532202 1.072360 9 C 1.560840 2.527257 2.167875 2.169792 3.337471 10 C 2.527357 3.031451 3.450784 2.733813 3.256062 11 H 2.168137 3.450896 2.437453 2.508524 4.296982 12 H 2.169574 2.733463 2.508003 3.054431 3.677849 13 C 3.337340 3.255838 4.296710 3.677847 3.171936 14 H 3.053972 3.758928 3.960342 2.882981 3.832540 15 H 4.250834 4.091020 5.263682 4.415706 3.709799 16 H 3.477504 3.077792 4.319576 4.069563 3.111891 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 4.250756 3.477911 0.000000 10 C 3.758613 4.090967 3.078471 1.508351 0.000000 11 H 3.960193 5.263758 4.320100 1.084938 2.140559 12 H 2.882248 4.415472 4.069846 1.084208 2.141845 13 C 3.832033 3.709507 3.112325 2.494653 1.316064 14 H 4.618139 4.724450 3.366331 2.205530 1.076381 15 H 4.724198 4.113202 3.439966 3.479952 2.093491 16 H 3.365320 3.439184 3.392465 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 2.073479 0.000000 15 H 4.204838 3.741338 1.074544 2.419766 0.000000 16 H 3.695564 2.532214 1.072471 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): 4.7628909 3.1025867 2.1311752 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 224.9425352209 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) = -231.686798706 A.U. after 9 cycles Convg = 0.7820D-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 -0.000771282 0.000936805 -0.001563766 2 6 -0.000909340 -0.000312447 -0.000252917 3 1 -0.000046294 0.000074217 -0.000296263 4 1 0.000137857 0.000203583 0.000083000 5 6 -0.005555351 -0.000345343 0.000514345 6 1 -0.000017379 -0.000099269 -0.000057446 7 1 -0.000155582 -0.000551598 -0.000108678 8 1 -0.000163044 0.000080049 -0.000350916 9 6 0.000812101 0.000941686 0.001498778 10 6 0.000906736 -0.000487504 0.000132010 11 1 -0.000003285 0.000094614 0.000299255 12 1 -0.000117299 0.000213244 -0.000040257 13 6 0.005541117 -0.000138483 -0.000318133 14 1 0.000008586 -0.000123861 0.000061042 15 1 0.000127905 -0.000576053 0.000121058 16 1 0.000204553 0.000090359 0.000278888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555351 RMS 0.001234808 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= -0.0000536268 Current lowest Hessian eigenvalue = 0.0007225344 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 -1.219902 -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 -0.107570 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 4.203952 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 3.452520 2.442167 2.511566 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 3.758349 3.961869 2.883300 3.832714 15 H 4.250054 4.087645 5.263146 4.413627 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 3.478344 0.000000 10 C 3.758354 4.087633 3.076216 1.507764 0.000000 11 H 3.961778 5.263019 4.320341 1.084838 2.140539 12 H 2.883388 4.413600 4.069414 1.083829 2.141720 13 C 3.832706 3.706615 3.111085 2.494492 1.316185 14 H 4.617746 4.721299 3.363845 2.204965 1.076322 15 H 4.721271 4.105709 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 4.203974 3.740232 1.073023 2.419188 0.000000 16 H 3.695488 2.531642 1.073375 3.040908 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): 4.7616119 3.1006806 2.1302087 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 224.8957496615 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) = -231.686802070 A.U. after 9 cycles Convg = 0.2544D-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 0.001092942 0.000849154 -0.000615328 2 6 -0.001401711 -0.000486799 -0.000237429 3 1 0.000119220 0.000089330 -0.000270887 4 1 0.000148301 0.000224090 -0.000191104 5 6 -0.004019610 -0.000744626 -0.000484275 6 1 0.000045456 -0.000123437 0.000011954 7 1 -0.000837044 0.000206287 0.000190988 8 1 -0.000729607 -0.000000638 0.000246068 9 6 -0.001129701 0.000855495 0.000674307 10 6 0.001408623 -0.000361087 0.000314931 11 1 -0.000083566 0.000059115 0.000263302 12 1 -0.000157635 0.000217413 0.000152553 13 6 0.004014791 -0.000900463 0.000373527 14 1 -0.000035921 -0.000113782 -0.000022333 15 1 0.000852644 0.000230522 -0.000205526 16 1 0.000712818 -0.000000575 -0.000200750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019610 RMS 0.000983183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109661 Magnitude of corrector gradient = 0.0076506805 Magnitude of analytic gradient = 0.0068116885 Magnitude of difference = 0.0026004331 Angle between gradients (degrees)= 19.6313 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 -1.218550 -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 -2.051694 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 1.936662 -0.108988 -1.255954 15 1 0 2.053263 2.018243 -0.109344 16 1 0 1.104284 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 2.204953 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 2.170114 2.171471 3.338394 10 C 2.528178 3.030958 3.451487 2.733914 3.255800 11 H 2.170192 3.451526 2.439723 2.510334 4.297719 12 H 2.171432 2.733839 2.510207 3.055568 3.678103 13 C 3.338420 3.255814 4.297669 3.678167 3.172125 14 H 3.053898 3.757653 3.960277 2.882107 3.831413 15 H 4.250864 4.089815 5.263701 4.414825 3.708537 16 H 3.478608 3.078031 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 4.250792 3.478624 0.000000 10 C 3.757639 4.089739 3.078085 1.507932 0.000000 11 H 3.960313 5.263705 4.320699 1.084767 2.140500 12 H 2.882028 4.414707 4.069955 1.084092 2.141636 13 C 3.831398 3.708462 3.112427 2.494406 1.316050 14 H 4.616588 4.722570 3.364951 2.204943 1.076236 15 H 4.722605 4.110778 3.438506 3.479319 2.093175 16 H 3.364874 3.438323 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 3.040224 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): 4.7625006 3.1020362 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 224.9283984075 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) = -231.686802827 A.U. after 8 cycles Convg = 0.6781D-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 0.000296786 0.000956505 -0.001194140 2 6 -0.001050846 -0.000421439 -0.000181897 3 1 -0.000016557 -0.000004017 -0.000247236 4 1 0.000158216 0.000193080 0.000004327 5 6 -0.005303304 -0.000304994 0.000355305 6 1 -0.000053088 -0.000124380 0.000043753 7 1 -0.000265321 -0.000408511 -0.000076904 8 1 -0.000237418 0.000112650 -0.000350313 9 6 -0.000279597 0.000941555 0.001175090 10 6 0.001046089 -0.000460398 0.000169303 11 1 -0.000002075 0.000014383 0.000249798 12 1 -0.000156530 0.000196255 0.000009326 13 6 0.005310362 -0.000266625 -0.000349215 14 1 0.000055639 -0.000122810 -0.000043257 15 1 0.000260100 -0.000412441 0.000077547 16 1 0.000237544 0.000111187 0.000358512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310362 RMS 0.001166614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058443 Magnitude of corrector gradient = 0.0073153231 Magnitude of analytic gradient = 0.0080825400 Magnitude of difference = 0.0019358135 Angle between gradients (degrees)= 13.2728 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002285010 Current lowest Hessian eigenvalue = 0.0000526701 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 -1.177883 -0.258760 2 6 0 -1.495213 0.009294 0.283697 3 1 0 -1.219305 -2.100178 0.052312 4 1 0 -0.731560 -1.157562 -1.342396 5 6 0 -1.579805 1.172288 -0.327498 6 1 0 -1.938207 -0.116740 1.256706 7 1 0 -2.083168 2.010261 0.113414 8 1 0 -1.132578 1.337968 -1.290384 9 6 0 0.738324 -1.178374 0.258797 10 6 0 1.495192 0.008191 -0.283743 11 1 0 1.217537 -2.101040 -0.052308 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 2.084708 2.008741 -0.113394 16 1 0 1.133421 1.337297 1.290201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508380 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 2.679131 0.000000 6 H 2.204607 1.076511 2.429283 3.048712 2.073584 7 H 3.479804 2.092500 4.200679 3.739162 1.072369 8 H 2.747455 2.091557 3.692047 2.528081 1.074528 9 C 1.565545 2.529795 2.173631 2.173663 3.353070 10 C 2.529800 3.043766 3.453498 2.727297 3.288258 11 H 2.173395 3.453321 2.439087 2.520607 4.314572 12 H 2.173788 2.727425 2.520978 3.057310 3.682123 13 C 3.353186 3.288338 4.314826 3.682161 3.227660 14 H 3.047431 3.765238 3.951075 2.866151 3.860684 15 H 4.260298 4.119624 5.275147 4.412175 3.764857 16 H 3.497443 3.112292 4.345565 4.078363 3.163191 6 7 8 9 10 6 H 0.000000 7 H 2.419145 0.000000 8 H 3.041855 1.823800 0.000000 9 C 3.047410 4.260204 3.497458 0.000000 10 C 3.765212 4.119548 3.112363 1.508355 0.000000 11 H 3.950910 5.274933 4.345418 1.085240 2.139979 12 H 2.866242 4.412138 4.078483 1.083896 2.142142 13 C 3.860682 3.764800 3.163423 2.496970 1.316650 14 H 4.619879 4.751709 3.398686 2.204570 1.076489 15 H 4.751703 4.174043 3.490869 3.479795 2.092545 16 H 3.398565 3.490581 3.434264 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 2.429248 3.048653 2.073699 0.000000 15 H 4.200716 3.739067 1.072328 2.419243 0.000000 16 H 3.692096 2.528083 1.074428 3.041856 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): 4.7830518 3.0447224 2.1093020 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 224.4249102874 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) = -231.687484944 A.U. after 9 cycles Convg = 0.4950D-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 0.001158909 0.000872671 -0.000276643 2 6 -0.001489544 -0.000104060 -0.000621208 3 1 0.000343100 0.000250616 -0.000266831 4 1 0.000204130 0.000207335 -0.000127011 5 6 -0.002160141 -0.001487456 -0.000725085 6 1 0.000136091 -0.000079249 -0.000034591 7 1 -0.001190391 0.000506320 0.000306172 8 1 -0.001180523 -0.000146590 0.000748334 9 6 -0.001207332 0.000874786 0.000321142 10 6 0.001507884 0.000019155 0.000707112 11 1 -0.000295153 0.000218149 0.000263266 12 1 -0.000214892 0.000199740 0.000094939 13 6 0.002148222 -0.001643099 0.000584402 14 1 -0.000127472 -0.000071339 0.000023191 15 1 0.001207193 0.000527695 -0.000319378 16 1 0.001159919 -0.000144673 -0.000677812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160141 RMS 0.000829943 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 -1.214621 -2.099665 0.053303 4 1 0 -0.729392 -1.156947 -1.341727 5 6 0 -1.577540 1.171750 -0.327037 6 1 0 -1.936898 -0.116588 1.256877 7 1 0 -2.091000 2.008718 0.111703 8 1 0 -1.139446 1.336727 -1.290869 9 6 0 0.736399 -1.177467 0.257773 10 6 0 1.495511 0.008004 -0.283361 11 1 0 1.213204 -2.100542 -0.053206 12 1 0 0.728487 -1.157436 1.341729 13 6 0 1.578367 1.170603 0.326990 14 1 0 1.936966 -0.118095 -1.256788 15 1 0 2.092546 2.007143 -0.111739 16 1 0 1.140341 1.336050 1.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508096 0.000000 3 H 1.084435 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 2.429582 3.048469 2.073098 7 H 3.481027 2.093486 4.201221 3.740036 1.075477 8 H 2.747301 2.089901 3.690696 2.527674 1.071501 9 C 1.561250 2.527809 2.167657 2.169646 3.348901 10 C 2.527875 3.044210 3.449699 2.725333 3.286313 11 H 2.167776 3.449745 2.430160 2.514823 4.309423 12 H 2.169606 2.725227 2.514658 3.053906 3.677994 13 C 3.348907 3.286269 4.309331 3.678023 3.222964 14 H 3.044811 3.764303 3.946576 2.862847 3.857446 15 H 4.262361 4.125809 5.275458 4.414484 3.770115 16 H 3.498334 3.118184 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 1.823248 0.000000 9 C 3.044699 4.262312 3.498322 0.000000 10 C 3.764212 4.125772 3.118265 1.508118 0.000000 11 H 3.946585 5.275507 4.345295 1.084490 2.139774 12 H 2.862663 4.414408 4.079288 1.084170 2.141843 13 C 3.857283 3.770018 3.167265 2.495423 1.315686 14 H 4.617937 4.756113 3.403231 2.203980 1.076264 15 H 4.756024 4.189509 3.505079 3.481008 2.093433 16 H 3.403043 3.504864 3.444112 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 224.5527348199 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) = -231.687481127 A.U. after 9 cycles Convg = 0.7873D-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 0.000013467 0.001114960 -0.001523292 2 6 -0.000529578 -0.000727373 0.000032581 3 1 -0.000259658 -0.000186449 -0.000184115 4 1 0.000009128 0.000151409 0.000011937 5 6 -0.006104913 0.000546842 0.001065410 6 1 -0.000092040 -0.000087783 0.000049596 7 1 0.000452596 -0.001017388 -0.000340118 8 1 0.000333213 0.000203953 -0.000968619 9 6 0.000022284 0.001095946 0.001498444 10 6 0.000515628 -0.000796140 -0.000054966 11 1 0.000230724 -0.000159419 0.000189434 12 1 -0.000008675 0.000154762 0.000004658 13 6 0.006140658 0.000604479 -0.001088151 14 1 0.000090091 -0.000082442 -0.000045459 15 1 -0.000455153 -0.001017920 0.000337933 16 1 -0.000357773 0.000202561 0.001014727 ------------------------------------------------------------------- Cartesian Forces: Max 0.006140658 RMS 0.001384598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000465477 Magnitude of corrector gradient = 0.0064256816 Magnitude of analytic gradient = 0.0095927755 Magnitude of difference = 0.0052696831 Angle between gradients (degrees)= 31.1177 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 0.051747 4 1 0 -0.730174 -1.156320 -1.342234 5 6 0 -1.578504 1.171945 -0.327175 6 1 0 -1.937000 -0.116810 1.256955 7 1 0 -2.085994 2.008710 0.112808 8 1 0 -1.135791 1.337489 -1.291126 9 6 0 0.736852 -1.177742 0.258447 10 6 0 1.494834 0.007989 -0.283641 11 1 0 1.215613 -2.100868 -0.051683 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 2.087583 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 1.085159 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 3.738022 1.072990 8 H 2.747494 2.091305 3.691383 2.527097 1.073592 9 C 1.562528 2.527737 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 2.725146 2.518636 3.055566 3.679125 13 C 3.350355 3.286619 4.312119 3.679148 3.224912 14 H 3.045162 3.763975 3.948292 2.863451 3.858571 15 H 4.259556 4.121049 5.274188 4.411213 3.766129 16 H 3.497586 3.114577 4.345835 