Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84714/Gau-28379.inp" -scrdir="/home/scan-user-1/run/84714/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5908662.cx1b/rwf -------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g -------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=50,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; -------- IRC once -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41266 -0.00004 -0.27755 H 1.80462 -0.00013 -1.27949 C 0.97712 -1.2061 0.25681 C 0.97711 1.20617 0.25667 H 0.82312 1.27835 1.31739 H 1.30073 2.12565 -0.19893 H 0.82272 -1.27814 1.31745 H 1.30056 -2.1257 -0.19866 C -1.41266 -0.00006 0.27755 H -1.80462 -0.00016 1.27949 C -0.97712 1.20616 -0.25667 C -0.9771 -1.20612 -0.25681 H -0.8227 -1.27815 -1.31745 H -1.30053 -2.12572 0.19866 H -0.82314 1.27834 -1.31739 H -1.30076 2.12563 0.19893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 1.412656 -0.000040 -0.277554 2 1 0 1.804620 -0.000134 -1.279486 3 6 0 0.977120 -1.206104 0.256811 4 6 0 0.977106 1.206167 0.256673 5 1 0 0.823119 1.278354 1.317385 6 1 0 1.300727 2.125645 -0.198929 7 1 0 0.822716 -1.278141 1.317452 8 1 0 1.300559 -2.125699 -0.198663 9 6 0 -1.412656 -0.000058 0.277554 10 1 0 -1.804622 -0.000158 1.279485 11 6 0 -0.977122 1.206155 -0.256673 12 6 0 -0.977104 -1.206116 -0.256811 13 1 0 -0.822699 -1.278151 -1.317452 14 1 0 -1.300529 -2.125716 0.198663 15 1 0 -0.823137 1.278344 -1.317385 16 1 0 -1.300755 2.125629 0.198930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389182 2.121162 0.000000 4 C 1.389258 2.121256 2.412271 0.000000 5 H 2.127364 3.056406 2.705747 1.074259 0.000000 6 H 2.130081 2.437303 3.378309 1.075985 1.801449 7 H 2.127349 3.056391 1.074239 2.705711 2.556495 8 H 2.130074 2.437269 1.075976 3.378355 3.756851 9 C 2.879329 3.574247 2.676940 2.677009 2.777458 10 H 3.574248 4.424360 3.199728 3.199902 2.922508 11 C 2.677010 3.199901 3.146700 2.020527 2.392434 12 C 2.676939 3.199726 2.020594 3.146699 3.448404 13 H 2.777007 2.921913 2.392246 3.448043 4.023282 14 H 3.479462 4.042892 2.456980 4.036388 4.165227 15 H 2.777460 2.922507 3.448405 2.392435 3.106794 16 H 3.479670 4.043258 4.036398 2.457111 2.545517 6 7 8 9 10 6 H 0.000000 7 H 3.756816 0.000000 8 H 4.251344 1.801470 0.000000 9 C 3.479669 2.777008 3.479464 0.000000 10 H 4.043258 2.921915 4.042894 1.075873 0.000000 11 C 2.457111 3.448045 4.036390 1.389258 2.121256 12 C 4.036396 2.392247 2.456982 1.389182 2.121162 13 H 4.164836 3.106463 2.545241 2.127349 3.056390 14 H 4.999868 2.545239 2.631260 2.130075 2.437270 15 H 2.545518 4.023284 4.165229 2.127363 3.056405 16 H 2.631730 4.164837 4.999870 2.130082 2.437304 11 12 13 14 15 11 C 0.000000 12 C 2.412271 0.000000 13 H 2.705712 1.074239 0.000000 14 H 3.378356 1.075976 1.801470 0.000000 15 H 1.074259 2.705747 2.556495 3.756851 0.000000 16 H 1.075986 3.378309 3.756816 4.251345 1.801450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909580 4.0331957 2.4714717 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570689501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322400 A.U. after 11 cycles NFock= 11 Conv=0.34D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03228 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57359 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09167 1.12132 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48838 1.61271 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77726 1.95836 2.00045 2.28258 2.30789 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303664 0.407700 0.438496 0.438387 -0.049720 -0.044495 2 H 0.407700 0.468731 -0.042388 -0.042375 0.002274 -0.002381 3 C 0.438496 -0.042388 5.373154 -0.112868 0.000555 0.003388 4 C 0.438387 -0.042375 -0.112868 5.373024 0.397075 0.387637 5 H -0.049720 0.002274 0.000555 0.397075 0.474396 -0.024082 6 H -0.044495 -0.002381 0.003388 0.387637 -0.024082 0.471811 7 H -0.049715 0.002274 0.397086 0.000556 0.001853 -0.000042 8 H -0.044493 -0.002379 0.387642 0.003387 -0.000042 -0.000062 9 C -0.052612 0.000009 -0.055776 -0.055769 -0.006379 0.001083 10 H 0.000009 0.000004 0.000216 0.000218 0.000396 -0.000016 11 C -0.055769 0.000218 -0.018468 0.093456 -0.020992 -0.010559 12 C -0.055777 0.000216 0.093249 -0.018468 0.000460 0.000187 13 H -0.006387 0.000397 -0.020998 0.000461 -0.000005 -0.000011 14 H 0.001084 -0.000016 -0.010556 0.000187 -0.000011 0.000000 15 H -0.006379 0.000396 0.000460 -0.020992 0.000958 -0.000563 16 H 0.001083 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 7 8 9 10 11 12 1 C -0.049715 -0.044493 -0.052612 0.000009 -0.055769 -0.055777 2 H 0.002274 -0.002379 0.000009 0.000004 0.000218 0.000216 3 C 0.397086 0.387642 -0.055776 0.000216 -0.018468 0.093249 4 C 0.000556 0.003387 -0.055769 0.000218 0.093456 -0.018468 5 H 0.001853 -0.000042 -0.006379 0.000396 -0.020992 0.000460 6 H -0.000042 -0.000062 0.001083 -0.000016 -0.010559 0.000187 7 H 0.474363 -0.024077 -0.006387 0.000397 0.000461 -0.020998 8 H -0.024077 0.471780 0.001084 -0.000016 0.000187 -0.010556 9 C -0.006387 0.001084 5.303664 0.407700 0.438387 0.438496 10 H 0.000397 -0.000016 0.407700 0.468731 -0.042374 -0.042388 11 C 0.000461 0.000187 0.438387 -0.042374 5.373024 -0.112868 12 C -0.020998 -0.010556 0.438496 -0.042388 -0.112868 5.373154 13 H 0.000959 -0.000563 -0.049715 0.002274 0.000556 0.397086 14 H -0.000563 -0.000292 -0.044493 -0.002379 0.003387 0.387642 15 H -0.000005 -0.000011 -0.049720 0.002274 0.397075 0.000555 16 H -0.000011 0.000000 -0.044495 -0.002381 0.387637 0.003388 13 14 15 16 1 C -0.006387 0.001084 -0.006379 0.001083 2 H 0.000397 -0.000016 0.000396 -0.000016 3 C -0.020998 -0.010556 0.000460 0.000187 4 C 0.000461 0.000187 -0.020992 -0.010559 5 H -0.000005 -0.000011 0.000958 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000291 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049715 -0.044493 -0.049720 -0.044495 10 H 0.002274 -0.002379 0.002274 -0.002381 11 C 0.000556 0.003387 0.397075 0.387637 12 C 0.397086 0.387642 0.000555 0.003388 13 H 0.474363 -0.024077 0.001853 -0.000042 14 H -0.024077 0.471780 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474396 -0.024082 16 H -0.000042 -0.000062 -0.024082 0.471811 Mulliken charges: 1 1 C -0.225077 2 H 0.207335 3 C -0.433379 4 C -0.433360 5 H 0.223825 6 H 0.218395 7 H 0.223848 8 H 0.218413 9 C -0.225078 10 H 0.207335 11 C -0.433360 12 C -0.433379 13 H 0.223848 14 H 0.218413 15 H 0.223825 16 H 0.218395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017742 3 C 0.008882 4 C 0.008860 9 C -0.017742 11 C 0.008860 12 C 0.008882 APT charges: 1 1 C -0.373703 2 H 0.467521 3 C -0.980186 4 C -0.980388 5 H 0.401610 6 H 0.531810 7 H 0.401534 8 H 0.531802 9 C -0.373704 10 H 0.467522 11 C -0.980389 12 C -0.980185 13 H 0.401534 14 H 0.531802 15 H 0.401611 16 H 0.531810 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093818 3 C -0.046849 4 C -0.046968 9 C 0.093818 11 C -0.046968 12 C -0.046850 Electronic spatial extent (au): = 569.9112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6425 ZZ= -36.8760 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3219 ZZ= 2.0884 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0025 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6961 YYYY= -308.2234 ZZZZ= -86.4894 XXXY= -0.0004 XXXZ= -13.2443 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5009 XXZZ= -73.4677 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= -4.0260 ZZXY= 0.0000 N-N= 2.317570689501D+02 E-N=-1.001855115169D+03 KE= 2.312269750881D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.870 0.000 69.190 -7.396 0.000 45.874 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 -0.000028395 -0.000003536 -0.000047367 2 1 -0.000013658 0.000003867 0.000011577 3 6 0.000003998 -0.000054054 0.000023213 4 6 -0.000036335 0.000055991 0.000014686 5 1 -0.000014466 -0.000014389 -0.000013361 6 1 0.000010368 0.000009872 0.000005294 7 1 0.000001897 0.000013474 -0.000000885 8 1 0.000021015 -0.000011053 0.000006185 9 6 0.000028241 -0.000003481 0.000047238 10 1 0.000013754 0.000003979 -0.000011394 11 6 0.000036116 0.000056046 -0.000014256 12 6 -0.000003789 -0.000054439 -0.000023338 13 1 -0.000001872 0.000013483 0.000000885 14 1 -0.000021218 -0.000010929 -0.000006212 15 1 0.000014580 -0.000014327 0.000013271 16 1 -0.000010237 0.000009498 -0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056046 RMS 0.000023418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412656 -0.006979 -0.277554 2 1 0 1.804628 -0.003013 -1.279483 3 6 0 0.999894 -1.202623 0.260034 4 6 0 0.954331 1.209650 0.253452 5 1 0 0.833658 1.280755 1.320182 6 1 0 1.300813 2.124531 -0.196765 7 1 0 0.812173 -1.275740 1.314644 8 1 0 1.300470 -2.126811 -0.200828 9 6 0 -1.412656 -0.006997 0.277554 10 1 0 -1.804630 -0.003037 1.279482 11 6 0 -0.954347 1.209639 -0.253452 12 6 0 -0.999878 -1.202636 -0.260034 13 1 0 -0.812156 -1.275750 -1.314644 14 1 0 -1.300440 -2.126828 0.200828 15 1 0 -0.833676 1.280745 -1.320182 16 1 0 -1.300840 2.124515 0.196766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.374386 2.111107 0.000000 4 C 1.404357 2.131536 2.412713 0.000000 5 H 2.132196 3.057630 2.705312 1.075886 0.000000 6 H 2.135971 2.439786 3.371821 1.076918 1.797587 7 H 2.122600 3.055209 1.073680 2.706197 2.556591 8 H 2.124185 2.434788 1.075576 3.384990 3.760704 9 C 2.879329 3.574255 2.692625 2.661474 2.791291 10 H 3.574256 4.424369 3.216153 3.183585 2.934338 11 C 2.661474 3.183584 3.146702 1.974843 2.382927 12 C 2.692624 3.216151 2.066292 3.146701 3.467876 13 H 2.763173 2.910095 2.401767 3.428792 4.023273 14 H 3.476133 4.042692 2.479758 4.027264 4.173601 15 H 2.791293 2.934337 3.467878 2.382928 3.122743 16 H 3.483004 4.043466 4.045644 2.434335 2.555401 6 7 8 9 10 6 H 0.000000 7 H 3.752995 0.000000 8 H 4.251345 1.805385 0.000000 9 C 3.483002 2.763174 3.476135 0.000000 10 H 4.043467 2.910097 4.042695 1.075881 0.000000 11 C 2.434335 3.428794 4.027266 1.404357 2.131537 12 C 4.045642 2.401767 2.479760 1.374386 2.111107 13 H 4.156465 3.090567 2.535366 2.122600 3.055208 14 H 4.999865 2.535364 2.631741 2.124185 2.434788 15 H 2.555402 4.023275 4.173604 2.132196 3.057630 16 H 2.631248 4.156466 4.999868 2.135972 2.439786 11 12 13 14 15 11 C 0.000000 12 C 2.412713 0.000000 13 H 2.706197 1.073680 0.000000 14 H 3.384991 1.075576 1.805385 0.000000 15 H 1.075886 2.705312 2.556591 3.760704 0.000000 16 H 1.076918 3.371821 3.752996 4.251346 1.797588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908586 4.0323620 2.4711401 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7558190459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620550281 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000032089 -0.003553999 -0.000399269 2 1 0.000036634 -0.000129382 0.000026568 3 6 0.012548269 0.001169004 0.002217770 4 6 -0.012711845 0.002392228 -0.001529808 5 1 0.000384656 0.000052992 -0.000266387 6 1 0.000005377 -0.000183352 0.000170740 7 1 -0.000490349 0.000173664 -0.000498389 8 1 0.000080580 0.000079003 -0.000004200 9 6 -0.000032207 -0.003553937 0.000399147 10 1 -0.000036535 -0.000129270 -0.000026384 11 6 0.012711593 0.002392446 0.001530222 12 6 -0.012548068 0.001168463 -0.002217896 13 1 0.000490373 0.000173683 0.000498389 14 1 -0.000080779 0.000079129 0.000004173 15 1 -0.000384549 0.000053050 0.000266300 16 1 -0.000005237 -0.000183722 -0.000170976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711845 RMS 0.003802518 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006219 at pt 1 Maximum DWI gradient std dev = 0.061271973 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412554 -0.013619 -0.277935 2 1 0 1.805840 -0.005694 -1.279287 3 6 0 1.022656 -1.199808 0.263353 4 6 0 0.931412 1.213484 0.250123 5 1 0 0.842013 1.282730 1.321644 6 1 0 1.301361 2.123407 -0.194070 7 1 0 0.801020 -1.272974 1.310964 8 1 0 1.302537 -2.127861 -0.201961 9 6 0 -1.412554 -0.013637 0.277935 10 1 0 -1.805840 -0.005717 1.279287 11 6 0 -0.931428 1.213473 -0.250123 12 6 0 -1.022640 -1.199821 -0.263353 13 1 0 -0.801003 -1.272984 -1.310964 14 1 0 -1.302509 -2.127878 0.201960 15 1 0 -0.842030 1.282720 -1.321644 16 1 0 -1.301388 2.123391 0.194070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.360904 2.102148 0.000000 4 C 1.419903 2.142455 2.415053 0.000000 5 H 2.136514 3.058404 2.704738 1.077472 0.000000 6 H 2.141560 2.442389 3.366106 1.078021 1.793078 7 H 2.117676 3.053696 1.073296 2.706448 2.556055 8 H 2.118466 2.432600 1.075236 3.392153 3.763719 9 C 2.879276 3.575341 2.708775 2.645898 2.802315 10 H 3.575341 4.426119 3.233940 3.168308 2.944998 11 C 2.645898 3.168309 3.147384 1.928838 2.370726 12 C 2.708775 3.233939 2.112027 3.147383 3.486002 13 H 2.748269 2.898733 2.410303 3.408926 4.020174 14 H 3.474472 4.044699 2.504291 4.019629 4.181496 15 H 2.802315 2.944999 3.486003 2.370726 3.134162 16 H 3.486414 4.044582 4.055815 2.411735 2.563650 6 7 8 9 10 6 H 0.000000 7 H 3.748449 0.000000 8 H 4.251276 1.808671 0.000000 9 C 3.486413 2.748270 3.474473 0.000000 10 H 4.044582 2.898735 4.044700 1.075845 0.000000 11 C 2.411735 3.408927 4.019631 1.419903 2.142455 12 C 4.055814 2.410304 2.504291 1.360904 2.102148 13 H 4.147633 3.072618 2.526971 2.117676 3.053696 14 H 5.001040 2.526971 2.636174 2.118466 2.432600 15 H 2.563650 4.020175 4.181497 2.136514 3.058404 16 H 2.631531 4.147633 5.001041 2.141560 2.442389 11 12 13 14 15 11 C 0.000000 12 C 2.415053 0.000000 13 H 2.706448 1.073296 0.000000 14 H 3.392153 1.075236 1.808671 0.000000 15 H 1.077471 2.704738 2.556055 3.763720 0.000000 16 H 1.078021 3.366107 3.748449 4.251276 1.793078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886753 4.0301824 2.4695201 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7394751371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623968028 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000059801 -0.005374982 -0.000892893 2 1 0.000159683 -0.000220133 0.000040242 3 6 0.022627943 0.001430790 0.004372895 4 6 -0.022929205 0.004036196 -0.003109692 5 1 0.000502086 0.000101856 -0.000529914 6 1 -0.000127539 -0.000400297 0.000301948 7 1 -0.000780231 0.000293619 -0.001015454 8 1 0.000354857 0.000133024 0.000058878 9 6 -0.000059722 -0.005375009 0.000892886 10 1 -0.000159669 -0.000220139 -0.000040240 11 6 0.022929199 0.004036430 0.003109751 12 6 -0.022627998 0.001430505 -0.004372930 13 1 0.000780216 0.000293621 0.001015460 14 1 -0.000354886 0.000132973 -0.000058860 15 1 -0.000502069 0.000101847 0.000529880 16 1 0.000127533 -0.000400303 -0.000301957 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929205 RMS 0.006823232 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022411 at pt 49 Maximum DWI gradient std dev = 0.047824661 at pt 27 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 0.62851 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412485 -0.019249 -0.278681 2 1 0 1.808366 -0.007877 -1.278916 3 6 0 1.045591 -1.197945 0.267041 4 6 0 0.908291 1.217259 0.246493 5 1 0 0.847123 1.284377 1.321239 6 1 0 1.300291 2.121927 -0.191671 7 1 0 0.790732 -1.270256 1.306408 8 1 0 1.308278 -2.128649 -0.201839 9 6 0 -1.412485 -0.019267 0.278681 10 1 0 -1.808366 -0.007901 1.278916 11 6 0 -0.908307 1.217247 -0.246493 12 6 0 -1.045575 -1.197958 -0.267041 13 1 0 -0.790715 -1.270266 -1.306408 14 1 0 -1.308250 -2.128666 0.201839 15 1 0 -0.847140 1.284367 -1.321239 16 1 0 -1.300318 2.121910 0.191672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.349721 2.094772 0.000000 4 C 1.434912 2.153593 2.419190 0.000000 5 H 2.139818 3.058548 2.704190 1.078576 0.000000 6 H 2.145878 2.444648 3.361077 1.078924 1.787666 7 H 2.112843 3.051734 1.072598 2.706468 2.555299 8 H 2.113370 2.430608 1.074739 3.399425 3.765791 9 C 2.879428 3.577725 2.726087 2.629835 2.809313 10 H 3.577725 4.429813 3.253485 3.153908 2.953539 11 C 2.629836 3.153908 3.148744 1.882303 2.354533 12 C 2.726087 3.253484 2.158291 3.148743 3.502417 13 H 2.734110 2.889568 2.419296 3.389086 4.014131 14 H 3.476052 4.050145 2.532007 4.013759 4.188980 15 H 2.809314 2.953539 3.502418 2.354533 3.138983 16 H 3.487850 4.045063 4.065761 2.387332 2.566883 6 7 8 9 10 6 H 0.000000 7 H 3.743100 0.000000 8 H 4.250595 1.810939 0.000000 9 C 3.487849 2.734110 3.476053 0.000000 10 H 4.045063 2.889569 4.050145 1.075788 0.000000 11 C 2.387332 3.389087 4.013760 1.434912 2.153593 12 C 4.065760 2.419296 2.532008 1.349721 2.094772 13 H 4.137864 3.054142 2.522433 2.112843 3.051734 14 H 5.002687 2.522433 2.647485 2.113370 2.430608 15 H 2.566883 4.014132 4.188981 2.139818 3.058548 16 H 2.628711 4.137865 5.002687 2.145878 2.444648 11 12 13 14 15 11 C 0.000000 12 C 2.419190 0.000000 13 H 2.706468 1.072598 0.000000 14 H 3.399425 1.074739 1.810939 0.000000 15 H 1.078576 2.704190 2.555299 3.765791 0.000000 16 H 1.078924 3.361077 3.743100 4.250596 1.787666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849074 4.0262058 2.4665592 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7133686008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724613. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628962245 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000076162 -0.005660456 -0.001307310 2 1 0.000308839 -0.000209319 0.000060385 3 6 0.029143879 0.001257955 0.005801369 4 6 -0.029366072 0.004573087 -0.004648158 5 1 0.000330802 0.000128931 -0.000519853 6 1 -0.000329766 -0.000406809 0.000310571 7 1 -0.000852105 0.000314351 -0.001135394 8 1 0.000908192 0.000002328 0.000154343 9 6 0.000076235 -0.005660477 0.001307309 10 1 -0.000308830 -0.000209324 -0.000060379 11 6 0.029366049 0.004573420 0.004648160 12 6 -0.029143947 0.001257511 -0.005801366 13 1 0.000852099 0.000314359 0.001135386 14 1 -0.000908193 0.000002337 -0.000154353 15 1 -0.000330797 0.000128919 0.000519864 16 1 0.000329778 -0.000406812 -0.000310574 ------------------------------------------------------------------- Cartesian Forces: Max 0.029366072 RMS 0.008725249 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038727 at pt 36 Maximum DWI gradient std dev = 0.035389185 at pt 28 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.94271 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412332 -0.023720 -0.279677 2 1 0 1.811818 -0.009285 -1.278379 3 6 0 1.068717 -1.196862 0.271100 4 6 0 0.885166 1.220650 0.242528 5 1 0 0.849088 1.285663 1.319590 6 1 0 1.296964 2.120363 -0.189748 7 1 0 0.782264 -1.267851 1.301637 8 1 0 1.318574 -2.129417 -0.200218 9 6 0 -1.412332 -0.023738 0.279677 10 1 0 -1.811818 -0.009308 1.278379 11 6 0 -0.885182 1.220639 -0.242528 12 6 0 -1.068701 -1.196876 -0.271100 13 1 0 -0.782247 -1.267860 -1.301637 14 1 0 -1.318546 -2.129434 0.200217 15 1 0 -0.849105 1.285653 -1.319590 16 1 0 -1.296992 2.120346 0.189748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.340779 2.088881 0.000000 4 C 1.448813 2.164389 2.424639 0.000000 5 H 2.142285 3.058297 2.703794 1.079625 0.000000 6 H 2.149067 2.446547 3.356853 1.079779 1.781970 7 H 2.108412 3.049664 1.071962 2.706462 2.554451 8 H 2.109280 2.429132 1.074349 3.406878 3.767360 9 C 2.879515 3.580906 2.744431 2.613117 2.812467 10 H 3.580906 4.434833 3.274504 3.139985 2.959572 11 C 2.613117 3.139985 3.150532 1.835596 2.334980 12 C 2.744430 3.274504 2.205117 3.150531 3.517273 13 H 2.721850 2.883353 2.429940 3.370074 4.006565 14 H 3.481670 4.059613 2.563931 4.010137 4.196965 15 H 2.812468 2.959572 3.517274 2.334980 3.138332 16 H 3.486806 4.044184 4.075178 2.360943 2.564936 6 7 8 9 10 6 H 0.000000 7 H 3.737531 0.000000 8 H 4.249848 1.812593 0.000000 9 C 3.486806 2.721850 3.481671 0.000000 10 H 4.044184 2.883354 4.059614 1.075734 0.000000 11 C 2.360943 3.370074 4.010138 1.448813 2.164389 12 C 4.075177 2.429940 2.563931 1.340779 2.088881 13 H 4.127890 3.037224 2.523659 2.108412 3.049664 14 H 5.005371 2.523659 2.667349 2.109280 2.429132 15 H 2.564936 4.006566 4.196966 2.142285 3.058297 16 H 2.621570 4.127890 5.005372 2.149067 2.446546 11 12 13 14 15 11 C 0.000000 12 C 2.424639 0.000000 13 H 2.706462 1.071962 0.000000 14 H 3.406878 1.074349 1.812593 0.000000 15 H 1.079625 2.703794 2.554451 3.767360 0.000000 16 H 1.079779 3.356853 3.737531 4.249848 1.781970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803739 4.0201291 2.4625018 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6789114582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634831514 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000287327 -0.004811549 -0.001675909 2 1 0.000455679 -0.000114785 0.000085150 3 6 0.032313016 0.000708132 0.006687407 4 6 -0.031990923 0.004302684 -0.005649783 5 1 -0.000027538 0.000115737 -0.000538890 6 1 -0.000594142 -0.000346573 0.000248806 7 1 -0.000700239 0.000261129 -0.001107375 8 1 0.001615744 -0.000114715 0.000309873 9 6 0.000287390 -0.004811568 0.001675911 10 1 -0.000455676 -0.000114793 -0.000085147 11 6 0.031990915 0.004303051 0.005649785 12 6 -0.032313066 0.000707679 -0.006687420 13 1 0.000700228 0.000261135 0.001107377 14 1 -0.001615743 -0.000114737 -0.000309873 15 1 0.000027540 0.000115733 0.000538894 16 1 0.000594144 -0.000346561 -0.000248805 ------------------------------------------------------------------- Cartesian Forces: Max 0.032313066 RMS 0.009563000 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000039731 at pt 47 Maximum DWI gradient std dev = 0.028465528 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25690 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412052 -0.027029 -0.280889 2 1 0 1.816273 -0.009689 -1.277605 3 6 0 1.092090 -1.196443 0.275497 4 6 0 0.862387 1.223525 0.238290 5 1 0 0.847678 1.286563 1.316854 6 1 0 1.291213 2.118891 -0.188372 7 1 0 0.776164 -1.265997 1.296936 8 1 0 1.334442 -2.130111 -0.196886 9 6 0 -1.412051 -0.027047 0.280889 10 1 0 -1.816273 -0.009713 1.277605 11 6 0 -0.862403 1.223514 -0.238290 12 6 0 -1.092074 -1.196457 -0.275497 13 1 0 -0.776148 -1.266007 -1.296936 14 1 0 -1.334414 -2.130128 0.196885 15 1 0 -0.847695 1.286552 -1.316854 16 1 0 -1.291240 2.118874 0.188373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.333968 2.084454 0.000000 4 C 1.461356 2.174546 2.431130 0.000000 5 H 2.144020 3.057721 2.703605 1.080505 0.000000 6 H 2.151309 2.448054 3.353545 1.080561 1.776288 7 H 2.104502 3.047687 1.071440 2.706637 2.553639 8 H 2.106189 2.428230 1.074065 3.414540 3.768555 9 C 2.879436 3.584869 2.763737 2.595923 2.811614 10 H 3.584869 4.441226 3.297139 3.126703 2.962855 11 C 2.595923 3.126703 3.152810 1.789421 2.312320 12 C 2.763736 3.297138 2.252591 3.152809 3.530383 13 H 2.712127 2.880860 2.442887 3.352533 3.998040 14 H 3.492044 4.073968 2.601129 4.009319 4.205905 15 H 2.811614 2.962855 3.530384 2.312320 3.132205 16 H 3.483231 4.041845 4.084015 2.332864 2.557574 6 7 8 9 10 6 H 0.000000 7 H 3.732142 0.000000 8 H 4.249230 1.813800 0.000000 9 C 3.483230 2.712128 3.492044 0.000000 10 H 4.041845 2.880860 4.073968 1.075703 0.000000 11 C 2.332864 3.352534 4.009319 1.461356 2.174546 12 C 4.084015 2.442887 2.601129 1.333968 2.084454 13 H 4.118304 3.022887 2.532070 2.104502 3.047687 14 H 5.009641 2.532070 2.697749 2.106189 2.428230 15 H 2.557574 3.998040 4.205905 2.144020 3.057721 16 H 2.609790 4.118304 5.009642 2.151309 2.448054 11 12 13 14 15 11 C 0.000000 12 C 2.431129 0.000000 13 H 2.706637 1.071440 0.000000 14 H 3.414540 1.074065 1.813800 0.000000 15 H 1.080505 2.703605 2.553639 3.768555 0.000000 16 H 1.080561 3.353545 3.732142 4.249230 1.776288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755612 4.0112161 2.4572624 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6335803027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000121 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640986930 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000517637 -0.003498394 -0.001880130 2 1 0.000570885 0.000032795 0.000119948 3 6 0.032972236 0.000237443 0.007039152 4 6 -0.031372222 0.003460014 -0.006057994 5 1 -0.000396253 0.000074353 -0.000498089 6 1 -0.000833375 -0.000249111 0.000155866 7 1 -0.000400232 0.000143863 -0.000988098 8 1 0.002344779 -0.000200898 0.000479979 9 6 0.000517680 -0.003498404 0.001880133 10 1 -0.000570884 0.000032786 -0.000119946 11 6 0.031372211 0.003460385 0.006057999 12 6 -0.032972278 0.000236979 -0.007039156 13 1 0.000400227 0.000143866 0.000988093 14 1 -0.002344776 -0.000200924 -0.000479981 15 1 0.000396256 0.000074353 0.000498092 16 1 0.000833382 -0.000249104 -0.000155868 ------------------------------------------------------------------- Cartesian Forces: Max 0.032972278 RMS 0.009561565 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033020 at pt 35 Maximum DWI gradient std dev = 0.022819190 at pt 29 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57108 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411634 -0.029286 -0.282256 2 1 0 1.821731 -0.008864 -1.276514 3 6 0 1.115853 -1.196472 0.280175 4 6 0 0.840458 1.225770 0.233940 5 1 0 0.843305 1.286977 1.313425 6 1 0 1.283230 2.117610 -0.187510 7 1 0 0.772901 -1.265001 1.292475 8 1 0 1.356733 -2.130582 -0.191741 9 6 0 -1.411634 -0.029304 0.282256 10 1 0 -1.821732 -0.008888 1.276514 11 6 0 -0.840474 1.225760 -0.233940 12 6 0 -1.115838 -1.196486 -0.280175 13 1 0 -0.772884 -1.265010 -1.292475 14 1 0 -1.356705 -2.130599 0.191741 15 1 0 -0.843322 1.286967 -1.313425 16 1 0 -1.283258 2.117593 0.187510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.328962 2.081335 0.000000 4 C 1.472368 2.183733 2.438286 0.000000 5 H 2.145168 3.056846 2.703592 1.081223 0.000000 6 H 2.152818 2.449041 3.351102 1.081223 1.770957 7 H 2.101130 3.045920 1.071011 2.707213 2.553035 8 H 2.103961 2.427889 1.073913 3.422403 3.769462 9 C 2.879152 3.589545 2.783968 2.578656 2.807250 10 H 3.589545 4.448907 3.321514 3.114257 2.963621 11 C 2.578656 3.114257 3.155747 1.744834 2.287618 12 C 2.783968 3.321513 2.300964 3.155746 3.541947 13 H 2.705490 2.882739 2.458710 3.337185 3.989413 14 H 3.507690 4.093896 2.644609 4.011798 4.216402 15 H 2.807251 2.963621 3.541948 2.287618 3.121706 16 H 3.477386 4.038087 4.092352 2.303839 2.545560 6 7 8 9 10 6 H 0.000000 7 H 3.727310 0.000000 8 H 4.248829 1.814659 0.000000 9 C 3.477385 2.705491 3.507691 0.000000 10 H 4.038086 2.882740 4.093897 1.075707 0.000000 11 C 2.303839 3.337186 4.011799 1.472368 2.183733 12 C 4.092352 2.458710 2.644609 1.328962 2.081335 13 H 4.109826 3.011879 2.548744 2.101130 3.045920 14 H 5.016011 2.548744 2.740401 2.103961 2.427889 15 H 2.545560 3.989414 4.216403 2.145168 3.056846 16 H 2.593742 4.109826 5.016011 2.152818 2.449041 11 12 13 14 15 11 C 0.000000 12 C 2.438286 0.000000 13 H 2.707213 1.071011 0.000000 14 H 3.422403 1.073913 1.814659 0.000000 15 H 1.081223 2.703592 2.553035 3.769462 0.000000 16 H 1.081223 3.351102 3.727310 4.248829 1.770957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711352 3.9982380 2.4506394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5719843610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000020 0.000000 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646996891 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.000664736 -0.002196786 -0.001893857 2 1 0.000642381 0.000190495 0.000164931 3 6 0.032012785 0.000031932 0.006891474 4 6 -0.028249426 0.002313037 -0.005822019 5 1 -0.000653912 0.000018774 -0.000402939 6 1 -0.000952821 -0.000132216 0.000066327 7 1 -0.000052754 -0.000008417 -0.000795725 8 1 0.002968516 -0.000216747 0.000631407 9 6 0.000664763 -0.002196793 0.001893860 10 1 -0.000642384 0.000190486 -0.000164929 11 6 0.028249430 0.002313372 0.005822023 12 6 -0.032012816 0.000031487 -0.006891484 13 1 0.000052749 -0.000008418 0.000795727 14 1 -0.002968513 -0.000216784 -0.000631408 15 1 0.000653914 0.000018780 0.000402940 16 1 0.000952822 -0.000132203 -0.000066327 ------------------------------------------------------------------- Cartesian Forces: Max 0.032012816 RMS 0.008968311 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= -0.0013151763 Current lowest Hessian eigenvalue = 0.0009963126 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025335 at pt 35 Maximum DWI gradient std dev = 0.018403032 at pt 39 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88525 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411142 -0.030649 -0.283704 2 1 0 1.828185 -0.006666 -1.275023 3 6 0 1.140279 -1.196708 0.285070 4 6 0 0.820054 1.227300 0.229726 5 1 0 0.836741 1.286799 1.309744 6 1 0 1.273766 2.116547 -0.186985 7 1 0 0.772816 -1.265140 1.288405 8 1 0 1.386038 -2.130557 -0.184821 9 6 0 -1.411142 -0.030667 0.283704 10 1 0 -1.828185 -0.006689 1.275023 11 6 0 -0.820070 1.227289 -0.229726 12 6 0 -1.140263 -1.196723 -0.285070 13 1 0 -0.772800 -1.265149 -1.288405 14 1 0 -1.386010 -2.130575 0.184820 15 1 0 -0.836758 1.286789 -1.309744 16 1 0 -1.273793 2.116530 0.186986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.325355 2.079255 0.000000 4 C 1.481698 2.191635 2.445695 0.000000 5 H 2.145853 3.055656 2.703683 1.081785 0.000000 6 H 2.153758 2.449334 3.349375 1.081786 1.766259 7 H 2.098322 3.044457 1.070698 2.708374 2.552829 8 H 2.102385 2.427952 1.073903 3.430363 3.770116 9 C 2.878756 3.594919 2.805246 2.561958 2.800260 10 H 3.594919 4.457776 3.347825 3.102990 2.962457 11 C 2.561959 3.102990 3.159707 1.703263 2.262418 12 C 2.805245 3.347824 2.350730 3.159706 3.552444 13 H 2.702410 2.889477 2.477978 3.324787 3.981638 14 H 3.528919 4.119852 2.695236 4.017967 4.229010 15 H 2.800260 2.962457 3.552445 2.262418 3.108427 16 H 3.469986 4.033323 4.100599 2.275248 2.530493 6 7 8 9 10 6 H 0.000000 7 H 3.723376 0.000000 8 H 4.248588 1.815319 0.000000 9 C 3.469986 2.702410 3.528919 0.000000 10 H 4.033323 2.889478 4.119853 1.075738 0.000000 11 C 2.275248 3.324788 4.017968 1.481698 2.191635 12 C 4.100599 2.477978 2.695236 1.325355 2.079255 13 H 4.103343 3.004809 2.574376 2.098322 3.044457 14 H 5.025006 2.574376 2.796585 2.102385 2.427952 15 H 2.530493 3.981639 4.229011 2.145853 3.055656 16 H 2.574861 4.103344 5.025007 2.153758 2.449334 11 12 13 14 15 11 C 0.000000 12 C 2.445694 0.000000 13 H 2.708374 1.070698 0.000000 14 H 3.430363 1.073903 1.815319 0.000000 15 H 1.081785 2.703683 2.552829 3.770116 0.000000 16 H 1.081786 3.349375 3.723376 4.248588 1.766259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5678027 3.9793636 2.4422206 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4811377372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652572220 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.000608362 -0.001134845 -0.001743730 2 1 0.000669363 0.000325245 0.000211920 3 6 0.030095680 0.000062653 0.006368698 4 6 -0.023376559 0.001126363 -0.005007537 5 1 -0.000742569 -0.000043989 -0.000262519 6 1 -0.000922260 -0.000037133 0.000013690 7 1 0.000282422 -0.000162103 -0.000585379 8 1 0.003400063 -0.000136098 0.000747420 9 6 0.000608376 -0.001134851 0.001743732 10 1 -0.000669366 0.000325235 -0.000211918 11 6 0.023376569 0.001126643 0.005007542 12 6 -0.030095711 0.000062235 -0.006368700 13 1 -0.000282421 -0.000162108 0.000585375 14 1 -0.003400061 -0.000136140 -0.000747422 15 1 0.000742573 -0.000043983 0.000262520 16 1 0.000922264 -0.000037124 -0.000013692 ------------------------------------------------------------------- Cartesian Forces: Max 0.030095711 RMS 0.008006459 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018828 at pt 35 Maximum DWI gradient std dev = 0.015940222 at pt 59 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19937 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410751 -0.031280 -0.285155 2 1 0 1.835591 -0.003049 -1.273093 3 6 0 1.165689 -1.196933 0.290117 4 6 0 0.802021 1.228055 0.225979 5 1 0 0.829140 1.285871 1.306327 6 1 0 1.263926 2.115641 -0.186482 7 1 0 0.776242 -1.266617 1.284833 8 1 0 1.422602 -2.129648 -0.176306 9 6 0 -1.410751 -0.031298 0.285155 10 1 0 -1.835591 -0.003073 1.273093 11 6 0 -0.802037 1.228045 -0.225979 12 6 0 -1.165673 -1.196947 -0.290117 13 1 0 -0.776225 -1.266627 -1.284833 14 1 0 -1.422574 -2.129666 0.176306 15 1 0 -0.829157 1.285860 -1.306327 16 1 0 -1.263953 2.115625 0.186482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075782 0.000000 3 C 1.322777 2.077921 0.000000 4 C 1.489207 2.197977 2.452944 0.000000 5 H 2.146153 3.054122 2.703749 1.082233 0.000000 6 H 2.154197 2.448749 3.348125 1.082260 1.762394 7 H 2.096073 3.043322 1.070506 2.710208 2.553127 8 H 2.101222 2.428152 1.074017 3.438186 3.770433 9 C 2.878564 3.601065 2.827856 2.546730 2.791924 10 H 3.601065 4.467733 3.376274 3.093400 2.960282 11 C 2.546731 3.093400 3.165252 1.666514 2.238759 12 C 2.827855 3.376273 2.402482 3.165251 3.562625 13 H 2.703388 2.901440 2.501271 3.316151 3.975745 14 H 3.555827 4.151975 2.753552 4.028100 4.244179 15 H 2.791924 2.960283 3.562626 2.238760 3.094496 16 H 3.462035 4.028190 4.109372 2.248909 2.514674 6 7 8 9 10 6 H 0.000000 7 H 3.720520 0.000000 8 H 4.248265 1.815910 0.000000 9 C 3.462035 2.703388 3.555827 0.000000 10 H 4.028190 2.901440 4.151976 1.075782 0.000000 11 C 2.248909 3.316151 4.028100 1.489207 2.197977 12 C 4.109371 2.501271 2.753552 1.322777 2.077921 13 H 4.099796 3.002222 2.609306 2.096073 3.043322 14 H 5.037016 2.609306 2.866943 2.101222 2.428152 15 H 2.514674 3.975746 4.244180 2.146153 3.054122 16 H 2.555245 4.099797 5.037016 2.154197 2.448749 11 12 13 14 15 11 C 0.000000 12 C 2.452944 0.000000 13 H 2.710208 1.070506 0.000000 14 H 3.438186 1.074017 1.815910 0.000000 15 H 1.082233 2.703749 2.553127 3.770433 0.000000 16 H 1.082260 3.348125 3.720520 4.248265 1.762394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661914 3.9522968 2.4313913 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3384514625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724655. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657548408 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 -0.000255924 -0.000382355 -0.001477589 2 1 0.000657947 0.000417125 0.000248106 3 6 0.027658796 0.000224140 0.005594002 4 6 -0.017610299 0.000088813 -0.003784178 5 1 -0.000682618 -0.000108241 -0.000117972 6 1 -0.000756977 0.000018241 0.000007162 7 1 0.000572333 -0.000291370 -0.000389150 8 1 0.003593868 0.000033761 0.000819203 9 6 0.000255929 -0.000382363 0.001477591 10 1 -0.000657952 0.000417116 -0.000248104 11 6 0.017610323 0.000089021 0.003784182 12 6 -0.027658821 0.000223757 -0.005594010 13 1 -0.000572334 -0.000291379 0.000389153 14 1 -0.003593868 0.000033716 -0.000819205 15 1 0.000682622 -0.000108234 0.000117972 16 1 0.000756976 0.000018252 -0.000007163 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658821 RMS 0.006889255 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013360 at pt 35 Maximum DWI gradient std dev = 0.015178689 at pt 59 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51338 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410789 -0.031332 -0.286520 2 1 0 1.843881 0.001904 -1.270759 3 6 0 1.192265 -1.196970 0.295214 4 6 0 0.787280 1.228015 0.223052 5 1 0 0.821657 1.284018 1.303617 6 1 0 1.255032 2.114781 -0.185603 7 1 0 0.783484 -1.269516 1.281840 8 1 0 1.466006 -2.127432 -0.166568 9 6 0 -1.410789 -0.031350 0.286520 10 1 0 -1.843882 0.001880 1.270759 11 6 0 -0.787296 1.228005 -0.223052 12 6 0 -1.192250 -1.196985 -0.295214 13 1 0 -0.783468 -1.269526 -1.281840 14 1 0 -1.465978 -2.127451 0.166568 15 1 0 -0.821674 1.284007 -1.303617 16 1 0 -1.255059 2.114765 0.185604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.320938 2.077059 0.000000 4 C 1.494785 2.202549 2.459628 0.000000 5 H 2.146103 3.052240 2.703613 1.082561 0.000000 6 H 2.154123 2.447152 3.347061 1.082656 1.759477 7 H 2.094365 3.042484 1.070419 2.712694 2.553912 8 H 2.100255 2.428188 1.074215 3.445504 3.770228 9 C 2.879180 3.608199 2.852128 2.534075 2.783611 10 H 3.608199 4.478717 3.406922 3.086115 2.958048 11 C 2.534075 3.086115 3.172974 1.636551 2.218690 12 C 2.852127 3.406921 2.456525 3.172974 3.573157 13 H 2.708975 2.918839 2.529009 3.312048 3.972606 14 H 3.588146 4.189896 2.819326 4.042216 4.261956 15 H 2.783611 2.958049 3.573158 2.218690 3.081916 16 H 3.454762 4.023506 4.119344 2.226854 2.500569 6 7 8 9 10 6 H 0.000000 7 H 3.718765 0.000000 8 H 4.247498 1.816519 0.000000 9 C 3.454762 2.708976 3.588146 0.000000 10 H 4.023506 2.918840 4.189897 1.075825 0.000000 11 C 2.226854 3.312048 4.042217 1.494785 2.202549 12 C 4.119344 2.529009 2.819326 1.320938 2.077059 13 H 4.100091 3.004629 2.653293 2.094365 3.042484 14 H 5.052172 2.653293 2.950848 2.100255 2.428188 15 H 2.500569 3.972606 4.261957 2.146103 3.052240 16 H 2.537391 4.100092 5.052173 2.154123 2.447152 11 12 13 14 15 11 C 0.000000 12 C 2.459628 0.000000 13 H 2.712694 1.070419 0.000000 14 H 3.445504 1.074215 1.816519 0.000000 15 H 1.082561 2.703613 2.553912 3.770228 0.000000 16 H 1.082656 3.347061 3.718765 4.247498 1.759477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668305 3.9149185 2.4175074 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1164465660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000064 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661880147 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000410352 0.000075063 -0.001146574 2 1 0.000618006 0.000458548 0.000262640 3 6 0.024998346 0.000397665 0.004676086 4 6 -0.012008792 -0.000677677 -0.002460246 5 1 -0.000529094 -0.000166674 0.000019840 6 1 -0.000521610 0.000031957 0.000040765 7 1 0.000798592 -0.000377849 -0.000216546 8 1 0.003540122 0.000259105 0.000843628 9 6 -0.000410351 0.000075046 0.001146575 10 1 -0.000618011 0.000458539 -0.000262639 11 6 0.012008817 -0.000677534 0.002460251 12 6 -0.024998376 0.000397321 -0.004676082 13 1 -0.000798585 -0.000377862 0.000216540 14 1 -0.003540126 0.000259061 -0.000843630 15 1 0.000529099 -0.000166669 -0.000019840 16 1 0.000521613 0.000031961 -0.000040767 ------------------------------------------------------------------- Cartesian Forces: Max 0.024998376 RMS 0.005825721 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008463 at pt 35 Maximum DWI gradient std dev = 0.015826166 at pt 39 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82725 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411696 -0.030966 -0.287700 2 1 0 1.852830 0.007940 -1.268174 3 6 0 1.219843 -1.196697 0.300191 4 6 0 0.776322 1.227229 0.221178 5 1 0 0.815302 1.281112 1.301970 6 1 0 1.248175 2.113857 -0.183966 7 1 0 0.794671 -1.273743 1.279489 8 1 0 1.514506 -2.123637 -0.156276 9 6 0 -1.411696 -0.030984 0.287700 10 1 0 -1.852830 0.007916 1.268174 11 6 0 -0.776338 1.227219 -0.221177 12 6 0 -1.219827 -1.196713 -0.300191 13 1 0 -0.794654 -1.273753 -1.279489 14 1 0 -1.514479 -2.123657 0.156275 15 1 0 -0.815319 1.281102 -1.301970 16 1 0 -1.248202 2.113841 0.183966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.319603 2.076437 0.000000 4 C 1.498570 2.205380 2.465436 0.000000 5 H 2.145760 3.050094 2.703101 1.082836 0.000000 6 H 2.153548 2.444587 3.345890 1.083003 1.757511 7 H 2.093154 3.041874 1.070388 2.715736 2.555038 8 H 2.099313 2.427839 1.074433 3.451911 3.769308 9 C 2.881428 3.616543 2.878200 2.524866 2.776664 10 H 3.616543 4.490543 3.439390 3.081456 2.956535 11 C 2.524867 3.081456 3.183070 1.614445 2.203679 12 C 2.878200 3.439389 2.512458 3.183070 3.584451 13 H 2.719586 2.941434 2.561156 3.312836 3.972811 14 H 3.624771 4.232201 2.890757 4.059608 4.281699 15 H 2.776664 2.956536 3.584451 2.203679 3.072365 16 H 3.449308 4.019942 4.130910 2.210467 2.490265 6 7 8 9 10 6 H 0.000000 7 H 3.717957 0.000000 8 H 4.245946 1.817114 0.000000 9 C 3.449308 2.719586 3.624772 0.000000 10 H 4.019941 2.941435 4.232202 1.075845 0.000000 11 C 2.210467 3.312836 4.059609 1.498570 2.205380 12 C 4.130910 2.561157 2.890758 1.319603 2.076437 13 H 4.104781 3.012361 2.704835 2.093154 3.041874 14 H 5.069965 2.704835 3.045068 2.099313 2.427839 15 H 2.490265 3.972811 4.281700 2.145760 3.050094 16 H 2.523345 4.104781 5.069965 2.153548 2.444587 11 12 13 14 15 11 C 0.000000 12 C 2.465435 0.000000 13 H 2.715736 1.070388 0.000000 14 H 3.451911 1.074433 1.817114 0.000000 15 H 1.082836 2.703101 2.555038 3.769308 0.000000 16 H 1.083003 3.345890 3.717957 4.245946 1.757511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5700130 3.8666869 2.4003403 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7974313960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000191 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665621455 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.001265501 0.000332886 -0.000808784 2 1 0.000566817 0.000451779 0.000245214 3 6 0.022337506 0.000477697 0.003711504 4 6 -0.007518149 -0.001137849 -0.001315743 5 1 -0.000373591 -0.000210518 0.000096101 6 1 -0.000313222 0.000009073 0.000098657 7 1 0.000941582 -0.000406219 -0.000050383 8 1 0.003287148 0.000483303 0.000820082 9 6 -0.001265503 0.000332861 0.000808787 10 1 -0.000566823 0.000451771 -0.000245214 11 6 0.007518183 -0.001137764 0.001315745 12 6 -0.022337524 0.000477388 -0.003711517 13 1 -0.000941584 -0.000406232 0.000050392 14 1 -0.003287156 0.000483262 -0.000820083 15 1 0.000373595 -0.000210514 -0.000096101 16 1 0.000313219 0.000009078 -0.000098657 ------------------------------------------------------------------- Cartesian Forces: Max 0.022337524 RMS 0.004951999 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004110 at pt 69 Maximum DWI gradient std dev = 0.018384942 at pt 59 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 = 0.31382 NET REACTION COORDINATE UP TO THIS POINT = 3.14106 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413856 -0.030310 -0.288618 2 1 0 1.862207 0.014689 -1.265548 3 6 0 1.247987 -1.196093 0.304861 4 6 0 0.768769 1.225806 0.220319 5 1 0 0.810207 1.277181 1.301351 6 1 0 1.243474 2.112826 -0.181379 7 1 0 0.809488 -1.278929 1.277823 8 1 0 1.565624 -2.118278 -0.146131 9 6 0 -1.413856 -0.030328 0.288618 10 1 0 -1.862208 0.014665 1.265548 11 6 0 -0.768785 1.225796 -0.220319 12 6 0 -1.247971 -1.196109 -0.304861 13 1 0 -0.809471 -1.278939 -1.277823 14 1 0 -1.565596 -2.118298 0.146131 15 1 0 -0.810224 1.277171 -1.301351 16 1 0 -1.243502 2.112810 0.181379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.318628 2.075920 0.000000 4 C 1.500994 2.206856 2.470302 0.000000 5 H 2.145210 3.047878 2.702171 1.083045 0.000000 6 H 2.152571 2.441399 3.344457 1.083287 1.756278 7 H 2.092378 3.041447 1.070419 2.719131 2.556218 8 H 2.098320 2.427057 1.074575 3.457190 3.767625 9 C 2.886028 3.626300 2.905973 2.519204 2.771581 10 H 3.626300 4.503078 3.473063 3.079189 2.955846 11 C 2.519204 3.079189 3.195110 1.599448 2.193476 12 C 2.905973 3.473062 2.569352 3.195110 3.596273 13 H 2.735103 2.968416 2.597092 3.317984 3.976084 14 H 3.664128 4.276951 2.965115 4.078946 4.302122 15 H 2.771582 2.955846 3.596273 2.193476 3.065918 16 H 3.446072 4.017603 4.143863 2.199437 2.484015 6 7 8 9 10 6 H 0.000000 7 H 3.717743 0.000000 8 H 4.243497 1.817661 0.000000 9 C 3.446072 2.735103 3.664129 0.000000 10 H 4.017603 2.968416 4.276951 1.075842 0.000000 11 C 2.199437 3.317985 4.078946 1.500994 2.206856 12 C 4.143863 2.597092 2.965115 1.318628 2.075920 13 H 4.113496 3.025285 2.761574 2.092378 3.041447 14 H 5.089258 2.761574 3.144830 2.098320 2.427057 15 H 2.484015 3.976085 4.302122 2.145210 3.047878 16 H 2.513293 4.113496 5.089259 2.152571 2.441399 11 12 13 14 15 11 C 0.000000 12 C 2.470302 0.000000 13 H 2.719130 1.070419 0.000000 14 H 3.457190 1.074575 1.817661 0.000000 15 H 1.083045 2.702171 2.556218 3.767625 0.000000 16 H 1.083287 3.344457 3.717743 4.243497 1.756278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5757387 3.8093701 2.3803261 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3883176280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668871528 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.002090936 0.000473593 -0.000499662 2 1 0.000518887 0.000414758 0.000201235 3 6 0.019822576 0.000487067 0.002819660 4 6 -0.004521098 -0.001374471 -0.000498427 5 1 -0.000253138 -0.000234463 0.000133250 6 1 -0.000176128 -0.000017339 0.000158301 7 1 0.001007469 -0.000380756 0.000091875 8 1 0.002924921 0.000631767 0.000744882 9 6 -0.002090940 0.000473555 0.000499661 10 1 -0.000518890 0.000414750 -0.000201236 11 6 0.004521123 -0.001374419 0.000498430 12 6 -0.019822609 0.000486800 -0.002819643 13 1 -0.001007454 -0.000380771 -0.000091891 14 1 -0.002924932 0.000631730 -0.000744883 15 1 0.000253143 -0.000234461 -0.000133249 16 1 0.000176134 -0.000017340 -0.000158303 ------------------------------------------------------------------- Cartesian Forces: Max 0.019822609 RMS 0.004281253 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 70 Maximum DWI gradient std dev = 0.022971916 at pt 59 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.45498 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417433 -0.029448 -0.289252 2 1 0 1.871879 0.021870 -1.263045 3 6 0 1.276341 -1.195196 0.309093 4 6 0 0.763609 1.223861 0.220288 5 1 0 0.806092 1.272328 1.301611 6 1 0 1.240329 2.111730 -0.177759 7 1 0 0.827381 -1.284572 1.276792 8 1 0 1.617232 -2.111636 -0.136665 9 6 0 -1.417433 -0.029466 0.289251 10 1 0 -1.871880 0.021845 1.263045 11 6 0 -0.763625 1.223851 -0.220287 12 6 0 -1.276325 -1.195212 -0.309093 13 1 0 -0.827364 -1.284583 -1.276792 14 1 0 -1.617204 -2.111656 0.136665 15 1 0 -0.806109 1.272318 -1.301611 16 1 0 -1.240356 2.111715 0.177760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.317912 2.075460 0.000000 4 C 1.502631 2.207560 2.474392 0.000000 5 H 2.144574 3.045818 2.700907 1.083242 0.000000 6 H 2.151381 2.438077 3.342766 1.083520 1.755475 7 H 2.091887 3.041141 1.070511 2.722592 2.557109 8 H 2.097310 2.425989 1.074601 3.461448 3.765341 9 C 2.893290 3.637558 2.935257 2.516451 2.768321 10 H 3.637558 4.516288 3.507493 3.078634 2.955795 11 C 2.516451 3.078634 3.208348 1.589512 2.186901 12 C 2.935257 3.507492 2.626453 3.208347 3.608266 13 H 2.754943 2.998820 2.636019 3.326369 3.981725 14 H 3.704864 4.322594 3.040104 4.098895 4.322130 15 H 2.768321 2.955795 3.608266 2.186901 3.062018 16 H 3.444781 4.016139 4.157724 2.192252 2.481040 6 7 8 9 10 6 H 0.000000 7 H 3.717676 0.000000 8 H 4.240350 1.818175 0.000000 9 C 3.444781 2.754944 3.704865 0.000000 10 H 4.016139 2.998820 4.322595 1.075839 0.000000 11 C 2.192252 3.326370 4.098895 1.502631 2.207560 12 C 4.157724 2.636019 3.040104 1.317912 2.075460 13 H 4.125308 3.042856 2.821339 2.091887 3.041141 14 H 5.108948 2.821339 3.245964 2.097310 2.425989 15 H 2.481040 3.981725 4.322131 2.144574 3.045818 16 H 2.506030 4.125309 5.108949 2.151381 2.438077 11 12 13 14 15 11 C 0.000000 12 C 2.474392 0.000000 13 H 2.722592 1.070511 0.000000 14 H 3.461448 1.074601 1.818175 0.000000 15 H 1.083242 2.700907 2.557109 3.765341 0.000000 16 H 1.083520 3.342766 3.717676 4.240350 1.755475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837818 3.7458166 2.3582427 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9116907933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000092 0.000000 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719979 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.002709534 0.000572521 -0.000252307 2 1 0.000473672 0.000368925 0.000151802 3 6 0.017522778 0.000481542 0.002073060 4 6 -0.002716801 -0.001497654 0.000044757 5 1 -0.000195630 -0.000243154 0.000121901 6 1 -0.000110750 -0.000033756 0.000204281 7 1 0.001010919 -0.000327309 0.000198956 8 1 0.002538764 0.000679035 0.000631730 9 6 -0.002709539 0.000572484 0.000252313 10 1 -0.000473678 0.000368920 -0.000151803 11 6 0.002716839 -0.001497629 -0.000044757 12 6 -0.017522773 0.000481297 -0.002073097 13 1 -0.001010937 -0.000327322 -0.000198925 14 1 -0.002538776 0.000679003 -0.000631730 15 1 0.000195633 -0.000243152 -0.000121900 16 1 0.000110744 -0.000033751 -0.000204280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017522778 RMS 0.003752561 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000864 at pt 33 Maximum DWI gradient std dev = 0.025896771 at pt 39 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.76906 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422368 -0.028388 -0.289619 2 1 0 1.881803 0.029367 -1.260726 3 6 0 1.304710 -1.194061 0.312834 4 6 0 0.760012 1.221448 0.220915 5 1 0 0.802223 1.266659 1.302477 6 1 0 1.237926 2.110652 -0.173125 7 1 0 0.847746 -1.290279 1.276321 8 1 0 1.668173 -2.104056 -0.128136 9 6 0 -1.422367 -0.028406 0.289619 10 1 0 -1.881804 0.029342 1.260726 11 6 0 -0.760028 1.221438 -0.220915 12 6 0 -1.304695 -1.194078 -0.312834 13 1 0 -0.847729 -1.290289 -1.276321 14 1 0 -1.668145 -2.104078 0.128136 15 1 0 -0.802239 1.266649 -1.302477 16 1 0 -1.237954 2.110636 0.173126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.317417 2.075067 0.000000 4 C 1.503812 2.207880 2.477868 0.000000 5 H 2.143944 3.044075 2.699450 1.083329 0.000000 6 H 2.150135 2.434995 3.340920 1.083676 1.754869 7 H 2.091585 3.040945 1.070692 2.725867 2.557476 8 H 2.096401 2.424849 1.074547 3.464906 3.762744 9 C 2.903108 3.650267 2.965846 2.515877 2.766203 10 H 3.650267 4.530172 3.542469 3.079207 2.955790 11 C 2.515877 3.079207 3.222215 1.582952 2.182521 12 C 2.965846 3.542469 2.683366 3.222214 3.619883 13 H 2.778366 3.031845 2.677250 3.336971 3.988800 14 H 3.746235 4.368370 3.114501 4.118699 4.340929 15 H 2.766203 2.955790 3.619884 2.182521 3.059426 16 H 3.444832 4.015034 4.172012 2.187420 2.479930 6 7 8 9 10 6 H 0.000000 7 H 3.717454 0.000000 8 H 4.236851 1.818745 0.000000 9 C 3.444832 2.778366 3.746236 0.000000 10 H 4.015034 3.031845 4.368371 1.075855 0.000000 11 C 2.187420 3.336971 4.118699 1.503812 2.207880 12 C 4.172011 2.677250 3.114501 1.317417 2.075067 13 H 4.139251 3.064411 2.882761 2.091585 3.040945 14 H 5.128349 2.882760 3.346146 2.096401 2.424849 15 H 2.479930 3.988800 4.340929 2.143944 3.044075 16 H 2.499975 4.139252 5.128349 2.150135 2.434995 11 12 13 14 15 11 C 0.000000 12 C 2.477868 0.000000 13 H 2.725866 1.070692 0.000000 14 H 3.464906 1.074547 1.818745 0.000000 15 H 1.083329 2.699450 2.557477 3.762744 0.000000 16 H 1.083676 3.340920 3.717454 4.236851 1.754869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5939506 3.6785033 2.3347951 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3912766285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000108 0.000000 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724457. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674228820 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.003079174 0.000622518 -0.000057632 2 1 0.000423514 0.000328644 0.000113016 3 6 0.015448273 0.000513869 0.001495737 4 6 -0.001780759 -0.001581189 0.000351254 5 1 -0.000151626 -0.000243777 0.000150666 6 1 -0.000068967 -0.000024287 0.000233255 7 1 0.000985478 -0.000271082 0.000244621 8 1 0.002165629 0.000655448 0.000504875 9 6 -0.003079178 0.000622462 0.000057624 10 1 -0.000423512 0.000328636 -0.000113018 11 6 0.001780773 -0.001581167 -0.000351248 12 6 -0.015448335 0.000513676 -0.001495667 13 1 -0.000985434 -0.000271099 -0.000244683 14 1 -0.002165640 0.000655419 -0.000504875 15 1 0.000151631 -0.000243777 -0.000150667 16 1 0.000068980 -0.000024295 -0.000233258 ------------------------------------------------------------------- Cartesian Forces: Max 0.015448335 RMS 0.003315129 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001512 at pt 34 Maximum DWI gradient std dev = 0.027888926 at pt 39 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 4.08325 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428467 -0.027167 -0.289749 2 1 0 1.891723 0.037190 -1.258652 3 6 0 1.333030 -1.192692 0.316068 4 6 0 0.757162 1.218616 0.222105 5 1 0 0.798529 1.260151 1.304020 6 1 0 1.235954 2.109629 -0.167339 7 1 0 0.870213 -1.295908 1.276235 8 1 0 1.717532 -2.095824 -0.120845 9 6 0 -1.428466 -0.027185 0.289749 10 1 0 -1.891724 0.037166 1.258652 11 6 0 -0.757178 1.218607 -0.222105 12 6 0 -1.333014 -1.192709 -0.316068 13 1 0 -0.870196 -1.295919 -1.276235 14 1 0 -1.717505 -2.095846 0.120845 15 1 0 -0.798545 1.260141 -1.304019 16 1 0 -1.235981 2.109613 0.167339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.317031 2.074726 0.000000 4 C 1.504865 2.208084 2.480899 0.000000 5 H 2.143387 3.042695 2.697810 1.083502 0.000000 6 H 2.148939 2.432282 3.338926 1.083887 1.754380 7 H 2.091329 3.040770 1.070875 2.728883 2.557215 8 H 2.095574 2.423777 1.074422 3.467771 3.759970 9 C 2.915113 3.664062 2.997492 2.516658 2.765047 10 H 3.664062 4.544369 3.577716 3.080074 2.955539 11 C 2.516658 3.080074 3.236195 1.578147 2.179680 12 C 2.997492 3.577715 2.739961 3.236195 3.631071 13 H 2.804770 3.066869 2.720347 3.349060 3.996980 14 H 3.787500 4.413545 3.187406 4.137619 4.358101 15 H 2.765047 2.955539 3.631072 2.179680 3.058188 16 H 3.445873 4.013841 4.186544 2.183917 2.480496 6 7 8 9 10 6 H 0.000000 7 H 3.716901 0.000000 8 H 4.233191 1.819244 0.000000 9 C 3.445873 2.804771 3.787501 0.000000 10 H 4.013841 3.066870 4.413546 1.075881 0.000000 11 C 2.183917 3.349061 4.137619 1.504865 2.208084 12 C 4.186544 2.720347 3.187407 1.317031 2.074726 13 H 4.154909 3.089357 2.944675 2.091329 3.040770 14 H 5.147037 2.944675 3.443529 2.095574 2.423777 15 H 2.480496 3.996981 4.358101 2.143387 3.042695 16 H 2.494489 4.154910 5.147037 2.148939 2.432282 11 12 13 14 15 11 C 0.000000 12 C 2.480899 0.000000 13 H 2.728883 1.070875 0.000000 14 H 3.467771 1.074422 1.819244 0.000000 15 H 1.083502 2.697810 2.557215 3.759970 0.000000 16 H 1.083887 3.338926 3.716901 4.233191 1.754380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060832 3.6094757 2.3106364 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8484672665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000119 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676441482 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.003176290 0.000721595 0.000069396 2 1 0.000369516 0.000291380 0.000079213 3 6 0.013587396 0.000531761 0.001044118 4 6 -0.001133419 -0.001615993 0.000588485 5 1 -0.000178509 -0.000243198 0.000104500 6 1 -0.000086960 -0.000045860 0.000260340 7 1 0.000921087 -0.000217842 0.000287866 8 1 0.001854894 0.000578282 0.000377526 9 6 -0.003176299 0.000721571 -0.000069372 10 1 -0.000369530 0.000291382 -0.000079213 11 6 0.001133470 -0.001615993 -0.000588492 12 6 -0.013587313 0.000531542 -0.001044271 13 1 -0.000921174 -0.000217847 -0.000287736 14 1 -0.001854902 0.000578260 -0.000377528 15 1 0.000178513 -0.000243194 -0.000104496 16 1 0.000086940 -0.000045845 -0.000260336 ------------------------------------------------------------------- Cartesian Forces: Max 0.013587396 RMS 0.002930795 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001649 at pt 69 Maximum DWI gradient std dev = 0.027297343 at pt 39 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39749 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435456 -0.025674 -0.289681 2 1 0 1.901539 0.045345 -1.256805 3 6 0 1.361202 -1.191149 0.318836 4 6 0 0.755082 1.215314 0.223842 5 1 0 0.793936 1.252837 1.305905 6 1 0 1.233608 2.108690 -0.160555 7 1 0 0.894218 -1.301281 1.276567 8 1 0 1.765619 -2.087136 -0.114606 9 6 0 -1.435456 -0.025692 0.289681 10 1 0 -1.901540 0.045321 1.256805 11 6 0 -0.755098 1.215304 -0.223842 12 6 0 -1.361186 -1.191167 -0.318836 13 1 0 -0.894202 -1.301293 -1.276567 14 1 0 -1.765592 -2.087159 0.114606 15 1 0 -0.793952 1.252827 -1.305905 16 1 0 -1.233635 2.108674 0.160555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075921 0.000000 3 C 1.316867 2.074494 0.000000 4 C 1.505544 2.208055 2.483439 0.000000 5 H 2.142903 3.041760 2.696139 1.083410 0.000000 6 H 2.147772 2.430080 3.336920 1.083914 1.753939 7 H 2.091231 3.040736 1.071192 2.731454 2.556254 8 H 2.095062 2.422926 1.074345 3.470145 3.757318 9 C 2.928787 3.678614 3.029923 2.518509 2.763609 10 H 3.678614 4.558689 3.613050 3.081158 2.953996 11 C 2.518509 3.081158 3.250268 1.575140 2.177393 12 C 3.029923 3.613049 2.796073 3.250268 3.641083 13 H 2.833453 3.103223 2.764831 3.362242 4.005315 14 H 3.828822 4.458272 3.259046 4.155966 4.373322 15 H 2.763609 2.953996 3.641083 2.177393 3.056623 16 H 3.447057 4.011926 4.200841 2.181077 2.480993 6 7 8 9 10 6 H 0.000000 7 H 3.715967 0.000000 8 H 4.229670 1.819965 0.000000 9 C 3.447057 2.833452 3.828822 0.000000 10 H 4.011926 3.103222 4.458273 1.075921 0.000000 11 C 2.181077 3.362242 4.155967 1.505544 2.208055 12 C 4.200841 2.764830 3.259046 1.316867 2.074494 13 H 4.171455 3.117201 3.007050 2.091231 3.040735 14 H 5.164887 3.007049 3.538642 2.095062 2.422926 15 H 2.480993 4.005315 4.373322 2.142903 3.041760 16 H 2.488051 4.171455 5.164888 2.147772 2.430080 11 12 13 14 15 11 C 0.000000 12 C 2.483439 0.000000 13 H 2.731454 1.071192 0.000000 14 H 3.470145 1.074345 1.819964 0.000000 15 H 1.083410 2.696139 2.556254 3.757318 0.000000 16 H 1.083914 3.336920 3.715967 4.229670 1.753939 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201588 3.5398775 2.2861421 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2962428619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000133 0.000000 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678391930 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.003150254 0.000633878 0.000213933 2 1 0.000312683 0.000266387 0.000056036 3 6 0.011929803 0.000644747 0.000710105 4 6 -0.001113050 -0.001651722 0.000632312 5 1 -0.000114635 -0.000241524 0.000219148 6 1 -0.000011488 0.000004293 0.000270571 7 1 0.000892203 -0.000181331 0.000237010 8 1 0.001541304 0.000525396 0.000275260 9 6 -0.003150253 0.000633781 -0.000213985 10 1 -0.000312662 0.000266365 -0.000056040 11 6 0.001113031 -0.001651692 -0.000632293 12 6 -0.011930034 0.000644676 -0.000709769 13 1 -0.000892004 -0.000181361 -0.000237296 14 1 -0.001541319 0.000525366 -0.000275255 15 1 0.000114638 -0.000241527 -0.000219158 16 1 0.000011527 0.000004267 -0.000270580 ------------------------------------------------------------------- Cartesian Forces: Max 0.011930034 RMS 0.002597741 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001663 at pt 69 Maximum DWI gradient std dev = 0.029978377 at pt 39 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 = 4.71175 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443097 -0.024145 -0.289408 2 1 0 1.910734 0.053943 -1.255285 3 6 0 1.389318 -1.189308 0.321058 4 6 0 0.752434 1.211704 0.226079 5 1 0 0.789711 1.244418 1.308794 6 1 0 1.232166 2.107758 -0.151994 7 1 0 0.920150 -1.306743 1.276890 8 1 0 1.811002 -2.078031 -0.110249 9 6 0 -1.443096 -0.024164 0.289408 10 1 0 -1.910735 0.053918 1.255285 11 6 0 -0.752450 1.211695 -0.226079 12 6 0 -1.389302 -1.189325 -0.321058 13 1 0 -0.920131 -1.306754 -1.276890 14 1 0 -1.810976 -2.078055 0.110248 15 1 0 -0.789727 1.244408 -1.308794 16 1 0 -1.232193 2.107743 0.151995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075966 0.000000 3 C 1.316497 2.074224 0.000000 4 C 1.506673 2.208282 2.485860 0.000000 5 H 2.142526 3.041123 2.694099 1.083851 0.000000 6 H 2.146715 2.428140 3.334534 1.084433 1.753575 7 H 2.090889 3.040499 1.071225 2.734028 2.554693 8 H 2.094255 2.422059 1.074092 3.472181 3.754383 9 C 2.943661 3.693285 3.062863 2.520265 2.762947 10 H 3.693285 4.572372 3.648114 3.080943 2.951705 11 C 2.520265 3.080943 3.263639 1.571345 2.176044 12 C 3.062863 3.648114 2.851849 3.263639 3.650702 13 H 2.864446 3.140981 2.810833 3.376244 4.014698 14 H 3.868754 4.501246 3.328091 4.172170 4.386218 15 H 2.762947 2.951705 3.650703 2.176044 3.057187 16 H 3.449196 4.009554 4.215618 2.178788 2.484272 6 7 8 9 10 6 H 0.000000 7 H 3.714550 0.000000 8 H 4.225829 1.820071 0.000000 9 C 3.449196 2.864448 3.868754 0.000000 10 H 4.009554 3.140983 4.501246 1.075965 0.000000 11 C 2.178788 3.376245 4.172170 1.506673 2.208282 12 C 4.215619 2.810835 3.328091 1.316497 2.074224 13 H 4.190068 3.147765 3.068388 2.090890 3.040499 14 H 5.181748 3.068391 3.628684 2.094255 2.422059 15 H 2.484272 4.014700 4.386218 2.142526 3.041123 16 H 2.483037 4.190069 5.181748 2.146715 2.428140 11 12 13 14 15 11 C 0.000000 12 C 2.485860 0.000000 13 H 2.734028 1.071226 0.000000 14 H 3.472182 1.074092 1.820072 0.000000 15 H 1.083851 2.694100 2.554693 3.754383 0.000000 16 H 1.084433 3.334534 3.714550 4.225829 1.753575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6360747 3.4713978 2.2619454 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7563349411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000119 0.000000 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724259. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109656 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.002817124 0.000959719 0.000193619 2 1 0.000244205 0.000224204 0.000031840 3 6 0.010454991 0.000527193 0.000413139 4 6 -0.000177758 -0.001535306 0.000939812 5 1 -0.000282628 -0.000245225 -0.000013328 6 1 -0.000210005 -0.000164925 0.000323996 7 1 0.000736092 -0.000134720 0.000375551 8 1 0.001405670 0.000369147 0.000157899 9 6 -0.002817155 0.000959806 -0.000193487 10 1 -0.000244260 0.000224245 -0.000031838 11 6 0.000177869 -0.001535351 -0.000939848 12 6 -0.010454517 0.000526833 -0.000413911 13 1 -0.000736537 -0.000134688 -0.000374900 14 1 -0.001405658 0.000369155 -0.000157917 15 1 0.000282635 -0.000245214 0.000013353 16 1 0.000209933 -0.000164874 -0.000323981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454991 RMS 0.002283849 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001410 at pt 73 Maximum DWI gradient std dev = 0.040741938 at pt 39 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 5.02598 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451038 -0.021917 -0.289003 2 1 0 1.919482 0.062724 -1.253957 3 6 0 1.417015 -1.187532 0.323074 4 6 0 0.752196 1.207403 0.229099 5 1 0 0.782442 1.235357 1.311337 6 1 0 1.227865 2.106978 -0.143273 7 1 0 0.946128 -1.311368 1.278180 8 1 0 1.857801 -2.068709 -0.105522 9 6 0 -1.451037 -0.021936 0.289003 10 1 0 -1.919483 0.062699 1.253957 11 6 0 -0.752212 1.207393 -0.229099 12 6 0 -1.416999 -1.187551 -0.323075 13 1 0 -0.946116 -1.311380 -1.278180 14 1 0 -1.857774 -2.068733 0.105522 15 1 0 -0.782458 1.235347 -1.311337 16 1 0 -1.227892 2.106962 0.143274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.316987 2.074281 0.000000 4 C 1.506000 2.207329 2.487274 0.000000 5 H 2.142159 3.041162 2.692534 1.083022 0.000000 6 H 2.145516 2.427124 3.332725 1.083586 1.753288 7 H 2.091334 3.040931 1.072052 2.735395 2.552195 8 H 2.094870 2.421924 1.074458 3.473794 3.752431 9 C 2.959076 3.707869 3.096046 2.523708 2.759418 10 H 3.707869 4.585551 3.682640 3.081971 2.945983 11 C 2.523708 3.081972 3.278126 1.572637 2.174601 12 C 3.096046 3.682640 2.906741 3.278126 3.657776 13 H 2.896123 3.178112 2.857226 3.391227 4.022360 14 H 3.910670 4.545212 3.398247 4.190499 4.397925 15 H 2.759418 2.945983 3.657776 2.174601 3.054069 16 H 3.449008 4.004639 4.228659 2.176540 2.483046 6 7 8 9 10 6 H 0.000000 7 H 3.712815 0.000000 8 H 4.223104 1.821907 0.000000 9 C 3.449008 2.896120 3.910671 0.000000 10 H 4.004638 3.178108 4.545213 1.075984 0.000000 11 C 2.176539 3.391224 4.190500 1.506000 2.207329 12 C 4.228659 2.857222 3.398248 1.316987 2.074282 13 H 4.207062 3.180497 3.132192 2.091333 3.040930 14 H 5.198041 3.132187 3.721564 2.094869 2.421924 15 H 2.483045 4.022358 4.397925 2.142159 3.041161 16 H 2.472418 4.207060 5.198042 2.145516 2.427123 11 12 13 14 15 11 C 0.000000 12 C 2.487274 0.000000 13 H 2.735395 1.072050 0.000000 14 H 3.473793 1.074458 1.821904 0.000000 15 H 1.083022 2.692534 2.552195 3.752431 0.000000 16 H 1.083586 3.332725 3.712814 4.223104 1.753288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536965 3.4026808 2.2375181 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2017845902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000151 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681613627 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.002922454 0.000003923 0.000544856 2 1 0.000224735 0.000235736 0.000010313 3 6 0.009217616 0.000986993 0.000232428 4 6 -0.002262963 -0.001659346 0.000446613 5 1 0.000101730 -0.000237266 0.000544795 6 1 0.000357059 0.000249060 0.000251320 7 1 0.000923302 -0.000144715 -0.000024597 8 1 0.000869759 0.000565731 0.000170331 9 6 -0.002922396 0.000003550 -0.000545193 10 1 -0.000224620 0.000235618 -0.000010318 11 6 0.002262815 -0.001659215 -0.000446541 12 6 -0.009218770 0.000987450 -0.000230587 13 1 -0.000922243 -0.000144831 0.000023057 14 1 -0.000869827 0.000565639 -0.000170275 15 1 -0.000101735 -0.000237282 -0.000544846 16 1 -0.000356914 0.000248957 -0.000251354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009218770 RMS 0.002097767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002296 at pt 20 Maximum DWI gradient std dev = 0.094933610 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451186 -0.022342 -0.288846 2 1 0 1.919083 0.062641 -1.254066 3 6 0 1.417103 -1.187199 0.322925 4 6 0 0.750520 1.207513 0.228823 5 1 0 0.784181 1.235147 1.312102 6 1 0 1.230364 2.106838 -0.142319 7 1 0 0.947712 -1.311566 1.277990 8 1 0 1.855250 -2.068272 -0.106611 9 6 0 -1.451186 -0.022360 0.288846 10 1 0 -1.919084 0.062616 1.254066 11 6 0 -0.750536 1.207504 -0.228823 12 6 0 -1.417087 -1.187217 -0.322925 13 1 0 -0.947693 -1.311578 -1.277991 14 1 0 -1.855224 -2.068296 0.106610 15 1 0 -0.784197 1.235137 -1.312102 16 1 0 -1.230391 2.106822 0.142320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 C 1.316176 2.073882 0.000000 4 C 1.507135 2.207992 2.487536 0.000000 5 H 2.142244 3.041050 2.691992 1.084154 0.000000 6 H 2.145609 2.426737 3.331967 1.084795 1.753358 7 H 2.090589 3.040282 1.071421 2.735945 2.552185 8 H 2.093397 2.421058 1.073669 3.473286 3.751335 9 C 2.959306 3.707629 3.095980 2.522638 2.761384 10 H 3.707629 4.585002 3.682282 3.080373 2.947174 11 C 2.522638 3.080373 3.276841 1.569271 2.174987 12 C 3.095980 3.682282 2.906847 3.276841 3.658790 13 H 2.897440 3.179223 2.858437 3.391200 4.024149 14 H 3.908281 4.542876 3.395768 4.187573 4.396863 15 H 2.761384 2.947174 3.658790 2.174987 3.057164 16 H 3.451101 4.005964 4.229943 2.177211 2.487309 6 7 8 9 10 6 H 0.000000 7 H 3.712499 0.000000 8 H 4.221765 1.820261 0.000000 9 C 3.451101 2.897442 3.908281 0.000000 10 H 4.005965 3.179224 4.542876 1.076010 0.000000 11 C 2.177211 3.391201 4.187573 1.507135 2.207992 12 C 4.229943 2.858439 3.395769 1.316176 2.073882 13 H 4.209424 3.182075 3.130689 2.090589 3.040283 14 H 5.197553 3.130690 3.716595 2.093397 2.421058 15 H 2.487310 4.024150 4.396863 2.142243 3.041050 16 H 2.477163 4.209424 5.197553 2.145609 2.426737 11 12 13 14 15 11 C 0.000000 12 C 2.487536 0.000000 13 H 2.735945 1.071423 0.000000 14 H 3.473286 1.073669 1.820262 0.000000 15 H 1.084154 2.691992 2.552185 3.751335 0.000000 16 H 1.084795 3.331967 3.712500 4.221765 1.753358 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6545802 3.4037438 2.2381101 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311231466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681619219 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.002464504 0.001130389 0.000067830 2 1 0.000192189 0.000198855 0.000010439 3 6 0.009167035 0.000505184 0.000423524 4 6 0.000004688 -0.001265180 0.001225959 5 1 -0.000310636 -0.000262919 -0.000166102 6 1 -0.000323318 -0.000285608 0.000357759 7 1 0.000610581 -0.000115642 0.000385163 8 1 0.001288370 0.000095005 -0.000012857 9 6 -0.002464534 0.001130540 -0.000067703 10 1 -0.000192252 0.000198901 -0.000010419 11 6 -0.000004584 -0.001265248 -0.001226006 12 6 -0.009166380 0.000504712 -0.000424630 13 1 -0.000611207 -0.000115546 -0.000384160 14 1 -0.001288355 0.000095019 0.000012812 15 1 0.000310639 -0.000262907 0.000166125 16 1 0.000323259 -0.000285555 -0.000357736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167035 RMS 0.002017744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103710 Magnitude of corrector gradient = 0.0141981925 Magnitude of analytic gradient = 0.0139793433 Magnitude of difference = 0.0027659587 Angle between gradients (degrees)= 11.2316 Pt 17 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000677 at pt 76 Maximum DWI gradient std dev = 0.042501290 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451061 -0.021952 -0.288835 2 1 0 1.918894 0.062423 -1.254092 3 6 0 1.417078 -1.187409 0.323150 4 6 0 0.751817 1.207311 0.229028 5 1 0 0.782784 1.235439 1.311567 6 1 0 