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 3.045009 4.259476 3.497764 0.000000 10 C 3.763840 4.120969 3.114929 1.508096 0.000000 11 H 3.948162 5.274115 4.345988 1.085151 2.139870 12 H 2.863199 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 3.400475 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): 4.7869130 3.0478998 2.1114799 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 224.5199258919 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 0.000150185 0.000751956 -0.000971023 2 6 -0.001129153 -0.000265832 -0.000370209 3 1 0.000151898 0.000183878 -0.000244772 4 1 0.000166936 0.000164327 -0.000051037 5 6 -0.003611944 -0.000979571 -0.000354774 6 1 0.000056779 -0.000081736 0.000002605 7 1 -0.000726296 0.000286623 0.000221089 8 1 -0.000603102 -0.000057462 0.000281704 9 6 -0.000157434 0.000758867 0.000961552 10 6 0.001138626 -0.000290158 0.000352393 11 1 -0.000150797 0.000178782 0.000244376 12 1 -0.000162689 0.000164725 0.000056477 13 6 0.003569347 -0.000940527 0.000427854 14 1 -0.000055505 -0.000091419 -0.000004251 15 1 0.000718680 0.000280188 -0.000215112 16 1 0.000644469 -0.000062638 -0.000336873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611944 RMS 0.000873558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000096405 Magnitude of corrector gradient = 0.0074501420 Magnitude of analytic gradient = 0.0060521844 Magnitude of difference = 0.0023802302 Angle between gradients (degrees)= 16.4946 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001938538 Current lowest Hessian eigenvalue = 0.0005575569 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 -1.494909 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 -2.085268 2.009730 0.113084 8 1 0 -1.135843 1.336885 -1.290744 9 6 0 0.737829 -1.178065 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 -1.158018 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 -0.113041 16 1 0 1.136685 1.336113 1.290622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 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 2.678624 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 2.527530 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 3.680869 13 C 3.351550 3.286921 4.312414 3.680899 3.225512 14 H 3.045674 3.763370 3.948642 2.864347 3.857946 15 H 4.260711 4.120861 5.274649 4.412977 3.765849 16 H 3.497900 3.114458 4.345105 4.079139 3.165179 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 3.497964 0.000000 10 C 3.763277 4.120813 3.114590 1.508071 0.000000 11 H 3.948562 5.274595 4.345164 1.084739 2.139582 12 H 2.864206 4.412887 4.079219 1.083942 2.141898 13 C 3.857808 3.765749 3.165320 2.496181 1.316095 14 H 4.617160 4.751467 3.399273 2.204009 1.076316 15 H 4.751388 4.178190 3.496150 3.479950 2.092685 16 H 3.399027 3.495902 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 1.073413 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): 4.7855834 3.0468262 2.1107007 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 224.4918779511 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) = -231.687493625 A.U. after 8 cycles Convg = 0.3099D-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 0.000978427 0.001024677 -0.000665813 2 6 -0.001144148 -0.000432188 -0.000250612 3 1 0.000051008 -0.000060339 -0.000186517 4 1 0.000186664 0.000191953 -0.000099677 5 6 -0.003681419 -0.000675120 -0.000042384 6 1 0.000000957 -0.000096728 0.000064671 7 1 -0.000611364 -0.000003497 0.000084715 8 1 -0.000539589 0.000054389 -0.000068771 9 6 -0.000976320 0.001023747 0.000669591 10 6 0.001149403 -0.000417845 0.000261875 11 1 -0.000051684 -0.000061324 0.000185905 12 1 -0.000187806 0.000192101 0.000095813 13 6 0.003690441 -0.000704867 0.000002434 14 1 -0.000002371 -0.000094908 -0.000065368 15 1 0.000612398 -0.000000238 -0.000089411 16 1 0.000525404 0.000060187 0.000103547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690441 RMS 0.000887117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008243 Magnitude of corrector gradient = 0.0060333382 Magnitude of analytic gradient = 0.0061461242 Magnitude of difference = 0.0008938315 Angle between gradients (degrees)= 8.3502 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 -1.495207 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 -1.578099 1.171718 -0.327372 6 1 0 -1.936845 -0.115950 1.257009 7 1 0 -2.088132 2.009204 0.111536 8 1 0 -1.136769 1.336404 -1.291252 9 6 0 0.736382 -1.177592 0.257671 10 6 0 1.495219 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 1.137741 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 1.561136 2.527670 2.168277 2.169783 3.349381 10 C 2.527699 3.043700 3.450213 2.725789 3.286519 11 H 2.168246 3.450168 2.431923 2.515135 4.310101 12 H 2.169799 2.725770 2.515179 3.054097 3.679214 13 C 3.349417 3.286521 4.310143 3.679250 3.224224 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 3.115679 4.343869 4.078714 3.165809 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 1.084716 2.139486 12 H 2.863717 4.413813 4.078673 1.084021 2.141812 13 C 3.857494 3.767935 3.165833 2.495747 1.315871 14 H 4.617910 4.753449 3.400211 2.204331 1.076311 15 H 4.753436 4.183704 3.500256 3.480435 2.093105 16 H 3.400223 3.500201 3.441263 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 3.040259 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): 4.7883836 3.0482090 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 224.5471185689 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) = -231.687490784 A.U. after 8 cycles Convg = 0.8503D-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 -0.000225859 0.000959614 -0.001274525 2 6 -0.000790548 -0.000523861 -0.000049044 3 1 -0.000078713 -0.000073508 -0.000224377 4 1 0.000055985 0.000193026 -0.000100960 5 6 -0.004672111 -0.000028340 0.000068487 6 1 -0.000038492 -0.000147253 0.000032472 7 1 -0.000136602 -0.000455962 -0.000083969 8 1 -0.000273670 0.000083393 -0.000185118 9 6 0.000224401 0.000954808 0.001284515 10 6 0.000779953 -0.000516323 0.000066420 11 1 0.000084867 -0.000076682 0.000223850 12 1 -0.000058600 0.000191152 0.000096050 13 6 0.004685400 -0.000052925 -0.000111215 14 1 0.000043051 -0.000140353 -0.000034982 15 1 0.000142473 -0.000446132 0.000077688 16 1 0.000258463 0.000079345 0.000214709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685400 RMS 0.001038407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054730 Magnitude of corrector gradient = 0.0062526061 Magnitude of analytic gradient = 0.0071942951 Magnitude of difference = 0.0018848250 Angle between gradients (degrees)= 13.9826 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 -0.738449 -1.177430 -0.258467 2 6 0 -1.494795 0.009233 0.283699 3 1 0 -1.217770 -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 -1.936361 -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 0.258497 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 2.141795 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 1.563942 2.528546 2.171585 2.172670 3.351220 10 C 2.528586 3.042977 3.451816 2.726589 3.286788 11 H 2.171659 3.451841 2.436358 2.519358 4.312610 12 H 2.172608 2.726478 2.519209 3.056689 3.680645 13 C 3.351209 3.286747 4.312554 3.680662 3.225383 14 H 3.045610 3.763534 3.948890 2.864403 3.858034 15 H 4.259772 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 3.045439 4.259684 3.497896 0.000000 10 C 3.763390 4.119886 3.114580 1.508045 0.000000 11 H 3.948792 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 4.750743 4.176318 3.495330 3.479506 2.092430 16 H 3.398904 3.494821 3.439407 2.746965 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 2.418773 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): 4.7857105 3.0472775 2.1110404 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 224.4975637038 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 0.000658163 0.000778058 -0.000714033 2 6 -0.001206859 -0.000227329 -0.000359012 3 1 0.000164875 0.000130059 -0.000236483 4 1 0.000217065 0.000190335 -0.000040596 5 6 -0.003439715 -0.001024843 -0.000122474 6 1 0.000061803 -0.000080219 0.000006812 7 1 -0.000811168 0.000235072 0.000199858 8 1 -0.000584493 -0.000004084 0.000059242 9 6 -0.000648569 0.000779026 0.000691115 10 6 0.001217121 -0.000279761 0.000317999 11 1 -0.000179722 0.000138876 0.000237748 12 1 -0.000211017 0.000194094 0.000053567 13 6 0.003400690 -0.000950908 0.000224880 14 1 -0.000064537 -0.000093650 -0.000004712 15 1 0.000797395 0.000220282 -0.000189876 16 1 0.000628968 -0.000005009 -0.000124034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439715 RMS 0.000846550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065720 Magnitude of corrector gradient = 0.0065951034 Magnitude of analytic gradient = 0.0058650724 Magnitude of difference = 0.0019717020 Angle between gradients (degrees)= 16.9349 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003274609 Current lowest Hessian eigenvalue = 0.0000171934 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 -1.216066 -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 0.112306 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 1.214465 -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 3.690724 2.527466 1.072792 9 C 1.562691 2.528188 2.169466 2.170921 3.349929 10 C 2.528207 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 3.349975 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 4.122674 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 4.752703 4.182465 3.499727 3.480218 2.093043 16 H 3.400229 3.499862 3.441899 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): 4.7876593 3.0481022 2.1116140 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 224.5338074480 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) = -231.687489820 A.U. after 8 cycles Convg = 0.7752D-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 0.000437239 0.000946734 -0.001042887 2 6 -0.000869708 -0.000520652 -0.000043190 3 1 -0.000084778 -0.000090304 -0.000208664 4 1 0.000071256 0.000188680 -0.000111160 5 6 -0.004683198 -0.000008055 0.000136361 6 1 -0.000039578 -0.000130276 0.000036344 7 1 -0.000124532 -0.000464885 -0.000112832 8 1 -0.000269405 0.000087894 -0.000207771 9 6 -0.000445095 0.000946082 0.001066146 10 6 0.000864446 -0.000468745 0.000084224 11 1 0.000098895 -0.000102686 0.000206716 12 1 -0.000075059 0.000185362 0.000097267 13 6 0.004725744 -0.000097947 -0.000258678 14 1 0.000038906 -0.000117891 -0.000038385 15 1 0.000138450 -0.000446646 0.000099034 16 1 0.000216418 0.000093335 0.000297475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725744 RMS 0.001038529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051985 Magnitude of corrector gradient = 0.0062571313 Magnitude of analytic gradient = 0.0071951400 Magnitude of difference = 0.0017278097 Angle between gradients (degrees)= 12.4148 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 -0.736157 -1.172232 -0.265051 2 6 0 -1.501133 0.007004 0.282546 3 1 0 -1.216738 -2.098695 0.033663 4 1 0 -0.721413 -1.141910 -1.348883 5 6 0 -1.605921 1.168993 -0.327876 6 1 0 -1.934791 -0.125215 1.259030 7 1 0 -2.117793 1.999833 0.117205 8 1 0 -1.170250 1.340525 -1.293996 9 6 0 0.735301 -1.172822 0.265053 10 6 0 1.501276 0.005903 -0.282370 11 1 0 1.215522 -2.099591 -0.033577 12 1 0 0.720320 -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 1.085598 2.139343 0.000000 4 H 1.084356 2.142318 1.752774 0.000000 5 C 2.498354 1.316744 3.310583 2.676768 0.000000 6 H 2.203586 1.076598 2.431409 3.050765 2.073982 7 H 3.480953 2.092600 4.197238 3.737625 1.072569 8 H 2.749748 2.091231 3.686878 2.523282 1.073601 9 C 1.564033 2.528622 2.172841 2.174341 3.364073 10 C 2.528717 3.055092 3.452073 2.719424 3.318060 11 H 2.173160 3.452229 2.433189 2.529604 4.327908 12 H 2.174116 2.719072 2.529025 3.058788 3.683220 13 C 3.363875 3.317764 4.327556 3.683116 3.278739 14 H 3.036114 3.768700 3.936422 2.845691 3.884088 15 H 4.269497 4.151369 5.285660 4.410041 3.822416 16 H 3.517603 3.151809 4.371213 4.088977 3.219426 6 7 8 9 10 6 H 0.000000 7 H 2.419315 0.000000 8 H 3.041523 1.823188 0.000000 9 C 3.035599 4.269397 3.518334 0.000000 10 C 3.768244 4.151274 3.153039 1.508571 0.000000 11 H 3.936173 5.285735 4.372066 1.085676 2.139313 12 H 2.844771 4.409826 4.089569 1.084291 2.142360 13 C 3.883403 3.822011 3.220349 2.498323 1.316537 14 H 4.617060 4.779472 3.434983 2.203738 1.076608 15 H 4.779164 4.243779 3.555273 3.481064 2.092586 16 H 3.433267 3.553829 3.489021 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 2.419014 0.000000 16 H 3.686873 2.523368 1.073974 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): 4.8086190 2.9934343 2.0910362 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 224.0508766439 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) = -231.688090506 A.U. after 9 cycles Convg = 0.6308D-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 0.000587857 0.000672409 -0.000419817 2 6 -0.001213835 0.000221349 -0.000727280 3 1 0.000382817 0.000363511 -0.000250855 4 1 0.000351215 0.000162159 0.000211066 5 6 -0.002253649 -0.001767542 0.000156501 6 1 0.000135022 0.000004063 -0.000062482 7 1 -0.001027058 0.000389187 0.000278720 8 1 -0.000675555 -0.000067923 0.000093046 9 6 -0.000540162 0.000688924 0.000342468 10 6 0.001224750 0.000009682 0.000568236 11 1 -0.000443390 0.000399247 0.000252593 12 1 -0.000330639 0.000175098 -0.000162461 13 6 0.002147285 -0.001467249 0.000225070 14 1 -0.000141985 -0.000041998 0.000065115 15 1 0.000976773 0.000333586 -0.000240245 16 1 0.000820554 -0.000074502 -0.000329675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253649 RMS 0.000730418 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= -0.0000889242 Current lowest