1.228223 2.106794 -0.143108 7 1 0 0.946754 -1.311115 1.278759 8 1 0 1.856877 -2.068518 -0.105742 9 6 0 -1.451061 -0.021971 0.288835 10 1 0 -1.918894 0.062398 1.254092 11 6 0 -0.751833 1.207301 -0.229028 12 6 0 -1.417063 -1.187428 -0.323151 13 1 0 -0.946740 -1.311127 -1.278760 14 1 0 -1.856850 -2.068542 0.105742 15 1 0 -0.782800 1.235429 -1.311567 16 1 0 -1.228250 2.106778 0.143108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075968 0.000000 3 C 1.316803 2.074028 0.000000 4 C 1.506058 2.207370 2.487190 0.000000 5 H 2.142175 3.041270 2.692488 1.083347 0.000000 6 H 2.145333 2.427090 3.332392 1.083751 1.753213 7 H 2.091320 3.040888 1.072239 2.735398 2.552038 8 H 2.094432 2.421459 1.074116 3.473368 3.752143 9 C 2.959057 3.707336 3.096070 2.523368 2.759914 10 H 3.707336 4.584714 3.682035 3.081280 2.945911 11 C 2.523368 3.081280 3.277761 1.571872 2.174689 12 C 3.096069 3.682035 2.906898 3.277761 3.658129 13 H 2.896787 3.177909 2.858156 3.391320 4.023188 14 H 3.909795 4.543831 3.397391 4.189458 4.397496 15 H 2.759914 2.945911 3.658129 2.174689 3.054814 16 H 3.449171 4.004506 4.228693 2.176486 2.483704 6 7 8 9 10 6 H 0.000000 7 H 3.712551 0.000000 8 H 4.222539 1.821765 0.000000 9 C 3.449170 2.896784 3.909796 0.000000 10 H 4.004506 3.177906 4.543831 1.075969 0.000000 11 C 2.176486 3.391318 4.189459 1.506058 2.207369 12 C 4.228693 2.858154 3.397391 1.316804 2.074029 13 H 4.207416 3.182173 3.132073 2.091319 3.040887 14 H 5.197406 3.132069 3.719743 2.094432 2.421459 15 H 2.483704 4.023187 4.397497 2.142175 3.041270 16 H 2.473091 4.207415 5.197407 2.145333 2.427090 11 12 13 14 15 11 C 0.000000 12 C 2.487190 0.000000 13 H 2.735399 1.072238 0.000000 14 H 3.473368 1.074116 1.821764 0.000000 15 H 1.083347 2.692488 2.552038 3.752143 0.000000 16 H 1.083751 3.332392 3.712550 4.222539 1.753213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543052 3.4029334 2.2378126 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2144468250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681619038 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.002810959 0.000145240 0.000388982 2 1 0.000234581 0.000256816 -0.000003795 3 6 0.009051660 0.000969561 0.000560069 4 6 -0.001790380 -0.001528358 0.000729166 5 1 0.000012309 -0.000261338 0.000339544 6 1 0.000244096 0.000191136 0.000249223 7 1 0.000956634 -0.000134230 -0.000151577 8 1 0.001013178 0.000361272 0.000096337 9 6 -0.002810917 0.000145009 -0.000389174 10 1 -0.000234505 0.000256738 0.000003797 11 6 0.001790318 -0.001528295 -0.000729148 12 6 -0.009052388 0.000969780 -0.000559004 13 1 -0.000955983 -0.000134307 0.000150692 14 1 -0.001013215 0.000361219 -0.000096310 15 1 -0.000012315 -0.000261345 -0.000339568 16 1 -0.000244032 0.000191101 -0.000249233 ------------------------------------------------------------------- Cartesian Forces: Max 0.009052388 RMS 0.002040463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071266 Magnitude of corrector gradient = 0.0138634235 Magnitude of analytic gradient = 0.0141367429 Magnitude of difference = 0.0022767088 Angle between gradients (degrees)= 9.2606 Pt 17 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002072 at pt 21 Maximum DWI gradient std dev = 0.085194987 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451152 -0.022246 -0.288825 2 1 0 1.918867 0.062510 -1.254186 3 6 0 1.417097 -1.187222 0.322977 4 6 0 0.750767 1.207429 0.228850 5 1 0 0.783874 1.235256 1.312001 6 1 0 1.230009 2.106805 -0.142456 7 1 0 0.948059 -1.311313 1.278403 8 1 0 1.855365 -2.068371 -0.106527 9 6 0 -1.451152 -0.022264 0.288825 10 1 0 -1.918868 0.062485 1.254186 11 6 0 -0.750782 1.207420 -0.228850 12 6 0 -1.417082 -1.187241 -0.322977 13 1 0 -0.948041 -1.311325 -1.278404 14 1 0 -1.855338 -2.068395 0.106527 15 1 0 -0.783890 1.235246 -1.312001 16 1 0 -1.230036 2.106789 0.142456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316295 2.073896 0.000000 4 C 1.506860 2.207871 2.487411 0.000000 5 H 2.142246 3.041194 2.692126 1.084014 0.000000 6 H 2.145503 2.426852 3.332003 1.084628 1.753305 7 H 2.090694 3.040372 1.071557 2.735790 2.552077 8 H 2.093621 2.421117 1.073766 3.473252 3.751568 9 C 2.959232 3.707438 3.095989 2.522735 2.761085 10 H 3.707438 4.584772 3.682062 3.080448 2.946786 11 C 2.522735 3.080448 3.276969 1.569758 2.174895 12 C 3.095989 3.682062 2.906859 3.276969 3.658668 13 H 2.897778 3.179178 2.858968 3.391443 4.024277 14 H 3.908441 4.542788 3.395902 4.187812 4.396899 15 H 2.761085 2.946787 3.658668 2.174895 3.056677 16 H 3.450734 4.005656 4.229706 2.177129 2.486612 6 7 8 9 10 6 H 0.000000 7 H 3.712393 0.000000 8 H 4.221901 1.820542 0.000000 9 C 3.450734 2.897779 3.908441 0.000000 10 H 4.005656 3.179178 4.542788 1.076040 0.000000 11 C 2.177129 3.391443 4.187812 1.506860 2.207871 12 C 4.229706 2.858969 3.395902 1.316295 2.073896 13 H 4.209262 3.183152 3.131374 2.090695 3.040373 14 H 5.197466 3.131374 3.716815 2.093621 2.421116 15 H 2.486612 4.024277 4.396899 2.142246 3.041194 16 H 2.476489 4.209262 5.197466 2.145503 2.426852 11 12 13 14 15 11 C 0.000000 12 C 2.487411 0.000000 13 H 2.735790 1.071558 0.000000 14 H 3.473252 1.073766 1.820543 0.000000 15 H 1.084014 2.692126 2.552077 3.751569 0.000000 16 H 1.084628 3.332003 3.712393 4.221902 1.753305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6546332 3.4035832 2.2381063 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2291526188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681621455 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.002533234 0.000902125 0.000081651 2 1 0.000180977 0.000214716 0.000027803 3 6 0.009182400 0.000594881 0.000454339 4 6 -0.000318879 -0.001255761 0.001163103 5 1 -0.000244558 -0.000274185 -0.000076238 6 1 -0.000234774 -0.000208296 0.000337959 7 1 0.000643971 -0.000129426 0.000286303 8 1 0.001234736 0.000156038 0.000011927 9 6 -0.002533249 0.000902193 -0.000081584 10 1 -0.000181003 0.000214737 -0.000027790 11 6 0.000318927 -0.001255797 -0.001163130 12 6 -0.009182049 0.000594557 -0.000455003 13 1 -0.000644319 -0.000129368 -0.000285687 14 1 -0.001234733 0.000156038 -0.000011957 15 1 0.000244558 -0.000274180 0.000076250 16 1 0.000234759 -0.000208274 -0.000337945 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182400 RMS 0.002016998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047394 Magnitude of corrector gradient = 0.0140689784 Magnitude of analytic gradient = 0.0139741700 Magnitude of difference = 0.0018394757 Angle between gradients (degrees)= 7.5120 Pt 17 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000806 at pt 19 Maximum DWI gradient std dev = 0.054437109 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451072 -0.022007 -0.288818 2 1 0 1.918750 0.062355 -1.254174 3 6 0 1.417118 -1.187363 0.323135 4 6 0 0.751629 1.207325 0.229001 5 1 0 0.783033 1.235426 1.311664 6 1 0 1.228527 2.106787 -0.142999 7 1 0 0.947036 -1.311073 1.278861 8 1 0 1.856428 -2.068547 -0.105933 9 6 0 -1.451072 -0.022026 0.288818 10 1 0 -1.918750 0.062330 1.254174 11 6 0 -0.751645 1.207315 -0.229001 12 6 0 -1.417103 -1.187381 -0.323136 13 1 0 -0.947021 -1.311085 -1.278862 14 1 0 -1.856401 -2.068571 0.105933 15 1 0 -0.783049 1.235416 -1.311664 16 1 0 -1.228554 2.106771 0.143000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316698 2.073965 0.000000 4 C 1.506191 2.207472 2.487220 0.000000 5 H 2.142185 3.041295 2.692426 1.083483 0.000000 6 H 2.145356 2.427101 3.332307 1.083904 1.753221 7 H 2.091259 3.040855 1.072238 2.735456 2.551985 8 H 2.094299 2.421381 1.074048 3.473341 3.752066 9 C 2.959071 3.707242 3.096079 2.523246 2.760185 10 H 3.707242 4.584563 3.681927 3.081058 2.946030 11 C 2.523247 3.081059 3.277632 1.571496 2.174782 12 C 3.096079 3.681927 2.906970 3.277632 3.658300 13 H 2.897026 3.177985 2.858472 3.391379 4.023510 14 H 3.909429 4.543402 3.397004 4.189089 4.397362 15 H 2.760185 2.946030 3.658300 2.174782 3.055236 16 H 3.449429 4.004654 4.228871 2.176586 2.484251 6 7 8 9 10 6 H 0.000000 7 H 3.712505 0.000000 8 H 4.222446 1.821652 0.000000 9 C 3.449429 2.897024 3.909429 0.000000 10 H 4.004654 3.177983 4.543402 1.075988 0.000000 11 C 2.176586 3.391378 4.189089 1.506191 2.207472 12 C 4.228871 2.858469 3.397004 1.316698 2.073966 13 H 4.207736 3.182672 3.131907 2.091259 3.040855 14 H 5.197342 3.131904 3.718869 2.094299 2.421381 15 H 2.484251 4.023509 4.397363 2.142185 3.041295 16 H 2.473670 4.207735 5.197343 2.145356 2.427101 11 12 13 14 15 11 C 0.000000 12 C 2.487220 0.000000 13 H 2.735456 1.072237 0.000000 14 H 3.473341 1.074048 1.821652 0.000000 15 H 1.083483 2.692426 2.551985 3.752066 0.000000 16 H 1.083904 3.332307 3.712505 4.222446 1.753221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543577 3.4030177 2.2378752 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2165550983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681620978 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.002763288 0.000282327 0.000309978 2 1 0.000223477 0.000255796 0.000005378 3 6 0.009016080 0.000884274 0.000631201 4 6 -0.001519828 -0.001475179 0.000813918 5 1 -0.000041420 -0.000265571 0.000253896 6 1 0.000160455 0.000121803 0.000263007 7 1 0.000942847 -0.000128875 -0.000151120 8 1 0.001061916 0.000325521 0.000085011 9 6 -0.002763255 0.000282163 -0.000310105 10 1 -0.000223423 0.000255741 -0.000005374 11 6 0.001519800 -0.001475141 -0.000813918 12 6 -0.009016564 0.000884369 -0.000630547 13 1 -0.000942426 -0.000128923 0.000150592 14 1 -0.001061943 0.000325482 -0.000084998 15 1 0.000041415 -0.000265574 -0.000253909 16 1 -0.000160420 0.000121788 -0.000263010 ------------------------------------------------------------------- Cartesian Forces: Max 0.009016564 RMS 0.002020361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033225 Magnitude of corrector gradient = 0.0138864643 Magnitude of analytic gradient = 0.0139974700 Magnitude of difference = 0.0015395383 Angle between gradients (degrees)= 6.3136 Pt 17 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001913 at pt 21 Maximum DWI gradient std dev = 0.079217740 at pt 39 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 5.33995 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459157 -0.020653 -0.288283 2 1 0 1.926323 0.072304 -1.253322 3 6 0 1.444743 -1.184915 0.324070 4 6 0 0.745966 1.203422 0.232134 5 1 0 0.778451 1.224154 1.316479 6 1 0 1.230172 2.105944 -0.129655 7 1 0 0.978111 -1.317540 1.278452 8 1 0 1.895529 -2.058660 -0.106382 9 6 0 -1.459157 -0.020672 0.288282 10 1 0 -1.926324 0.072278 1.253322 11 6 0 -0.745981 1.203413 -0.232134 12 6 0 -1.444728 -1.184933 -0.324070 13 1 0 -0.978087 -1.317552 -1.278453 14 1 0 -1.895503 -2.058685 0.106381 15 1 0 -0.778468 1.224145 -1.316479 16 1 0 -1.230198 2.105928 0.129656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076190 0.000000 3 C 1.315557 2.073808 0.000000 4 C 1.509250 2.208903 2.490160 0.000000 5 H 2.142001 3.041093 2.689319 1.085030 0.000000 6 H 2.144763 2.425478 3.328912 1.086228 1.752971 7 H 2.089971 3.039844 1.070598 2.739329 2.549808 8 H 2.092124 2.420212 1.073279 3.475237 3.748235 9 C 2.974725 3.721111 3.128799 2.522722 2.759289 10 H 3.721110 4.596319 3.715930 3.076271 2.940513 11 C 2.522722 3.076271 3.288274 1.562515 2.173138 12 C 3.128799 3.715930 2.961272 3.288274 3.665737 13 H 2.933009 3.219926 2.907882 3.407278 4.034770 14 H 3.945007 4.582167 3.459495 4.199347 4.403567 15 H 2.759289 2.940513 3.665738 2.173138 3.058834 16 H 3.453933 4.001485 4.245321 2.174912 2.494142 6 7 8 9 10 6 H 0.000000 7 H 3.710329 0.000000 8 H 4.217484 1.818978 0.000000 9 C 3.453933 2.933015 3.945006 0.000000 10 H 4.001486 3.219932 4.582166 1.076190 0.000000 11 C 2.174913 3.407281 4.199347 1.509250 2.208903 12 C 4.245322 2.907887 3.459495 1.315556 2.073807 13 H 4.232784 3.219390 3.190714 2.089973 3.039845 14 H 5.212455 3.190721 3.796998 2.092124 2.420212 15 H 2.494144 4.034773 4.403567 2.142001 3.041093 16 H 2.473997 4.232788 5.212454 2.144764 2.425479 11 12 13 14 15 11 C 0.000000 12 C 2.490160 0.000000 13 H 2.739328 1.070602 0.000000 14 H 3.475237 1.073279 1.818982 0.000000 15 H 1.085030 2.689319 2.549807 3.748236 0.000000 16 H 1.086228 3.328912 3.710329 4.217484 1.752971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732903 3.3404642 2.2155931 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7507766561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000054 0.000000 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682910010 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.001658383 0.002087493 -0.000126079 2 1 0.000027598 0.000096509 0.000054273 3 6 0.008313881 0.000072672 -0.000185664 4 6 0.003159173 -0.000968417 0.001925111 5 1 -0.000723546 -0.000253851 -0.000648045 6 1 -0.001004388 -0.000848903 0.000498113 7 1 0.000051391 -0.000058689 0.001047237 8 1 0.001429127 -0.000126755 -0.000113262 9 6 -0.001658501 0.002088048 0.000126661 10 1 -0.000027783 0.000096705 -0.000054257 11 6 -0.003158920 -0.000968638 -0.001925214 12 6 -0.008312071 0.000071532 0.000182573 13 1 -0.000053098 -0.000058495 -0.001044652 14 1 -0.001429016 -0.000126627 0.000113150 15 1 0.000723561 -0.000253823 0.000648120 16 1 0.001004208 -0.000848761 -0.000498064 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313881 RMS 0.002011045 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010375 at pt -1 Maximum DWI gradient std dev = 0.239495572 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458770 -0.019743 -0.288353 2 1 0 1.925635 0.071649 -1.253434 3 6 0 1.444482 -1.185375 0.324431 4 6 0 0.750106 1.202930 0.232631 5 1 0 0.774994 1.224567 1.315032 6 1 0 1.224973 2.105789 -0.131510 7 1 0 0.975258 -1.316388 1.280311 8 1 0 1.900309 -2.058862 -0.104294 9 6 0 -1.458770 -0.019761 0.288353 10 1 0 -1.925636 0.071624 1.253435 11 6 0 -0.750122 1.202920 -0.232631 12 6 0 -1.444466 -1.185393 -0.324432 13 1 0 -0.975244 -1.316400 -1.280311 14 1 0 -1.900282 -2.058886 0.104294 15 1 0 -0.775009 1.224557 -1.315032 16 1 0 -1.225000 2.105773 0.131511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 C 1.316969 2.073952 0.000000 4 C 1.506173 2.206820 2.488892 0.000000 5 H 2.141658 3.041417 2.690227 1.082903 0.000000 6 H 2.144095 2.426390 3.329838 1.083168 1.752574 7 H 2.091837 3.041337 1.072866 2.737752 2.549071 8 H 2.094479 2.420793 1.074506 3.475021 3.749897 9 C 2.973993 3.720170 3.128710 2.525314 2.755381 10 H 3.720170 4.595289 3.714941 3.079202 2.937086 11 C 2.525314 3.079202 3.290981 1.570717 2.172949 12 C 3.128710 3.714940 2.960919 3.290981 3.663571 13 H 2.930824 3.215976 2.906448 3.407763 4.031829 14 H 3.949115 4.584784 3.463947 4.204815 4.405003 15 H 2.755381 2.937086 3.663571 2.172949 3.052826 16 H 3.449163 3.997779 4.242052 2.174028 2.485402 6 7 8 9 10 6 H 0.000000 7 H 3.710376 0.000000 8 H 4.219139 1.823217 0.000000 9 C 3.449163 2.930821 3.949116 0.000000 10 H 3.997778 3.215973 4.584785 1.075963 0.000000 11 C 2.174027 3.407762 4.204816 1.506173 2.206820 12 C 4.242052 2.906445 3.463947 1.316969 2.073953 13 H 4.227537 3.218888 3.194225 2.091835 3.041335 14 H 5.212230 3.194221 3.806311 2.094479 2.420794 15 H 2.485401 4.031829 4.405004 2.141658 3.041417 16 H 2.464051 4.227536 5.212230 2.144095 2.426390 11 12 13 14 15 11 C 0.000000 12 C 2.488892 0.000000 13 H 2.737752 1.072864 0.000000 14 H 3.475021 1.074506 1.823215 0.000000 15 H 1.082903 2.690227 2.549071 3.749897 0.000000 16 H 1.083168 3.329839 3.710375 4.219139 1.752574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730572 3.3382226 2.2147966 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7073290605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682931152 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.002619916 -0.000213578 0.000611695 2 1 0.000199945 0.000239189 -0.000054610 3 6 0.008047060 0.000991511 0.000359603 4 6 -0.002375828 -0.001791663 0.000635405 5 1 0.000165112 -0.000229040 0.000683129 6 1 0.000568752 0.000547625 0.000141651 7 1 0.001016208 -0.000093494 -0.000446710 8 1 0.000613328 0.000549534 0.000200409 9 6 -0.002619888 -0.000213953 -0.000611914 10 1 -0.000199851 0.000239102 0.000054577 11 6 0.002375744 -0.001791544 -0.000635355 12 6 -0.008048118 0.000992020 -0.000357878 13 1 -0.001015221 -0.000093685 0.000445171 14 1 -0.000613373 0.000549471 -0.000200339 15 1 -0.000165111 -0.000229055 -0.000683156 16 1 -0.000568675 0.000547559 -0.000141679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008048118 RMS 0.001889282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000565143 Magnitude of corrector gradient = 0.0129901605 Magnitude of analytic gradient = 0.0130893298 Magnitude of difference = 0.0061270726 Angle between gradients (degrees)= 27.1726 Pt 18 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002288 at pt 57 Maximum DWI gradient std dev = 0.067278737 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459081 -0.020538 -0.288420 2 1 0 1.925548 0.071874 -1.253781 3 6 0 1.444930 -1.184895 0.323986 4 6 0 0.746819 1.203296 0.232099 5 1 0 0.777958 1.224171 1.316125 6 1 0 1.229713 2.105689 -0.129845 7 1 0 0.978191 -1.316805 1.279101 8 1 0 1.895444 -2.058759 -0.106401 9 6 0 -1.459081 -0.020557 0.288420 10 1 0 -1.925549 0.071849 1.253781 11 6 0 -0.746834 1.203287 -0.232099 12 6 0 -1.444915 -1.184913 -0.323986 13 1 0 -0.978170 -1.316818 -1.279101 14 1 0 -1.895418 -2.058784 0.106400 15 1 0 -0.777974 1.224161 -1.316125 16 1 0 -1.229740 2.105673 0.129845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.315663 2.073599 0.000000 4 C 1.508651 2.208474 2.489831 0.000000 5 H 2.141914 3.041245 2.689385 1.084674 0.000000 6 H 2.144434 2.425659 3.328697 1.085588 1.752708 7 H 2.090140 3.039968 1.071210 2.738732 2.549122 8 H 2.092341 2.420121 1.073236 3.474900 3.748331 9 C 2.974628 3.720570 3.128934 2.523288 2.758599 10 H 3.720570 4.595522 3.715381 3.076615 2.939504 11 C 2.523288 3.076614 3.288841 1.564123 2.173114 12 C 3.128934 3.715381 2.961599 3.288840 3.665353 13 H 2.932913 3.218801 2.908385 3.407387 4.034328 14 H 3.944996 4.581438 3.459617 4.199807 4.403199 15 H 2.758599 2.939504 3.665354 2.173115 3.057722 16 H 3.453328 4.000825 4.244925 2.175206 2.493021 6 7 8 9 10 6 H 0.000000 7 H 3.709697 0.000000 8 H 4.217390 1.819743 0.000000 9 C 3.453328 2.932917 3.944996 0.000000 10 H 4.000825 3.218806 4.581438 1.076129 0.000000 11 C 2.175207 3.407389 4.199807 1.508651 2.208475 12 C 4.244925 2.908389 3.459616 1.315663 2.073598 13 H 4.231913 3.220519 3.191137 2.090141 3.039969 14 H 5.212013 3.191142 3.796830 2.092341 2.420121 15 H 2.493022 4.034331 4.403199 2.141914 3.041245 16 H 2.473124 4.231915 5.212013 2.144434 2.425659 11 12 13 14 15 11 C 0.000000 12 C 2.489831 0.000000 13 H 2.738732 1.071212 0.000000 14 H 3.474900 1.073236 1.819745 0.000000 15 H 1.084674 2.689385 2.549122 3.748332 0.000000 16 H 1.085588 3.328697 3.709698 4.217390 1.752708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737021 3.3397554 2.2154572 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7469030358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000023 0.000000 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682929864 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.001807900 0.001782055 -0.000129472 2 1 0.000063176 0.000144078 0.000011625 3 6 0.008032343 0.000224801 0.000223736 4 6 0.002106907 -0.001132493 0.001814514 5 1 -0.000557257 -0.000264000 -0.000416553 6 1 -0.000756855 -0.000530626 0.000384140 7 1 0.000295360 -0.000078597 0.000652540 8 1 0.001407041 -0.000145143 -0.000113345 9 6 -0.001807981 0.001782349 0.000129787 10 1 -0.000063289 0.000144194 -0.000011628 11 6 -0.002106783 -0.001132596 -0.001814533 12 6 -0.008031329 0.000224131 -0.000225363 13 1 -0.000296301 -0.000078493 -0.000651196 14 1 -0.001406989 -0.000145098 0.000113291 15 1 0.000557270 -0.000263986 0.000416580 16 1 0.000756786 -0.000530578 -0.000384126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008032343 RMS 0.001873050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000405238 Magnitude of corrector gradient = 0.0124640337 Magnitude of analytic gradient = 0.0129768710 Magnitude of difference = 0.0054934123 Angle between gradients (degrees)= 24.8345 Pt 18 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009099 at pt 23 Maximum DWI gradient std dev = 0.220096397 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458811 -0.019807 -0.288355 2 1 0 1.925243 0.071498 -1.253697 3 6 0 1.444592 -1.185301 0.324405 4 6 0 0.749617 1.202927 0.232558 5 1 0 0.775426 1.224591 1.315212 6 1 0 1.225389 2.105700 -0.131372 7 1 0 0.976061 -1.316136 1.280465 8 1 0 1.899574 -2.059015 -0.104549 9 6 0 -1.458811 -0.019825 0.288355 10 1 0 -1.925245 0.071473 1.253697 11 6 0 -0.749632 1.202918 -0.232558 12 6 0 -1.444576 -1.185320 -0.324405 13 1 0 -0.976045 -1.316149 -1.280465 14 1 0 -1.899548 -2.059040 0.104548 15 1 0 -0.775442 1.224582 -1.315212 16 1 0 -1.225416 2.105684 0.131372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.316835 2.073879 0.000000 4 C 1.506448 2.207076 2.488988 0.000000 5 H 2.141720 3.041545 2.690179 1.083178 0.000000 6 H 2.144040 2.426394 3.329635 1.083422 1.752548 7 H 2.091582 3.041127 1.072702 2.737712 2.548874 8 H 2.094381 2.420803 1.074424 3.475099 3.749867 9 C 2.974072 3.719957 3.128798 2.524953 2.755871 10 H 3.719958 4.594919 3.714682 3.078603 2.937191 11 C 2.524953 3.078603 3.290656 1.569739 2.172986 12 C 3.128798 3.714681 2.961123 3.290656 3.663936 13 H 2.931435 3.216171 2.907269 3.407769 4.032438 14 H 3.948597 4.583999 3.463384 4.204151 4.404932 15 H 2.755871 2.937191 3.663936 2.172986 3.053576 16 H 3.449486 3.997873 4.242262 2.173928 2.486196 6 7 8 9 10 6 H 0.000000 7 H 3.710042 0.000000 8 H 4.219016 1.822913 0.000000 9 C 3.449486 2.931434 3.948597 0.000000 10 H 3.997873 3.216170 4.584000 1.076003 0.000000 11 C 2.173928 3.407769 4.204152 1.506448 2.207076 12 C 4.242262 2.907268 3.463384 1.316835 2.073879 13 H 4.227975 3.220106 3.194342 2.091581 3.041126 14 H 5.212096 3.194341 3.804872 2.094381 2.420803 15 H 2.486196 4.032438 4.404933 2.141720 3.041545 16 H 2.464849 4.227975 5.212096 2.144040 2.426393 11 12 13 14 15 11 C 0.000000 12 C 2.488988 0.000000 13 H 2.737712 1.072701 0.000000 14 H 3.475099 1.074424 1.822911 0.000000 15 H 1.083178 2.690179 2.548874 3.749867 0.000000 16 H 1.083422 3.329635 3.710041 4.219016 1.752548 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731883 3.3383847 2.2149358 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7130955679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000116 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682939993 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 0.002500969 -0.000053439 0.000486725 2 1 0.000181919 0.000245435 -0.000032361 3 6 0.008066366 0.000905020 0.000366588 4 6 -0.001749875 -0.001706368 0.000824291 5 1 0.000061937 -0.000242656 0.000508830 6 1 0.000426232 0.000443564 0.000164460 7 1 0.000927763 -0.000109269 -0.000341711 8 1 0.000688161 0.000517789 0.000181241 9 6 -0.002500964 -0.000053665 -0.000486842 10 1 -0.000181885 0.000245393 0.000032342 11 6 0.001749868 -0.001706306 -0.000824267 12 6 -0.008066920 0.000905252 -0.000365617 13 1 -0.000927245 -0.000109385 0.000340834 14 1 -0.000688183 0.000517756 -0.000181201 15 1 -0.000061929 -0.000242661 -0.000508839 16 1 -0.000426214 0.000443539 -0.000164474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066920 RMS 0.001845675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000309886 Magnitude of corrector gradient = 0.0126101603 Magnitude of analytic gradient = 0.0127872129 Magnitude of difference = 0.0045709815 Angle between gradients (degrees)= 20.7218 Pt 18 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004098 at pt 38 Maximum DWI gradient std dev = 0.092083362 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459070 -0.020460 -0.288396 2 1 0 1.925393 0.071702 -1.253858 3 6 0 1.444989 -1.184917 0.324055 4 6 0 0.747200 1.203240 0.232167 5 1 0 0.777624 1.224299 1.315986 6 1 0 1.229286 2.105662 -0.130052 7 1 0 0.977977 -1.316596 1.279420 8 1 0 1.895535 -2.058909 -0.106285 9 6 0 -1.459070 -0.020479 0.288395 10 1 0 -1.925395 0.071677 1.253858 11 6 0 -0.747215 1.203230 -0.232167 12 6 0 -1.444974 -1.184936 -0.324055 13 1 0 -0.977956 -1.316608 -1.279420 14 1 0 -1.895509 -2.058934 0.106284 15 1 0 -0.777640 1.224290 -1.315986 16 1 0 -1.229313 2.105646 0.130052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076137 0.000000 3 C 1.315772 2.073570 0.000000 4 C 1.508372 2.208345 2.489708 0.000000 5 H 2.141923 3.041373 2.689540 1.084450 0.000000 6 H 2.144357 2.425799 3.328761 1.085346 1.752662 7 H 2.090326 3.040143 1.071523 2.738534 2.549044 8 H 2.092592 2.420190 1.073334 3.474887 3.748605 9 C 2.974596 3.720435 3.129017 2.523544 2.758299 10 H 3.720435 4.595347 3.715246 3.076857 2.939168 11 C 2.523544 3.076857 3.289132 1.564891 2.173098 12 C 3.129017 3.715246 2.961745 3.289132 3.665255 13 H 2.932785 3.218307 2.908460 3.407447 4.034155 14 H 3.945167 4.581363 3.459806 4.200182 4.403253 15 H 2.758299 2.939168 3.665255 2.173099 3.057143 16 H 3.452945 4.000539 4.244684 2.175171 2.492190 6 7 8 9 10 6 H 0.000000 7 H 3.709665 0.000000 8 H 4.217595 1.820198 0.000000 9 C 3.452945 2.932788 3.945167 0.000000 10 H 4.000539 3.218310 4.581363 1.076137 0.000000 11 C 2.175171 3.407449 4.200182 1.508372 2.208345 12 C 4.244684 2.908463 3.459805 1.315771 2.073569 13 H 4.231418 3.220767 3.191271 2.090327 3.040144 14 H 5.211915 3.191274 3.796998 2.092592 2.420190 15 H 2.492190 4.034157 4.403253 2.141923 3.041373 16 H 2.472320 4.231420 5.211914 2.144357 2.425799 11 12 13 14 15 11 C 0.000000 12 C 2.489708 0.000000 13 H 2.738534 1.071525 0.000000 14 H 3.474887 1.073334 1.820199 0.000000 15 H 1.084450 2.689540 2.549044 3.748605 0.000000 16 H 1.085346 3.328761 3.709665 4.217595 1.752662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736656 3.3394177 2.2153474 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7411726692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000018 0.000000 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682937715 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.001903791 0.001576461 -0.000095539 2 1 0.000066196 0.000167308 0.000018241 3 6 0.007922148 0.000281876 0.000358525 4 6 0.001615996 -0.001177037 0.001659529 5 1 -0.000472843 -0.000270668 -0.000276123 6 1 -0.000630328 -0.000420266 0.000361321 7 1 0.000424738 -0.000077394 0.000451022 8 1 0.001358347 -0.000080201 -0.000081886 9 6 -0.001903855 0.001576636 0.000095739 10 1 -0.000066273 0.000167382 -0.000018245 11 6 -0.001615920 -0.001177098 -0.001659526 12 6 -0.007921532 0.000281433 -0.000359467 13 1 -0.000425301 -0.000077344 -0.000450269 14 1 -0.001358317 -0.000080184 0.000081861 15 1 0.000472855 -0.000270659 0.000276135 16 1 0.000630297 -0.000420245 -0.000361317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007922148 RMS 0.001816498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000241112 Magnitude of corrector gradient = 0.0123466210 Magnitude of analytic gradient = 0.0125850681 Magnitude of difference = 0.0041973167 Angle between gradients (degrees)= 19.3534 Pt 18 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009007 at pt 24 Maximum DWI gradient std dev = 0.206300925 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458852 -0.019857 -0.288357 2 1 0 1.925109 0.071455 -1.253799 3 6 0 1.444653 -1.185255 0.324387 4 6 0 0.749345 1.202934 0.232509 5 1 0 0.775698 1.224604 1.315310 6 1 0 1.225666 2.105686 -0.131307 7 1 0 0.976468 -1.316063 1.280452 8 1 0 1.899106 -2.059083 -0.104719 9 6 0 -1.458852 -0.019875 0.288357 10 1 0 -1.925110 0.071431 1.253799 11 6 0 -0.749361 1.202925 -0.232509 12 6 0 -1.444638 -1.185274 -0.324387 13 1 0 -0.976451 -1.316076 -1.280452 14 1 0 -1.899079 -2.059108 0.104719 15 1 0 -0.775714 1.224594 -1.315310 16 1 0 -1.225693 2.105671 0.131307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 C 1.316743 2.073844 0.000000 4 C 1.506625 2.207210 2.489045 0.000000 5 H 2.141759 3.041582 2.690140 1.083338 0.000000 6 H 2.144055 2.426377 3.329551 1.083607 1.752563 7 H 2.091413 3.040979 1.072553 2.737722 2.548826 8 H 2.094276 2.420796 1.074353 3.475116 3.749817 9 C 2.974155 3.719917 3.128858 2.524781 2.756188 10 H 3.719917 4.594805 3.714616 3.078318 2.937338 11 C 2.524781 3.078318 3.290476 1.569191 2.173020 12 C 3.128858 3.714615 2.961234 3.290476 3.664152 13 H 2.931747 3.216365 2.907639 3.407761 4.032748 14 H 3.948260 4.583589 3.463007 4.203736 4.404852 15 H 2.756188 2.937338 3.664152 2.173020 3.054020 16 H 3.449749 3.998013 4.242431 2.173925 2.486706 6 7 8 9 10 6 H 0.000000 7 H 3.709924 0.000000 8 H 4.218949 1.822646 0.000000 9 C 3.449749 2.931747 3.948260 0.000000 10 H 3.998013 3.216365 4.583589 1.076016 0.000000 11 C 2.173925 3.407761 4.203737 1.506625 2.207210 12 C 4.242431 2.907640 3.463007 1.316743 2.073844 13 H 4.228275 3.220578 3.194250 2.091413 3.040979 14 H 5.212030 3.194251 3.803955 2.094276 2.420797 15 H 2.486706 4.032749 4.404853 2.141759 3.041581 16 H 2.465386 4.228275 5.212030 2.144055 2.426377 11 12 13 14 15 11 C 0.000000 12 C 2.489045 0.000000 13 H 2.737721 1.072552 0.000000 14 H 3.475116 1.074353 1.822645 0.000000 15 H 1.083338 2.690140 2.548826 3.749817 0.000000 16 H 1.083607 3.329551 3.709924 4.218949 1.752563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732621 3.3384557 2.2149897 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7161036328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682944114 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.002427796 0.000072986 0.000420579 2 1 0.000172712 0.000243093 -0.000026011 3 6 0.008080214 0.000846195 0.000339433 4 6 -0.001382194 -0.001643606 0.000926913 5 1 0.000001425 -0.000248524 0.000407210 6 1 0.000330526 0.000360105 0.000185765 7 1 0.000860197 -0.000114971 -0.000243239 8 1 0.000744835 0.000484795 0.000163522 9 6 -0.002427803 0.000072850 -0.000420631 10 1 -0.000172708 0.000243076 0.000026000 11 6 0.001382218 -0.001643570 -0.000926900 12 6 -0.008080493 0.000846273 -0.000338897 13 1 -0.000859934 -0.000115047 0.000242736 14 1 -0.000744846 0.000484775 -0.000163496 15 1 -0.000001415 -0.000248525 -0.000407211 16 1 -0.000330529 0.000360095 -0.000185773 ------------------------------------------------------------------- Cartesian Forces: Max 0.008080493 RMS 0.001824485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000195934 Magnitude of corrector gradient = 0.0124467041 Magnitude of analytic gradient = 0.0126404002 Magnitude of difference = 0.0036476069 Angle between gradients (degrees)= 16.6974 Pt 18 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005071 at pt 28 Maximum DWI gradient std dev = 0.105681662 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459062 -0.020406 -0.288381 2 1 0 1.925334 0.071621 -1.253879 3 6 0 1.445012 -1.184938 0.324100 4 6 0 0.747434 1.203204 0.232207 5 1 0 0.777423 1.224375 1.315902 6 1 0 1.228979 2.105654 -0.130196 7 1 0 0.977765 -1.316492 1.279575 8 1 0 1.895698 -2.058986 -0.106174 9 6 0 -1.459061 -0.020425 0.288381 10 1 0 -1.925335 0.071596 1.253879 11 6 0 -0.747450 1.203194 -0.232207 12 6 0 -1.444996 -1.184957 -0.324100 13 1 0 -0.977746 -1.316505 -1.279574 14 1 0 -1.895671 -2.059010 0.106173 15 1 0 -0.777439 1.224366 -1.315901 16 1 0 -1.229007 2.105639 0.130196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076135 0.000000 3 C 1.315852 2.073565 0.000000 4 C 1.508193 2.208253 2.489634 0.000000 5 H 2.141923 3.041433 2.689635 1.084316 0.000000 6 H 2.144316 2.425874 3.328822 1.085191 1.752642 7 H 2.090448 3.040252 1.071708 2.738412 2.549012 8 H 2.092764 2.420246 1.073412 3.474894 3.748772 9 C 2.974575 3.720373 3.129059 2.523697 2.758113 10 H 3.720373 4.595270 3.715186 3.077019 2.938988 11 C 2.523697 3.077019 3.289307 1.565362 2.173091 12 C 3.129058 3.715186 2.961809 3.289307 3.665192 13 H 2.932638 3.217985 2.908408 3.407442 4.034003 14 H 3.945354 4.581421 3.460008 4.200468 4.403351 15 H 2.758113 2.938988 3.665193 2.173091 3.056793 16 H 3.452677 4.000345 4.244510 2.175112 2.491642 6 7 8 9 10 6 H 0.000000 7 H 3.709670 0.000000 8 H 4.217739 1.820493 0.000000 9 C 3.452677 2.932640 3.945353 0.000000 10 H 4.000345 3.217987 4.581421 1.076135 0.000000 11 C 2.175112 3.407443 4.200468 1.508193 2.208253 12 C 4.244510 2.908410 3.460008 1.315852 2.073564 13 H 4.231062 3.220756 3.191367 2.090448 3.040253 14 H 5.211885 3.191370 3.797311 2.092764 2.420246 15 H 2.491643 4.034005 4.403351 2.141923 3.041433 16 H 2.471740 4.231063 5.211885 2.144316 2.425874 11 12 13 14 15 11 C 0.000000 12 C 2.489634 0.000000 13 H 2.738411 1.071708 0.000000 14 H 3.474894 1.073412 1.820494 0.000000 15 H 1.084316 2.689635 2.549013 3.748773 0.000000 16 H 1.085191 3.328822 3.709670 4.217739 1.752642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736400 3.3392274 2.2152808 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7376516600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682941775 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.001964837 0.001434773 -0.000061595 2 1 0.000072365 0.000180707 0.000019034 3 6 0.007868029 0.000324390 0.000422283 4 6 0.001306459 -0.001206557 0.001564695 5 1 -0.000421056 -0.000273365 -0.000192806 6 1 -0.000545477 -0.000350914 0.000347602 7 1 0.000503886 -0.000077316 0.000333098 8 1 0.001317486 -0.000031636 -0.000058885 9 6 -0.001964891 0.001434877 0.000061731 10 1 -0.000072421 0.000180758 -0.000019039 11 6 -0.001306403 -0.001206597 -0.001564685 12 6 -0.007867633 0.000324074 -0.000422855 13 1 -0.000504243 -0.000077296 -0.000332662 14 1 -0.001317467 -0.000031633 0.000058873 15 1 0.000421067 -0.000273359 0.000192812 16 1 0.000545462 -0.000350905 -0.000347602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868029 RMS 0.001787696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000158635 Magnitude of corrector gradient = 0.0122929976 Magnitude of analytic gradient = 0.0123855202 Magnitude of difference = 0.0033867416 Angle between gradients (degrees)= 15.7699 Pt 18 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008883 at pt 25 Maximum DWI gradient std dev = 0.196191531 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458882 -0.019895 -0.288360 2 1 0 1.925063 0.071450 -1.253845 3 6 0 1.444694 -1.185224 0.324368 4 6 0 0.749162 1.202943 0.232477 5 1 0 0.775873 1.224605 1.315371 6 1 0 1.225886 2.105679 -0.131250 7 1 0 0.976696 -1.316047 1.280400 8 1 0 1.898787 -2.059110 -0.104842 9 6 0 -1.458882 -0.019914 0.288360 10 1 0 -1.925064 0.071425 1.253845 11 6 0 -0.749178 1.202934 -0.232476 12 6 0 -1.444678 -1.185243 -0.324368 13 1 0 -0.976679 -1.316060 -1.280400 14 1 0 -1.898760 -2.059134 0.104841 15 1 0 -0.775889 1.224595 -1.315371 16 1 0 -1.225913 2.105663 0.131251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.316673 2.073822 0.000000 4 C 1.506754 2.207300 2.489086 0.000000 5 H 2.141783 3.041591 2.690108 1.083441 0.000000 6 H 2.144070 2.426347 3.329491 1.083741 1.752575 7 H 2.091297 3.040879 1.072443 2.737742 2.548817 8 H 2.094181 2.420781 1.074290 3.475113 3.749763 9 C 2.974214 3.719923 3.128896 2.524670 2.756394 10 H 3.719923 4.594779 3.714615 3.078151 2.937460 11 C 2.524670 3.078151 3.290356 1.568822 2.173035 12 C 3.128896 3.714614 2.961305 3.290356 3.664281 13 H 2.931918 3.216519 2.907824 3.407741 4.032920 14 H 3.948020 4.583344 3.462744 4.203443 4.404769 15 H 2.756394 2.937460 3.664281 2.173035 3.054304 16 H 3.449956 3.998145 4.242567 2.173953 2.487078 6 7 8 9 10 6 H 0.000000 7 H 3.709861 0.000000 8 H 4.218881 1.822440 0.000000 9 C 3.449956 2.931919 3.948020 0.000000 10 H 3.998146 3.216520 4.583344 1.076025 0.000000 11 C 2.173953 3.407742 4.203443 1.506754 2.207300 12 C 4.242567 2.907825 3.462744 1.316673 2.073822 13 H 4.228491 3.220772 3.194114 2.091296 3.040879 14 H 5.211989 3.194115 3.803332 2.094181 2.420782 15 H 2.487078 4.032921 4.404769 2.141783 3.041591 16 H 2.465811 4.228491 5.211989 2.144070 2.426346 11 12 13 14 15 11 C 0.000000 12 C 2.489086 0.000000 13 H 2.737742 1.072443 0.000000 14 H 3.475113 1.074290 1.822440 0.000000 15 H 1.083441 2.690108 2.548817 3.749763 0.000000 16 H 1.083741 3.329491 3.709860 4.218882 1.752575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6733204 3.3385062 2.2150212 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7182783158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682946394 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.002379566 0.000172823 0.000376352 2 1 0.000165674 0.000239489 -0.000022089 3 6 0.008084145 0.000804140 0.000319778 4 6 -0.001132112 -0.001600393 0.000992299 5 1 -0.000038693 -0.000252029 0.000342933 6 1 0.000260547 0.000299855 0.000201201 7 1 0.000813287 -0.000116968 -0.000170321 8 1 0.000789366 0.000453157 0.000147639 9 6 -0.002379581 0.000172740 -0.000376363 10 1 -0.000165686 0.000239487 0.000022080 11 6 0.001132148 -0.001600372 -0.000992289 12 6 -0.008084266 0.000804125 -0.000319497 13 1 -0.000813170 -0.000117022 0.000170037 14 1 -0.000789370 0.000453145 -0.000147622 15 1 0.000038703 -0.000252029 -0.000342931 16 1 -0.000260558 0.000299852 -0.000201206 ------------------------------------------------------------------- Cartesian Forces: Max 0.008084266 RMS 0.001811825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000133347 Magnitude of corrector gradient = 0.0123568866 Magnitude of analytic gradient = 0.0125526935 Magnitude of difference = 0.0030148086 Angle between gradients (degrees)= 13.8740 Pt 18 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005683 at pt 28 Maximum DWI gradient std dev = 0.114375117 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459054 -0.020365 -0.288373 2 1 0 1.925302 0.071577 -1.253885 3 6 0 1.445018 -1.184956 0.324131 4 6 0 0.747597 1.203178 0.232234 5 1 0 0.777287 1.224421 1.315846 6 1 0 1.228745 2.105651 -0.130298 7 1 0 0.977602 -1.316431 1.279664 8 1 0 1.895863 -2.059029 -0.106079 9 6 0 -1.459054 -0.020383 0.288373 10 1 0 -1.925303 0.071552 1.253885 11 6 0 -0.747613 1.203169 -0.232234 12 6 0 -1.445003 -1.184974 -0.324131 13 1 0 -0.977583 -1.316444 -1.279663 14 1 0 -1.895836 -2.059053 0.106078 15 1 0 -0.777303 1.224411 -1.315846 16 1 0 -1.228772 2.105635 0.130298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.315915 2.073568 0.000000 4 C 1.508065 2.208180 2.489584 0.000000 5 H 2.141919 3.041465 2.689695 1.084227 0.000000 6 H 2.144289 2.425922 3.328870 1.085076 1.752631 7 H 2.090532 3.040325 1.071824 2.738329 2.548993 8 H 2.092889 2.420291 1.073473 3.474905 3.748883 9 C 2.974558 3.720334 3.129081 2.523800 2.757981 10 H 3.720334 4.595223 3.715148 3.077133 2.938867 11 C 2.523800 3.077133 3.289425 1.565690 2.173091 12 C 3.129080 3.715148 2.961835 3.289424 3.665144 13 H 2.932521 3.217765 2.908341 3.407430 4.033886 14 H 3.945521 4.581505 3.460188 4.200692 4.403445 15 H 2.757981 2.938867 3.665145 2.173091 3.056559 16 H 3.452473 4.000192 4.244375 2.175053 2.491252 6 7 8 9 10 6 H 0.000000 7 H 3.709679 0.000000 8 H 4.217842 1.820696 0.000000 9 C 3.452473 2.932523 3.945521 0.000000 10 H 4.000193 3.217767 4.581505 1.076129 0.000000 11 C 2.175053 3.407431 4.200692 1.508065 2.208181 12 C 4.244375 2.908342 3.460188 1.315914 2.073568 13 H 4.230799 3.220700 3.191461 2.090532 3.040325 14 H 5.211875 3.191464 3.797630 2.092889 2.420291 15 H 2.491252 4.033887 4.403445 2.141919 3.041465 16 H 2.471295 4.230800 5.211875 2.144289 2.425922 11 12 13 14 15 11 C 0.000000 12 C 2.489584 0.000000 13 H 2.738329 1.071824 0.000000 14 H 3.474905 1.073473 1.820697 0.000000 15 H 1.084227 2.689695 2.548993 3.748883 0.000000 16 H 1.085076 3.328870 3.709679 4.217842 1.752631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736202 3.3391067 2.2152371 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7352911804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682944206 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.002006863 0.001329461 -0.000031774 2 1 0.000078849 0.000189266 0.000017682 3 6 0.007841480 0.000359147 0.000453585 4 6 0.001087230 -0.001231050 0.001501378 5 1 -0.000385670 -0.000274210 -0.000137684 6 1 -0.000482004 -0.000299630 0.000337157 7 1 0.000554984 -0.000077992 0.000258579 8 1 0.001283931 0.000005089 -0.000042057 9 6 -0.002006909 0.001329522 0.000031873 10 1 -0.000078893 0.000189303 -0.000017688 11 6 -0.001087184 -0.001231078 -0.001501366 12 6 -0.007841213 0.000358906 -0.000453944 13 1 -0.000555222 -0.000077989 -0.000258323 14 1 -0.001283919 0.000005084 0.000042054 15 1 0.000385682 -0.000274205 0.000137688 16 1 0.000481995 -0.000299625 -0.000337159 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841480 RMS 0.001771553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110532 Magnitude of corrector gradient = 0.0122629490 Magnitude of analytic gradient = 0.0122736815 Magnitude of difference = 0.0028157854 Angle between gradients (degrees)= 13.1793 Pt 18 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008783 at pt 25 Maximum DWI gradient std dev = 0.188568786 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458903 -0.019926 -0.288362 2 1 0 1.925050 0.071453 -1.253868 3 6 0 1.444724 -1.185201 0.324351 4 6 0 0.749028 1.202953 0.232453 5 1 0 0.775996 1.224602 1.315413 6 1 0 1.226069 2.105674 -0.131200 7 1 0 0.976836 -1.316050 1.280347 8 1 0 1.898549 -2.059121 -0.104936 9 6 0 -1.458903 -0.019945 0.288362 10 1 0 -1.925051 0.071428 1.253868 11 6 0 -0.749044 1.202943 -0.232453 12 6 0 -1.444708 -1.185219 -0.324352 13 1 0 -0.976818 -1.316063 -1.280346 14 1 0 -1.898522 -2.059146 0.104936 15 1 0 -0.776012 1.224592 -1.315413 16 1 0 -1.226096 2.105658 0.131200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076032 0.000000 3 C 1.316618 2.073805 0.000000 4 C 1.506853 2.207368 2.489119 0.000000 5 H 2.141800 3.041593 2.690083 1.083512 0.000000 6 H 2.144082 2.426317 3.329443 1.083844 1.752582 7 H 2.091213 3.040809 1.072365 2.737765 2.548819 8 H 2.094099 2.420763 1.074236 3.475106 3.749714 9 C 2.974257 3.719941 3.128924 2.524592 2.756539 10 H 3.719942 4.594782 3.714633 3.078041 2.937559 11 C 2.524592 3.078041 3.290270 1.568552 2.173041 12 C 3.128924 3.714633 2.961356 3.290270 3.664368 13 H 2.932020 3.216635 2.907928 3.407719 4.033027 14 H 3.947836 4.583176 3.462545 4.203222 4.404691 15 H 2.756539 2.937559 3.664369 2.173041 3.054502 16 H 3.450125 3.998265 4.242680 2.173993 2.487367 6 7 8 9 10 6 H 0.000000 7 H 3.709822 0.000000 8 H 4.218820 1.822284 0.000000 9 C 3.450125 2.932021 3.947836 0.000000 10 H 3.998265 3.216636 4.583176 1.076032 0.000000 11 C 2.173993 3.407720 4.203222 1.506853 2.207368 12 C 4.242680 2.907929 3.462545 1.316618 2.073805 13 H 4.228656 3.220857 3.193973 2.091213 3.040809 14 H 5.211963 3.193974 3.802867 2.094099 2.420763 15 H 2.487367 4.033028 4.404691 2.141800 3.041592 16 H 2.466164 4.228657 5.211963 2.144082 2.426317 11 12 13 14 15 11 C 0.000000 12 C 2.489119 0.000000 13 H 2.737764 1.072365 0.000000 14 H 3.475106 1.074236 1.822284 0.000000 15 H 1.083512 2.690083 2.548819 3.749714 0.000000 16 H 1.083844 3.329443 3.709822 4.218820 1.752582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6733641 3.3385441 2.2150416 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7198872391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682947788 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.002345107 0.000253570 0.000343470 2 1 0.000159953 0.000236214 -0.000019117 3 6 0.008081221 0.000771398 0.000309484 4 6 -0.000947516 -0.001568462 0.001038233 5 1 -0.000067611 -0.000254496 0.000298458 6 1 0.000205951 0.000253757 0.000212835 7 1 0.000780833 -0.000117242 -0.000118054 8 1 0.000825264 0.000425334 0.000134296 9 6 -0.002345126 0.000253520 -0.000343455 10 1 -0.000159974 0.000236222 0.000019109 11 6 0.000947558 -0.001568450 -0.001038224 12 6 -0.008081249 0.000771329 -0.000309357 13 1 -0.000780803 -0.000117282 0.000117900 14 1 -0.000825264 0.000425326 -0.000134284 15 1 0.000067621 -0.000254495 -0.000298455 16 1 -0.000205966 0.000253757 -0.000212839 ------------------------------------------------------------------- Cartesian Forces: Max 0.008081249 RMS 0.001803057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000094834 Magnitude of corrector gradient = 0.0123019803 Magnitude of analytic gradient = 0.0124919456 Magnitude of difference = 0.0025447632 Angle between gradients (degrees)= 11.7494 Pt 18 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006102 at pt 28 Maximum DWI gradient std dev = 0.120543710 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459048 -0.020332 -0.288368 2 1 0 1.925280 0.071551 -1.253888 3 6 0 1.445018 -1.184971 0.324154 4 6 0 0.747719 1.203159 0.232254 5 1 0 0.777187 1.224451 1.315807 6 1 0 1.228556 2.105650 -0.130376 7 1 0 0.977485 -1.316390 1.279724 8 1 0 1.896012 -2.059055 -0.105999 9 6 0 -1.459048 -0.020351 0.288368 10 1 0 -1.925281 0.071526 1.253887 11 6 0 -0.747734 1.203150 -0.232254 12 6 0 -1.445002 -1.184990 -0.324154 13 1 0 -0.977466 -1.316403 -1.279723 14 1 0 -1.895986 -2.059080 0.105999 15 1 0 -0.777203 1.224441 -1.315807 16 1 0 -1.228583 2.105634 0.130376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076124 0.000000 3 C 1.315965 2.073575 0.000000 4 C 1.507968 2.208123 2.489546 0.000000 5 H 2.141914 3.041484 2.689737 1.084163 0.000000 6 H 2.144268 2.425956 3.328909 1.084985 1.752624 7 H 2.090594 3.040375 1.071901 2.738268 2.548979 8 H 2.092985 2.420328 1.073523 3.474915 3.748962 9 C 2.974543 3.720305 3.129092 2.523875 2.757881 10 H 3.720305 4.595188 3.715118 3.077216 2.938776 11 C 2.523875 3.077215 3.289509 1.565933 2.173093 12 C 3.129092 3.715118 2.961844 3.289509 3.665105 13 H 2.932437 3.217610 2.908285 3.407423 4.033797 14 H 3.945665 4.581588 3.460341 4.200871 4.403528 15 H 2.757881 2.938776 3.665106 2.173093 3.056390 16 H 3.452309 4.000066 4.244263 2.174996 2.490952 6 7 8 9 10 6 H 0.000000 7 H 3.709686 0.000000 8 H 4.217921 1.820844 0.000000 9 C 3.452309 2.932438 3.945665 0.000000 10 H 4.000066 3.217612 4.581588 1.076124 0.000000 11 C 2.174996 3.407424 4.200871 1.507968 2.208123 12 C 4.244263 2.908287 3.460341 1.315965 2.073575 13 H 4.230600 3.220653 3.191558 2.090593 3.040375 14 H 5.211871 3.191560 3.797920 2.092986 2.420328 15 H 2.490952 4.033799 4.403528 2.141914 3.041484 16 H 2.470935 4.230601 5.211871 2.144268 2.425956 11 12 13 14 15 11 C 0.000000 12 C 2.489546 0.000000 13 H 2.738268 1.071901 0.000000 14 H 3.474916 1.073523 1.820844 0.000000 15 H 1.084163 2.689738 2.548979 3.748962 0.000000 16 H 1.084985 3.328909 3.709686 4.217921 1.752624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736042 3.3390242 2.2152070 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7336093913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682945798 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.002037613 0.001247130 -0.000006514 2 1 0.000084635 0.000195144 0.000015838 3 6 0.007829952 0.000387984 0.000468200 4 6 0.000921670 -0.001251894 0.001456067 5 1 -0.000359581 -0.000274256 -0.000098309 6 1 -0.000431799 -0.000259252 0.000328746 7 1 0.000589339 -0.000079137 0.000208668 8 1 0.001255819 0.000034361 -0.000029037 9 6 -0.002037654 0.001247165 0.000006592 10 1 -0.000084672 0.000195174 -0.000015845 11 6 -0.000921629 -0.001251915 -0.001456054 12 6 -0.007829760 0.000387789 -0.000468434 13 1 -0.000589505 -0.000079144 -0.000208519 14 1 -0.001255810 0.000034352 0.000029039 15 1 0.000359592 -0.000274251 0.000098311 16 1 0.000431792 -0.000259249 -0.000328749 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829952 RMS 0.001762081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079832 Magnitude of corrector gradient = 0.0122438490 Magnitude of analytic gradient = 0.0122080561 Magnitude of difference = 0.0023850878 Angle between gradients (degrees)= 11.1940 Pt 18 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008682 at pt 25 Maximum DWI gradient std dev = 0.182675337 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458920 -0.019952 -0.288363 2 1 0 1.925049 0.071458 -1.253882 3 6 0 1.444748 -1.185182 0.324338 4 6 0 0.748925 1.202962 0.232436 5 1 0 0.776089 1.224598 1.315445 6 1 0 1.226224 2.105670 -0.131155 7 1 0 0.976927 -1.316059 1.280300 8 1 0 1.898360 -2.059127 -0.105012 9 6 0 -1.458919 -0.019971 0.288363 10 1 0 -1.925050 0.071433 1.253881 11 6 0 -0.748940 1.202952 -0.232436 12 6 0 -1.444733 -1.185201 -0.324338 13 1 0 -0.976909 -1.316072 -1.280300 14 1 0 -1.898334 -2.059152 0.105011 15 1 0 -0.776105 1.224588 -1.315444 16 1 0 -1.226251 2.105654 0.131155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 C 1.316573 2.073791 0.000000 4 C 1.506932 2.207421 2.489146 0.000000 5 H 2.141812 3.041591 2.690063 1.083565 0.000000 6 H 2.144092 2.426292 3.329405 1.083926 1.752587 7 H 2.091152 3.040759 1.072310 2.737786 2.548825 8 H 2.094029 2.420745 1.074190 3.475097 3.749671 9 C 2.974289 3.719962 3.128945 2.524534 2.756649 10 H 3.719962 4.594794 3.714656 3.077962 2.937640 11 C 2.524534 3.077962 3.290206 1.568345 2.173043 12 C 3.128944 3.714656 2.961398 3.290205 3.664432 13 H 2.932086 3.216721 2.907992 3.407698 4.033100 14 H 3.947686 4.583049 3.462387 4.203047 4.404622 15 H 2.756649 2.937640 3.664433 2.173043 3.054649 16 H 3.450267 3.998371 4.242777 2.174036 2.487603 6 7 8 9 10 6 H 0.000000 7 H 3.709796 0.000000 8 H 4.218766 1.822163 0.000000 9 C 3.450267 2.932087 3.947686 0.000000 10 H 3.998372 3.216723 4.583049 1.076038 0.000000 11 C 2.174036 3.407699 4.203047 1.506932 2.207421 12 C 4.242777 2.907993 3.462386 1.316573 2.073791 13 H 4.228788 3.220893 3.193839 2.091151 3.040759 14 H 5.211945 3.193841 3.802499 2.094029 2.420745 15 H 2.487603 4.033101 4.404622 2.141812 3.041591 16 H 2.466463 4.228789 5.211945 2.144092 2.426292 11 12 13 14 15 11 C 0.000000 12 C 2.489146 0.000000 13 H 2.737786 1.072310 0.000000 14 H 3.475097 1.074190 1.822163 0.000000 15 H 1.083565 2.690063 2.548825 3.749672 0.000000 16 H 1.083926 3.329405 3.709796 4.218766 1.752587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6733967 3.3385730 2.2150556 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7210982559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682948694 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.002319159 0.000320146 0.000317516 2 1 0.000155166 0.000233515 -0.000016703 3 6 0.008074100 0.000744732 0.000306200 4 6 -0.000804254 -0.001543448 0.001072452 5 1 -0.000089739 -0.000256411 0.000265591 6 1 0.000161675 0.000216890 0.000221988 7 1 0.000758147 -0.000116649 -0.000080571 8 1 0.000854932 0.000401299 0.000123178 9 6 -0.002319182 0.000320116 -0.000317486 10 1 -0.000155192 0.000233528 0.000016695 11 6 0.000804299 -0.001543442 -0.001072443 12 6 -0.008074072 0.000744629 -0.000306165 13 1 -0.000758168 -0.000116681 0.000080496 14 1 -0.000854929 0.000401294 -0.000123170 15 1 0.000089750 -0.000256409 -0.000265588 16 1 -0.000161691 0.000216890 -0.000221991 ------------------------------------------------------------------- Cartesian Forces: Max 0.008074100 RMS 0.001796385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069391 Magnitude of corrector gradient = 0.0122663159 Magnitude of analytic gradient = 0.0124457174 Magnitude of difference = 0.0021777315 Angle between gradients (degrees)= 10.0772 Pt 18 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006407 at pt 28 Maximum DWI gradient std