Hessian eigenvalue = 0.0004271883 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 -1.212846 -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 -2.124681 1.998188 0.115688 8 1 0 -1.173146 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 1.210924 -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 2.125924 1.996673 -0.115708 16 1 0 1.174685 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 2.072434 7 H 3.481572 2.093025 4.197150 3.738937 1.075181 8 H 2.749437 2.090299 3.686024 2.523570 1.072687 9 C 1.561325 2.527743 2.168183 2.169357 3.360697 10 C 2.527716 3.055871 3.448904 2.716441 3.316601 11 H 2.167831 3.448656 2.424793 2.521473 4.322492 12 H 2.169570 2.716683 2.522049 3.053137 3.678765 13 C 3.360789 3.316602 4.322811 3.678747 3.275337 14 H 3.034893 3.768392 3.933172 2.842108 3.881702 15 H 4.271319 4.156520 5.285441 4.410855 3.826867 16 H 3.518199 3.156307 4.370137 4.088491 3.222022 6 7 8 9 10 6 H 0.000000 7 H 2.418088 0.000000 8 H 3.039990 1.824231 0.000000 9 C 3.035039 4.271420 3.517838 0.000000 10 C 3.768461 4.156729 3.155807 1.508009 0.000000 11 H 3.933087 5.285321 4.369545 1.084400 2.138900 12 H 2.842478 4.411060 4.088322 1.083951 2.142076 13 C 3.881661 3.827025 3.221608 2.496725 1.315655 14 H 4.616435 4.783441 3.436542 2.202982 1.076348 15 H 4.783195 4.256899 3.564431 3.481506 2.093074 16 H 3.437065 3.565079 3.494993 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 4.197246 3.738753 1.075064 2.418421 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): 4.8151499 2.9955572 2.0927851 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 224.1649885275 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) = -231.688090191 A.U. after 9 cycles Convg = 0.6956D-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 0.000330098 0.001046271 -0.001115785 2 6 -0.000477462 -0.000938906 0.000210499 3 1 -0.000215959 -0.000194514 -0.000161982 4 1 -0.000109315 0.000161470 -0.000219794 5 6 -0.004903709 0.000866855 0.000201467 6 1 -0.000060921 -0.000132700 0.000042042 7 1 0.000362067 -0.000872804 -0.000326264 8 1 -0.000043069 0.000094382 -0.000324904 9 6 -0.000389049 0.001051776 0.001215335 10 6 0.000477135 -0.000683691 -0.000037257 11 1 0.000290718 -0.000251916 0.000154198 12 1 0.000089528 0.000146498 0.000158966 13 6 0.005009535 0.000492594 -0.000624513 14 1 0.000062602 -0.000084755 -0.000044440 15 1 -0.000309203 -0.000810197 0.000279446 16 1 -0.000112995 0.000109636 0.000592985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009535 RMS 0.001121587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000256814 Magnitude of corrector gradient = 0.0055538439 Magnitude of analytic gradient = 0.0077705830 Magnitude of difference = 0.0038653866 Angle between gradients (degrees)= 27.8925 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 0.034051 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 -2.120301 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 -0.033938 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 2.121932 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 3.480416 2.092291 4.196494 3.736840 1.072975 8 H 2.749337 2.091019 3.686140 2.522486 1.073421 9 C 1.561799 2.527347 2.170037 2.171703 3.361924 10 C 2.527419 3.054862 3.450005 2.717539 3.317001 11 H 2.170271 3.450132 2.428884 2.526235 4.325234 12 H 2.171582 2.717338 2.525861 3.056160 3.680732 13 C 3.361819 3.316847 4.324974 3.680675 3.277042 14 H 3.034962 3.768159 3.934437 2.843770 3.882673 15 H 4.269060 4.152735 5.284468 4.409376 3.823769 16 H 3.517037 3.153057 4.370093 4.088204 3.220217 6 7 8 9 10 6 H 0.000000 7 H 2.418452 0.000000 8 H 3.041036 1.823322 0.000000 9 C 3.034721 4.268980 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 4.409243 4.088519 1.084165 2.141830 13 C 3.882368 3.823530 3.220812 2.497411 1.316142 14 H 4.616530 4.780181 3.435127 2.203470 1.076454 15 H 4.780103 4.248587 3.558921 3.480455 2.092252 16 H 3.434192 3.557999 3.491684 2.749277 2.091044 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 2.418263 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): 4.8126935 2.9953551 2.0925620 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 224.1318000952 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) = -231.688097972 A.U. after 9 cycles Convg = 0.3977D-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 0.000057370 0.000722822 -0.000903350 2 6 -0.000972851 -0.000037610 -0.000412919 3 1 0.000116005 0.000137699 -0.000210196 4 1 0.000199255 0.000140666 0.000059365 5 6 -0.003085824 -0.001158620 -0.000077411 6 1 0.000059677 -0.000062500 0.000012701 7 1 -0.000690640 0.000258191 0.000219885 8 1 -0.000459373 -0.000013946 0.000060530 9 6 -0.000010291 0.000704742 0.000846213 10 6 0.000960727 -0.000201219 0.000317124 11 1 -0.000167425 0.000184796 0.000215608 12 1 -0.000190782 0.000150292 -0.000023586 13 6 0.003014437 -0.000924455 0.000340034 14 1 -0.000052840 -0.000088081 -0.000016542 15 1 0.000655008 0.000219445 -0.000190874 16 1 0.000567548 -0.000032223 -0.000236579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085824 RMS 0.000759533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070830 Magnitude of corrector gradient = 0.0061747367 Magnitude of analytic gradient = 0.0052621980 Magnitude of difference = 0.0020662939 Angle between gradients (degrees)= 18.7173 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000248138 Current lowest Hessian eigenvalue = 0.0003068251 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 = 0.31136 NET REACTION COORDINATE UP TO THIS POINT = 7.50760 # 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 -0.733602 -1.165306 -0.269813 2 6 0 -1.508658 0.004467 0.280469 3 1 0 -1.210241 -2.095867 0.017849 4 1 0 -0.706946 -1.126964 -1.352609 5 6 0 -1.630358 1.164494 -0.327385 6 1 0 -1.935036 -0.132862 1.259362 7 1 0 -2.162363 1.986372 0.118151 8 1 0 -1.208046 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 1.207826 -2.096701 -0.017898 12 1 0 0.706793 -1.126968 1.352901 13 6 0 1.631500 1.163530 0.327727 14 1 0 1.933529 -0.134624 -1.260186 15 1 0 2.163314 1.984976 -0.118193 16 1 0 1.211210 1.340969 1.298188 --------------------------------------------------------------------- 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 2.674800 0.000000 6 H 2.201763 1.076517 2.433119 3.052677 2.072131 7 H 3.482090 2.093233 4.193003 3.738213 1.075647 8 H 2.750936 2.090490 3.680864 2.519688 1.073194 9 C 1.562524 2.528469 2.168874 2.169521 3.372032 10 C 2.528272 3.068772 3.447696 2.708074 3.346909 11 H 2.167972 3.447204 2.418331 2.527488 4.334335 12 H 2.170117 2.708963 2.529060 3.052612 3.679189 13 C 3.372571 3.347574 4.335341 3.679431 3.326994 14 H 3.026009 3.773806 3.919583 2.822301 3.906291 15 H 4.282451 4.191029 5.296476 4.409801 3.887016 16 H 3.538691 3.196822 4.394830 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 3.026988 4.282513 3.537245 0.000000 10 C 3.774614 4.191135 3.194451 1.507155 0.000000 11 H 3.919903 5.296052 4.392964 1.084160 2.137683 12 H 2.824227 4.410165 4.097352 1.083972 2.142277 13 C 3.907525 3.887722 3.276823 2.497238 1.315899 14 H 4.616700 4.814017 3.471413 2.201402 1.076502 15 H 4.814496 4.332128 3.629263 3.481902 2.093395 16 H 3.474557 3.631807 3.548612 2.751253 2.090687 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): 4.8446289 2.9424905 2.0735370 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 223.7727600252 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) = -231.688606733 A.U. after 9 cycles Convg = 0.8136D-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 0.001354899 0.000799537 -0.000920268 2 6 -0.000419765 -0.000691829 0.000445282 3 1 -0.000282649 -0.000301647 -0.000117740 4 1 -0.000294043 0.000184331 -0.000268749 5 6 -0.004838170 0.001180352 -0.000143287 6 1 -0.000035397 -0.000140698 -0.000031714 7 1 0.000791274 -0.001058127 -0.000411062 8 1 -0.000052727 0.000097902 -0.000031724 9 6 -0.001506143 0.000759492 0.001117763 10 6 0.000452495 -0.000044598 0.000009547 11 1 0.000454273 -0.000402225 0.000115011 12 1 0.000241043 0.000151067 0.000140081 13 6 0.005005933 0.000294136 -0.000827759 14 1 0.000049530 -0.000021244 0.000031294 15 1 -0.000662551 -0.000921335 0.000309250 16 1 -0.000258003 0.000114886 0.000584075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005933 RMS 0.001152416 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 -0.732341 -1.166070 -0.270523 2 6 0 -1.507560 0.004739 0.281286 3 1 0 -1.212384 -2.096484 0.016142 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 1.260406 7 1 0 -2.153412 1.987667 0.119998 8 1 0 -1.206059 1.342490 -1.297313 9 6 0 0.731488 -1.166589 0.270565 10 6 0 1.507645 0.003804 -0.281067 11 1 0 1.211589 -2.097302 -0.015922 12 1 0 0.709160 -1.126687 1.353935 13 6 0 1.632732 1.163689 0.327803 14 1 0 1.933517 -0.134522 -1.260068 15 1 0 2.155217 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 1.072084 8 H 2.751651 2.091042 3.681270 2.518468 1.073477 9 C 1.560631 2.526946 2.169810 2.172550 3.373565 10 C 2.527103 3.067198 3.449362 2.710625 3.347851 11 H 2.170455 3.449736 2.424185 2.535315 4.338929 12 H 2.172173 2.710082 2.534270 3.057490 3.682689 13 C 3.373327 3.347650 4.338265 3.682624 3.329978 14 H 3.024911 3.773086 3.921059 2.825267 3.907742 15 H 4.277404 4.183596 5.293960 4.406715 3.880771 16 H 3.536004 3.190996 4.394324 4.097686 3.275171 6 7 8 9 10 6 H 0.000000 7 H 2.418356 0.000000 8 H 3.041256 1.822773 0.000000 9 C 3.024487 4.277224 3.536638 0.000000 10 C 3.772840 4.183288 3.192025 1.508820 0.000000 11 H 3.921108 5.294212 4.395356 1.085725 2.138363 12 H 2.824382 4.406372 4.098050 1.084334 2.142153 13 C 3.907463 3.880336 3.275928 2.499142 1.315941 14 H 4.615647 4.807417 3.469855 2.202924 1.076543 15 H 4.807627 4.315315 3.619126 3.481161 2.091499 16 H 3.468641 3.617792 3.542508 2.751421 2.090897 11 12 13 14 15 11 H 0.000000 12 H 1.752438 0.000000 13 C 3.305989 2.674276 0.000000 14 H 2.433430 3.052286 2.072959 0.000000 15 H 4.192216 3.735340 1.072301 2.417698 0.000000 16 H 3.681125 2.518451 1.074067 3.041087 1.823528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8396181 2.9432600 2.0734336 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 223.7404916564 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) = -231.688617333 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 -0.000521974 0.000691674 -0.000788315 2 6 -0.000801305 0.000046999 -0.000618870 3 1 0.000224704 0.000246872 -0.000208561 4 1 0.000352068 0.000099589 0.000251945 5 6 -0.001983620 -0.001807242 -0.000022002 6 1 0.000087314 0.000021781 0.000007245 7 1 -0.001081702 0.000707521 0.000438998 8 1 -0.000461135 -0.000048428 -0.000035789 9 6 0.000658845 0.000660188 0.000610678 10 6 0.000741140 -0.000516096 0.000276429 11 1 -0.000365640 0.000361877 0.000224268 12 1 -0.000320931 0.000126649 -0.000141107 13 6 0.001904061 -0.001056413 0.000718219 14 1 -0.000086464 -0.000056907 -0.000012591 15 1 0.000980143 0.000594885 -0.000357840 16 1 0.000674497 -0.000072948 -0.000342709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983620 RMS 0.000675746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000243541 Magnitude of corrector gradient = 0.0053326831 Magnitude of analytic gradient = 0.0046817048 Magnitude of difference = 0.0037786818 Angle between gradients (degrees)= 43.7362 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 -0.270397 2 6 0 -1.507763 0.004553 0.280659 3 1 0 -1.211100 -2.096099 0.016469 4 1 0 -0.707393 -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 -2.160027 1.986678 0.119413 8 1 0 -1.208257 1.342116 -1.297978 9 6 0 0.732650 -1.165950 0.270456 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 1.631488 1.163609 0.327718 14 1 0 1.932568 -0.134511 -1.260207 15 1 0 2.161187 1.985215 -0.119451 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 1.315554 3.305510 2.674250 0.000000 6 H 2.201651 1.076432 2.433495 3.052384 2.072385 7 H 3.481774 2.092910 4.192866 3.737436 1.075175 8 H 2.751210 2.090664 3.680910 2.519210 1.073093 9 C 1.562748 2.527772 2.169758 2.170555 3.372449 10 C 2.527591 3.067178 3.447799 2.707705 3.346339 11 H 2.169178 3.447489 2.420280 2.530048 4.335520 12 H 2.170855 2.708207 2.530975 3.053657 3.679327 13 C 3.372758 3.346718 4.336228 3.679503 3.327118 14 H 3.024992 3.772199 3.919232 2.821603 3.905483 15 H 4.281211 4.188592 5.296028 4.408118 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 3.025428 4.281292 3.538008 0.000000 10 C 3.772476 4.188686 3.194139 1.507232 0.000000 11 H 3.919231 5.295706 4.394550 1.084434 2.137826 12 H 2.822458 4.408328 4.097679 1.083866 2.142008 13 C 3.906011 3.885411 3.277027 2.497606 1.316024 14 H 4.614667 4.811666 3.470826 2.201499 1.076441 15 H 4.811748 4.327811 3.627072 3.481750 2.093090 16 H 3.472374 3.628514 3.548205 2.751437 2.090766 11 12 13 14 15 11 H 0.000000 12 H 1.752253 0.000000 13 C 3.305794 2.674191 0.000000 14 H 2.433396 3.052340 2.072986 0.000000 15 H 4.193014 3.737212 1.074978 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): 4.8431339 2.9437127 2.0740687 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 223.7768099204 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) = -231.688613416 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 0.001243858 0.000662144 -0.000669410 2 6 -0.000616977 -0.000466236 0.000129041 3 1 -0.000160472 -0.000142200 -0.000124795 4 1 -0.000140259 0.000164352 -0.000284825 5 6 -0.004394743 0.000672516 0.000159000 6 1 -0.000033956 -0.000109196 0.000038138 7 1 0.000506282 -0.000821477 -0.000350129 8 1 -0.000099529 0.000075125 -0.000134381 9 6 -0.001376735 0.000717332 0.000804902 10 6 0.000693945 0.000053442 0.000174889 11 1 0.000287913 -0.000259962 0.000113010 12 1 0.000119778 0.000139866 0.000198605 13 6 0.004457298 -0.000018084 -0.000776690 14 1 0.000023088 -0.000048722 -0.000033023 15 1 -0.000416039 -0.000723391 0.000278142 16 1 -0.000093453 0.000104491 0.000477527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457298 RMS 0.001014857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000247247 Magnitude of corrector gradient = 0.0050760897 Magnitude of analytic gradient = 0.0070311386 Magnitude of difference = 0.0038324404 Angle between gradients (degrees)= 32.0285 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 1.164853 -0.328089 6 1 0 -1.933885 -0.132935 1.259792 7 1 0 -2.154275 1.987559 0.119490 8 1 0 -1.205728 1.342151 -1.297624 9 6 0 0.731700 -1.166437 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 1.353710 13 6 0 1.632408 1.163524 0.328101 14 1 0 1.933265 -0.134124 -1.259988 15 1 0 2.156086 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 1.085297 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 1.073601 9 C 1.561059 2.527278 2.170013 2.171838 3.373034 10 C 2.527323 3.067287 3.449278 2.709959 3.347224 11 H 2.170242 3.449427 2.423778 2.533977 4.337923 12 H 2.171850 2.709945 2.533767 3.056418 3.681727 13 C 3.373141 3.347448 4.337808 3.681827 3.329104 14 H 3.025034 3.772805 3.920989 2.824419 3.906726 15 H 4.278035 4.184322 5.294272 4.406829 3.881058 16 H 3.536319 3.191823 4.394304 4.097534 3.275500 6 7 8 9 10 6 H 0.000000 7 H 2.417716 0.000000 8 H 3.040801 1.823323 0.000000 9 C 3.025266 4.277772 3.536319 0.000000 10 C 3.773137 4.183941 3.191785 1.508491 0.000000 11 H 3.921330 5.294221 4.394544 1.085415 2.138222 12 H 2.824779 4.406562 4.097469 1.084220 2.141952 13 C 3.907339 3.880917 3.275653 2.498662 1.315801 14 H 4.615641 4.807544 3.469017 2.202662 1.076504 15 H 4.808278 4.316977 3.619999 3.481107 2.091700 16 H 3.469445 3.619657 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 1.073872 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): 4.8409526 2.9435594 2.0737274 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 223.7582391644 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) = -231.688619014 A.U. after 9 cycles Convg = 0.4761D-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 -0.000161217 0.000712529 -0.000759906 2 6 -0.000725161 -0.000381004 -0.000213453 3 1 0.000177421 0.000139770 -0.000183810 4 1 0.000222673 0.000108177 0.000073845 5 6 -0.002409188 -0.000941933 -0.000383210 6 1 0.000084048 -0.000052772 0.000018445 7 1 -0.000789757 0.000421178 0.000288934 8 1 -0.000447541 -0.000018582 0.000074244 9 6 0.000227774 0.000689122 0.000722644 10 6 0.000680840 -0.000554850 0.000131571 11 1 -0.000231927 0.000205050 0.000187271 12 1 -0.000230278 0.000115662 -0.000051973 13 6 0.002359056 -0.000694100 0.000621416 14 1 -0.000052987 -0.000072032 -0.000029677 15 1 0.000739123 0.000365651 -0.000253340 16 1 0.000557121 -0.000041865 -0.000243002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409188 RMS 0.000637598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101282 Magnitude of corrector gradient = 0.0052420118 Magnitude of analytic gradient = 0.0044174097 Magnitude of difference = 0.0024096160 Angle between gradients (degrees)= 27.2133 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 -1.631066 1.164820 -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 -0.119769 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 2.527183 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 3.054920 3.680941 13 C 3.372888 3.346609 4.336433 3.680965 3.328067 14 H 3.024643 3.771830 3.919354 2.822884 3.905716 15 H 4.279803 4.186265 5.294868 4.407991 3.883075 16 H 3.537535 3.193312 4.394437 4.098153 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 4.186446 3.193163 1.507721 0.000000 11 H 3.919153 5.295016 4.394311 1.084699 2.137826 12 H 2.822396 4.408073 4.097996 1.083953 2.142082 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 4.322453 3.623947 3.481711 2.092774 16 H 3.469727 3.624370 3.546250 2.751350 2.090747 11 12 13 14 15 11 H 0.000000 12 H 1.752153 0.000000 13 C 3.305814 2.674425 0.000000 14 H 2.433229 3.052310 2.073036 0.000000 15 H 4.192871 3.736913 1.074150 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): 4.8412300 2.9441540 2.0740843 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 223.7687496397 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) = -231.688619035 A.U. after 8 cycles Convg = 0.7998D-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 0.000651217 0.000783375 -0.000753877 2 6 -0.000762960 0.000130711 -0.000341125 3 1 -0.000140997 -0.000134740 -0.000128723 4 1 0.000047152 0.000142117 -0.000101684 5 6 -0.003505826 -0.000530088 0.000430703 6 1 -0.000034150 -0.000046348 0.000046193 7 1 -0.000021534 -0.000380038 -0.000107430 8 1 -0.000232621 0.000039884 -0.000186066 9 6 -0.000658247 0.000774691 0.000702748 10 6 0.000761138 -0.000010199 0.000250276 11 1 0.000140713 -0.000151795 0.000134624 12 1 -0.000022755 0.000149194 0.000133013 13 6 0.003555511 -0.000423695 -0.000393855 14 1 -0.000002017 -0.000053901 -0.000027701 15 1 0.000049572 -0.000344496 0.000091601 16 1 0.000175804 0.000055326 0.000251303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555511 RMS 0.000802288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050036 Magnitude of corrector gradient = 0.0047499582 Magnitude of analytic gradient = 0.0055584130 Magnitude of difference = 0.0017189332 Angle between gradients (degrees)= 16.9771 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 -1.630977 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 1.341776 -1.297694 9 6 0 0.732135 -1.166329 0.270399 10 6 0 1.507708 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 2.156766 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 1.315451 3.305437 2.674116 0.000000 6 H 2.202563 1.076537 2.433436 3.052393 2.072390 7 H 3.481028 2.091796 4.192252 3.735988 1.073305 8 H 2.750778 2.090382 3.680536 2.518423 1.073583 9 C 1.561823 2.527831 2.170512 2.171497 3.372772 10 C 2.527666 3.067495 3.449387 2.709619 3.346812 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 3.347348 4.337604 3.681430 3.328424 14 H 3.025362 3.772803 3.921206 2.824003 3.906107 15 H 4.278792 4.185084 5.294839 4.407282 3.881399 16 H 3.536674 3.192543 4.394407 4.097596 3.275766 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 3.025962 4.278509 3.536272 0.000000 10 C 3.773327 4.184664 3.191792 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 3.907126 3.881433 3.275536 2.498267 1.315769 14 H 4.615693 4.807955 3.468694 2.202420 1.076496 15 H 4.808849 4.318404 3.620871 3.481216 2.092082 16 H 3.469999 3.621178 3.544127 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): 4.8418628 2.9435383 2.0738175 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 223.7647714019 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) = -231.688618275 A.U. after 9 cycles Convg = 0.2567D-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 0.000253543 0.000600604 -0.000604495 2 6 -0.000623693 -0.000835603 0.000141106 3 1 0.000180633 0.000126680 -0.000184134 4 1 0.000104060 0.000152654 -0.000093196 5 6 -0.002878088 -0.000029919 -0.000577823 6 1 0.000075898 -0.000102634 0.000008466 7 1 -0.000484106 0.000083261 0.000113838 8 1 -0.000403268 0.000009369 0.000084043 9 6 -0.000301025 0.000637396 0.000706820 10 6 0.000676800 -0.000472594 0.000069077 11 1 -0.000138900 0.000103183 0.000173980 12 1 -0.000136607 0.000136694 0.000025875 13 6 0.002817639 -0.000399836 0.000347306 14 1 -0.000041283 -0.000081771 -0.000026116 15 1 0.000477485 0.000071971 -0.000114375 16 1 0.000420913 0.000000545 -0.000070372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878088 RMS 0.000669568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021785 Magnitude of corrector gradient = 0.0049215315 Magnitude of analytic gradient = 0.0046389031 Magnitude of difference = 0.0012838980 Angle between gradients (degrees)= 15.0612 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 -1.631200 1.164961 -0.328135 6 1 0 -1.932047 -0.132862 1.260664 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206878 1.341981 -1.297885 9 6 0 0.731945 -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 -1.127192 1.353421 13 6 0 1.631856 1.163665 0.327931 14 1 0 1.932393 -0.134054 -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 1.073672 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561302 2.526924 2.168813 2.171699 3.373072 10 C 2.527117 3.066667 3.447895 2.709726 3.346902 11 H 2.169137 3.447990 2.421186 2.532212 4.336924 12 H 2.171340 2.709176 2.531478 3.055781 3.681716 13 C 3.372851 3.346630 4.336483 3.681680 3.328357 14 H 3.024587 3.771882 3.919587 2.823767 3.905864 15 H 4.278970 4.185081 5.294218 4.407888 3.881816 16 H 3.536767 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 3.024187 4.279086 3.536954 0.000000 10 C 3.771634 4.185214 3.192579 1.508040 0.000000 11 H 3.919461 5.294551 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 1.316031 14 H 4.614077 4.808261 3.469165 2.202241 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): 4.8404406 2.9443803 2.0741065 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 223.7651265460 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) = -231.688617476 A.U. after 9 cycles Convg = 0.2363D-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 0.000270541 0.000812889 -0.000795044 2 6 -0.000816651 0.000375917 -0.000523681 3 1 -0.000109434 -0.000098239 -0.000150552 4 1 0.000155428 0.000123593 0.000030550 5 6 -0.003026618 -0.001075359 0.000439763 6 1 -0.000011442 -0.000037016 0.000042973 7 1 -0.000314752 -0.000131019 0.000026654 8 1 -0.000313866 0.000020053 -0.000154130 9 6 -0.000185455 0.000769563 0.000658250 10 6 0.000736133 -0.000134134 0.000234826 11 1 0.000037398 -0.000046019 0.000162797 12 1 -0.000120641 0.000146572 0.000057948 13 6 0.003080046 -0.000539724 -0.000075079 14 1 -0.000015125 -0.000069757 -0.000023342 15 1 0.000301366 -0.000140125 -0.000012714 16 1 0.000333071 0.000022804 0.000080783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080046 RMS 0.000722389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016133 Magnitude of corrector gradient = 0.0046996612 Magnitude of analytic gradient = 0.0050048565 Magnitude of difference = 0.0012922479 Angle between gradients (degrees)= 14.8764 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000066266 Current lowest Hessian eigenvalue = 0.0000064532 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 = 7.81479 # 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 4.39780 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 7.50760 26 -0.06930 7.81479 -------------------------------------------------------------------------- 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 -1.631200 1.164961 -0.328135 6 1 0 -1.932047 -0.132862 1.260664 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206878 1.341981 -1.297885 9 6 0 0.731945 -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 -1.127192 1.353421 13 6 0 1.631856 1.163665 0.327931 14 1 0 1.932393 -0.134054 -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 1.073672 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561302 2.526924 2.168813 2.171699 3.373072 10 C 2.527117 3.066667 3.447895 2.709726 3.346902 11 H 2.169137 3.447990 2.421186 2.532212 4.336924 12 H 2.171340 2.709176 2.531478 3.055781 3.681716 13 C 3.372851 3.346630 4.336483 3.681680 3.328357 14 H 3.024587 3.771882 3.919587 2.823767 3.905864 15 H 4.278970 4.185081 5.294218 4.407888 3.881816 16 H 3.536767 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 3.024187 4.279086 3.536954 0.000000 10 C 3.771634 4.185214 3.192579 1.508040 0.000000 11 H 3.919461 5.294551 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 1.316031 14 H 4.614077 4.808261 3.469165 2.202241 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): 4.8404406 2.9443803 2.0741065 ********************************************************************** 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 0.242281 -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 0.242281 -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 -0.451326 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 0.387839 5 C -0.862710 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= -0.0007 YZZ= 0.4708 YYZ= -0.0001 XYZ= 0.4419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.4322 YYYY= -298.2144 ZZZZ= -91.4286 XXXY= 0.0636 XXXZ= -28.8829 YYYX= 0.0247 YYYZ= 0.0100 ZZZX= -12.1887 ZZZY= 0.0104 XXYY= -121.3196 XXZZ= -96.6845 YYZZ= -67.4699 XXYZ= 0.0080 YYXZ= -5.1143 ZZXY= 0.0134 N-N= 2.237651265460D+02 E-N=-9.858967541057D+02 KE= 2.312917368004D+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 0.000270541 0.000812889 -0.000795044 2 6 -0.000816651 0.000375917 -0.000523681 3 1 -0.000109434 -0.000098239 -0.000150552 4 1 0.000155428 0.000123593 0.000030550 5 6 -0.003026618 -0.001075359 0.000439763 6 1 -0.000011442 -0.000037016 0.000042973 7 1 -0.000314752 -0.000131019 0.000026654 8 1 -0.000313866 0.000020053 -0.000154130 9 6 -0.000185455 0.000769563 0.000658250 10 6 0.000736133 -0.000134134 0.000234826 11 1 0.000037398 -0.000046019 0.000162797 12 1 -0.000120641 0.000146572 0.000057948 13 6 0.003080046 -0.000539724 -0.000075079 14 1 -0.000015125 -0.000069757 -0.000023342 15 1 0.000301366 -0.000140125 -0.000012714 16 1 0.000333071 0.000022804 0.000080783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080046 RMS 0.000722389 This type of calculation cannot be archived. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 7 minutes 32.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 12:53:23 2012.