dev = 0.125222779 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459042 -0.020306 -0.288365 2 1 0 1.925262 0.071533 -1.253889 3 6 0 1.445013 -1.184984 0.324170 4 6 0 0.747813 1.203144 0.232270 5 1 0 0.777109 1.224471 1.315778 6 1 0 1.228399 2.105649 -0.130437 7 1 0 0.977402 -1.316359 1.279768 8 1 0 1.896145 -2.059073 -0.105933 9 6 0 -1.459042 -0.020324 0.288365 10 1 0 -1.925263 0.071508 1.253889 11 6 0 -0.747829 1.203135 -0.232269 12 6 0 -1.444998 -1.185003 -0.324171 13 1 0 -0.977383 -1.316372 -1.279768 14 1 0 -1.896118 -2.059098 0.105933 15 1 0 -0.777125 1.224462 -1.315778 16 1 0 -1.228426 2.105633 0.130437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076118 0.000000 3 C 1.316006 2.073583 0.000000 4 C 1.507892 2.208075 2.489516 0.000000 5 H 2.141910 3.041498 2.689769 1.084114 0.000000 6 H 2.144253 2.425982 3.328942 1.084912 1.752619 7 H 2.090640 3.040412 1.071955 2.738222 2.548967 8 H 2.093063 2.420358 1.073564 3.474926 3.749022 9 C 2.974531 3.720282 3.129098 2.523932 2.757801 10 H 3.720282 4.595159 3.715092 3.077278 2.938702 11 C 2.523932 3.077278 3.289573 1.566123 2.173094 12 C 3.129097 3.715092 2.961842 3.289573 3.665072 13 H 2.932377 3.217499 2.908244 3.407421 4.033731 14 H 3.945788 4.581664 3.460471 4.201018 4.403600 15 H 2.757801 2.938702 3.665072 2.173095 3.056260 16 H 3.452173 3.999958 4.244169 2.174943 2.490712 6 7 8 9 10 6 H 0.000000 7 H 3.709692 0.000000 8 H 4.217985 1.820956 0.000000 9 C 3.452173 2.932379 3.945788 0.000000 10 H 3.999958 3.217500 4.581664 1.076118 0.000000 11 C 2.174943 3.407422 4.201018 1.507892 2.208075 12 C 4.244169 2.908246 3.460471 1.316006 2.073583 13 H 4.230444 3.220623 3.191654 2.090640 3.040411 14 H 5.211870 3.191656 3.798177 2.093063 2.420358 15 H 2.490712 4.033732 4.403600 2.141910 3.041498 16 H 2.470636 4.230445 5.211870 2.144253 2.425982 11 12 13 14 15 11 C 0.000000 12 C 2.489516 0.000000 13 H 2.738222 1.071955 0.000000 14 H 3.474926 1.073564 1.820956 0.000000 15 H 1.084114 2.689769 2.548967 3.749022 0.000000 16 H 1.084912 3.328942 3.709692 4.217985 1.752619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735913 3.3389651 2.2151857 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7323633683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682946903 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.002061079 0.001180539 0.000014766 2 1 0.000089588 0.000199403 0.000014008 3 6 0.007827016 0.000412132 0.000473676 4 6 0.000791404 -0.001269692 0.001422041 5 1 -0.000339307 -0.000273958 -0.000068590 6 1 -0.000390783 -0.000226374 0.000321802 7 1 0.000613157 -0.000080537 0.000173788 8 1 0.001231842 0.000058566 -0.000018530 9 6 -0.002061117 0.001180557 -0.000014702 10 1 -0.000089622 0.000199428 -0.000014015 11 6 -0.000791365 -0.001269709 -0.001422028 12 6 -0.007826871 0.000411964 -0.000473834 13 1 -0.000613281 -0.000080550 -0.000173704 14 1 -0.001231836 0.000058555 0.000018534 15 1 0.000339318 -0.000273953 0.000068592 16 1 0.000390776 -0.000226371 -0.000321806 ------------------------------------------------------------------- Cartesian Forces: Max 0.007827016 RMS 0.001756443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059054 Magnitude of corrector gradient = 0.0122306487 Magnitude of analytic gradient = 0.0121689952 Magnitude of difference = 0.0020456149 Angle between gradients (degrees)= 9.6141 Pt 18 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008587 at pt 25 Maximum DWI gradient std dev = 0.178013051 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458932 -0.019974 -0.288364 2 1 0 1.925052 0.071462 -1.253890 3 6 0 1.444768 -1.185168 0.324327 4 6 0 0.748843 1.202971 0.232422 5 1 0 0.776163 1.224594 1.315469 6 1 0 1.226357 2.105667 -0.131116 7 1 0 0.976989 -1.316070 1.280262 8 1 0 1.898205 -2.059130 -0.105074 9 6 0 -1.458932 -0.019993 0.288363 10 1 0 -1.925054 0.071437 1.253889 11 6 0 -0.748858 1.202961 -0.232422 12 6 0 -1.444753 -1.185186 -0.324327 13 1 0 -0.976971 -1.316083 -1.280261 14 1 0 -1.898178 -2.059155 0.105073 15 1 0 -0.776179 1.224584 -1.315469 16 1 0 -1.226384 2.105651 0.131116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 C 1.316535 2.073778 0.000000 4 C 1.506997 2.207466 2.489169 0.000000 5 H 2.141822 3.041589 2.690046 1.083607 0.000000 6 H 2.144101 2.426270 3.329373 1.083993 1.752590 7 H 2.091105 3.040722 1.072271 2.737807 2.548832 8 H 2.093970 2.420727 1.074151 3.475088 3.749635 9 C 2.974314 3.719981 3.128961 2.524488 2.756735 10 H 3.719981 4.594809 3.714679 3.077903 2.937709 11 C 2.524488 3.077903 3.290156 1.568180 2.173045 12 C 3.128961 3.714679 2.961433 3.290156 3.664483 13 H 2.932129 3.216786 2.908034 3.407679 4.033154 14 H 3.947561 4.582947 3.462256 4.202904 4.404561 15 H 2.756736 2.937709 3.664483 2.173045 3.054766 16 H 3.450387 3.998465 4.242862 2.174078 2.487800 6 7 8 9 10 6 H 0.000000 7 H 3.709778 0.000000 8 H 4.218719 1.822068 0.000000 9 C 3.450387 2.932130 3.947561 0.000000 10 H 3.998465 3.216788 4.582947 1.076043 0.000000 11 C 2.174078 3.407680 4.202904 1.506997 2.207466 12 C 4.242861 2.908035 3.462256 1.316535 2.073778 13 H 4.228896 3.220906 3.193716 2.091104 3.040722 14 H 5.211933 3.193717 3.802195 2.093970 2.420727 15 H 2.487800 4.033155 4.404561 2.141822 3.041589 16 H 2.466720 4.228897 5.211933 2.144101 2.426270 11 12 13 14 15 11 C 0.000000 12 C 2.489169 0.000000 13 H 2.737806 1.072271 0.000000 14 H 3.475088 1.074151 1.822068 0.000000 15 H 1.083607 2.690046 2.548832 3.749635 0.000000 16 H 1.083993 3.329373 3.709778 4.218719 1.752590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734212 3.3385956 2.2150657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7220279483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000012 0.000000 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682949306 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 0.002298926 0.000375927 0.000296291 2 1 0.000151093 0.000231327 -0.000014670 3 6 0.008064641 0.000722501 0.000307473 4 6 -0.000689291 -0.001523156 0.001098984 5 1 -0.000107399 -0.000257964 0.000240136 6 1 0.000124890 0.000186560 0.000229403 7 1 0.000742057 -0.000115624 -0.000053357 8 1 0.000879926 0.000380504 0.000113840 9 6 -0.002298950 0.000375909 -0.000296251 10 1 -0.000151122 0.000231343 0.000014663 11 6 0.000689337 -0.001523153 -0.001098975 12 6 -0.008064581 0.000722379 -0.000307492 13 1 -0.000742109 -0.000115652 0.000053328 14 1 -0.000879922 0.000380501 -0.000113834 15 1 0.000107409 -0.000257962 -0.000240133 16 1 -0.000124906 0.000186561 -0.000229406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008064641 RMS 0.001791017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051768 Magnitude of corrector gradient = 0.0122422474 Magnitude of analytic gradient = 0.0124085276 Magnitude of difference = 0.0018813645 Angle between gradients (degrees)= 8.7201 Pt 18 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006638 at pt 27 Maximum DWI gradient std dev = 0.128927964 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459037 -0.020283 -0.288363 2 1 0 1.925246 0.071521 -1.253890 3 6 0 1.445007 -1.184995 0.324184 4 6 0 0.747889 1.203132 0.232282 5 1 0 0.777046 1.224487 1.315755 6 1 0 1.228266 2.105649 -0.130487 7 1 0 0.977343 -1.316335 1.279804 8 1 0 1.896261 -2.059086 -0.105877 9 6 0 -1.459037 -0.020302 0.288363 10 1 0 -1.925248 0.071496 1.253890 11 6 0 -0.747904 1.203122 -0.232281 12 6 0 -1.444992 -1.185014 -0.324184 13 1 0 -0.977324 -1.316347 -1.279803 14 1 0 -1.896234 -2.059110 0.105877 15 1 0 -0.777062 1.224477 -1.315755 16 1 0 -1.228293 2.105633 0.130488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076114 0.000000 3 C 1.316041 2.073591 0.000000 4 C 1.507829 2.208035 2.489492 0.000000 5 H 2.141906 3.041508 2.689793 1.084076 0.000000 6 H 2.144241 2.426003 3.328970 1.084851 1.752616 7 H 2.090676 3.040439 1.071993 2.738186 2.548957 8 H 2.093127 2.420384 1.073600 3.474935 3.749070 9 C 2.974520 3.720262 3.129099 2.523976 2.757734 10 H 3.720263 4.595135 3.715069 3.077327 2.938640 11 C 2.523976 3.077326 3.289622 1.566274 2.173096 12 C 3.129099 3.715069 2.961836 3.289622 3.665043 13 H 2.932335 3.217416 2.908215 3.407423 4.033679 14 H 3.945895 4.581733 3.460582 4.201141 4.403662 15 H 2.757734 2.938640 3.665043 2.173096 3.056156 16 H 3.452057 3.999865 4.244088 2.174894 2.490514 6 7 8 9 10 6 H 0.000000 7 H 3.709697 0.000000 8 H 4.218037 1.821044 0.000000 9 C 3.452057 2.932337 3.945895 0.000000 10 H 3.999865 3.217418 4.581733 1.076114 0.000000 11 C 2.174894 3.407424 4.201141 1.507829 2.208035 12 C 4.244088 2.908217 3.460582 1.316041 2.073591 13 H 4.230320 3.220607 3.191748 2.090676 3.040439 14 H 5.211870 3.191750 3.798402 2.093127 2.420384 15 H 2.490514 4.033681 4.403662 2.141906 3.041508 16 H 2.470382 4.230321 5.211870 2.144241 2.426003 11 12 13 14 15 11 C 0.000000 12 C 2.489492 0.000000 13 H 2.738185 1.071993 0.000000 14 H 3.474935 1.073600 1.821044 0.000000 15 H 1.084076 2.689793 2.548957 3.749070 0.000000 16 H 1.084851 3.328970 3.709697 4.218037 1.752616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735809 3.3389213 2.2151702 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7314128373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682947702 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.002079551 0.001125406 0.000032788 2 1 0.000093795 0.000202615 0.000012332 3 6 0.007829053 0.000432528 0.000473978 4 6 0.000685919 -0.001284957 0.001395567 5 1 -0.000322964 -0.000273518 -0.000045239 6 1 -0.000356555 -0.000199007 0.000315974 7 1 0.000630080 -0.000082042 0.000148614 8 1 0.001211131 0.000079055 -0.000009808 9 6 -0.002079586 0.001125415 -0.000032732 10 1 -0.000093826 0.000202636 -0.000012339 11 6 -0.000685881 -0.001284971 -0.001395555 12 6 -0.007828935 0.000432376 -0.000474090 13 1 -0.000630179 -0.000082059 -0.000148568 14 1 -0.001211125 0.000079042 0.000009813 15 1 0.000322975 -0.000273514 0.000045241 16 1 0.000356549 -0.000199005 -0.000315978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829053 RMS 0.001753129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044413 Magnitude of corrector gradient = 0.0122209729 Magnitude of analytic gradient = 0.0121460350 Magnitude of difference = 0.0017698208 Angle between gradients (degrees)= 8.3229 Pt 18 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008506 at pt 26 Maximum DWI gradient std dev = 0.174248542 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458942 -0.019993 -0.288364 2 1 0 1.925058 0.071465 -1.253895 3 6 0 1.444786 -1.185155 0.324317 4 6 0 0.748776 1.202978 0.232412 5 1 0 0.776223 1.224590 1.315488 6 1 0 1.226472 2.105665 -0.131082 7 1 0 0.977032 -1.316081 1.280230 8 1 0 1.898074 -2.059132 -0.105126 9 6 0 -1.458942 -0.020012 0.288364 10 1 0 -1.925060 0.071440 1.253894 11 6 0 -0.748791 1.202969 -0.232411 12 6 0 -1.444770 -1.185174 -0.324318 13 1 0 -0.977014 -1.316093 -1.280229 14 1 0 -1.898048 -2.059156 0.105126 15 1 0 -0.776239 1.224581 -1.315488 16 1 0 -1.226499 2.105649 0.131082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076048 0.000000 3 C 1.316503 2.073767 0.000000 4 C 1.507051 2.207503 2.489188 0.000000 5 H 2.141830 3.041587 2.690032 1.083640 0.000000 6 H 2.144109 2.426252 3.329346 1.084049 1.752592 7 H 2.091068 3.040694 1.072242 2.737825 2.548839 8 H 2.093919 2.420710 1.074117 3.475080 3.749603 9 C 2.974334 3.719998 3.128975 2.524451 2.756806 10 H 3.719998 4.594825 3.714701 3.077857 2.937767 11 C 2.524451 3.077857 3.290116 1.568046 2.173046 12 C 3.128975 3.714700 2.961463 3.290116 3.664524 13 H 2.932158 3.216836 2.908063 3.407661 4.033195 14 H 3.947455 4.582862 3.462146 4.202785 4.404508 15 H 2.756807 2.937767 3.664525 2.173046 3.054861 16 H 3.450491 3.998547 4.242935 2.174119 2.487967 6 7 8 9 10 6 H 0.000000 7 H 3.709766 0.000000 8 H 4.218679 1.821992 0.000000 9 C 3.450491 2.932160 3.947455 0.000000 10 H 3.998547 3.216837 4.582862 1.076048 0.000000 11 C 2.174119 3.407662 4.202785 1.507051 2.207503 12 C 4.242935 2.908064 3.462146 1.316503 2.073767 13 H 4.228986 3.220907 3.193603 2.091068 3.040694 14 H 5.211924 3.193605 3.801940 2.093919 2.420710 15 H 2.487967 4.033196 4.404508 2.141830 3.041587 16 H 2.466942 4.228986 5.211924 2.144109 2.426252 11 12 13 14 15 11 C 0.000000 12 C 2.489188 0.000000 13 H 2.737824 1.072242 0.000000 14 H 3.475080 1.074117 1.821992 0.000000 15 H 1.083640 2.690032 2.548839 3.749604 0.000000 16 H 1.084049 3.329346 3.709766 4.218679 1.752592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734398 3.3386137 2.2150732 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7227558381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682949731 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.002282724 0.000423256 0.000278554 2 1 0.000147595 0.000229542 -0.000012932 3 6 0.008054098 0.000703698 0.000311478 4 6 -0.000594823 -0.001506322 0.001120176 5 1 -0.000121909 -0.000259254 0.000219739 6 1 0.000093826 0.000161131 0.000235535 7 1 0.000730461 -0.000114401 -0.000033264 8 1 0.000901276 0.000362425 0.000105912 9 6 -0.002282751 0.000423246 -0.000278508 10 1 -0.000147625 0.000229561 0.000012924 11 6 0.000594870 -0.001506320 -0.001120166 12 6 -0.008054018 0.000703563 -0.000311529 13 1 -0.000730531 -0.000114426 0.000033262 14 1 -0.000901270 0.000362421 -0.000105907 15 1 0.000121920 -0.000259252 -0.000219736 16 1 -0.000093842 0.000161131 -0.000235538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054098 RMS 0.001786560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039153 Magnitude of corrector gradient = 0.0122255680 Magnitude of analytic gradient = 0.0123776541 Magnitude of difference = 0.0016363323 Angle between gradients (degrees)= 7.5941 Pt 18 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006825 at pt 27 Maximum DWI gradient std dev = 0.131947890 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459033 -0.020265 -0.288362 2 1 0 1.925233 0.071513 -1.253891 3 6 0 1.445000 -1.185005 0.324194 4 6 0 0.747951 1.203121 0.232291 5 1 0 0.776993 1.224498 1.315736 6 1 0 1.228152 2.105649 -0.130529 7 1 0 0.977301 -1.316314 1.279832 8 1 0 1.896363 -2.059095 -0.105830 9 6 0 -1.459033 -0.020284 0.288362 10 1 0 -1.925234 0.071488 1.253891 11 6 0 -0.747966 1.203111 -0.232291 12 6 0 -1.444984 -1.185023 -0.324194 13 1 0 -0.977282 -1.316327 -1.279832 14 1 0 -1.896337 -2.059119 0.105829 15 1 0 -0.777009 1.224489 -1.315736 16 1 0 -1.228179 2.105633 0.130530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076110 0.000000 3 C 1.316071 2.073599 0.000000 4 C 1.507777 2.208001 2.489471 0.000000 5 H 2.141902 3.041515 2.689813 1.084045 0.000000 6 H 2.144231 2.426020 3.328993 1.084799 1.752614 7 H 2.090705 3.040460 1.072021 2.738156 2.548949 8 H 2.093181 2.420406 1.073631 3.474943 3.749110 9 C 2.974511 3.720246 3.129099 2.524012 2.757678 10 H 3.720246 4.595114 3.715049 3.077365 2.938586 11 C 2.524012 3.077365 3.289662 1.566398 2.173096 12 C 3.129099 3.715048 2.961827 3.289661 3.665017 13 H 2.932306 3.217354 2.908195 3.407427 4.033639 14 H 3.945988 4.581793 3.460677 4.201245 4.403715 15 H 2.757678 2.938586 3.665017 2.173096 3.056070 16 H 3.451959 3.999785 4.244018 2.174850 2.490347 6 7 8 9 10 6 H 0.000000 7 H 3.709701 0.000000 8 H 4.218081 1.821115 0.000000 9 C 3.451959 2.932308 3.945988 0.000000 10 H 3.999785 3.217356 4.581793 1.076110 0.000000 11 C 2.174850 3.407428 4.201245 1.507777 2.208001 12 C 4.244018 2.908196 3.460677 1.316071 2.073599 13 H 4.230219 3.220602 3.191837 2.090704 3.040460 14 H 5.211870 3.191838 3.798601 2.093181 2.420406 15 H 2.490347 4.033641 4.403716 2.141902 3.041515 16 H 2.470165 4.230220 5.211870 2.144231 2.426020 11 12 13 14 15 11 C 0.000000 12 C 2.489471 0.000000 13 H 2.738156 1.072021 0.000000 14 H 3.474943 1.073631 1.821115 0.000000 15 H 1.084045 2.689813 2.548949 3.749110 0.000000 16 H 1.084799 3.328993 3.709701 4.218081 1.752614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735725 3.3388878 2.2151586 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7306704252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682948297 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.002094447 0.001078996 0.000048169 2 1 0.000097377 0.000205110 0.000010839 3 6 0.007833909 0.000449902 0.000471337 4 6 0.000598682 -0.001298120 0.001374407 5 1 -0.000309447 -0.000273031 -0.000026343 6 1 -0.000327566 -0.000175874 0.000311020 7 1 0.000642358 -0.000083558 0.000129971 8 1 0.001193085 0.000096654 -0.000002429 9 6 -0.002094481 0.001078999 -0.000048118 10 1 -0.000097407 0.000205130 -0.000010846 11 6 -0.000598644 -0.001298132 -0.001374394 12 6 -0.007833808 0.000449760 -0.000471422 13 1 -0.000642442 -0.000083577 -0.000129947 14 1 -0.001193081 0.000096641 0.000002436 15 1 0.000309458 -0.000273027 0.000026345 16 1 0.000327560 -0.000175872 -0.000311024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833909 RMS 0.001751270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033798 Magnitude of corrector gradient = 0.0122135986 Magnitude of analytic gradient = 0.0121331532 Magnitude of difference = 0.0015408478 Angle between gradients (degrees)= 7.2472 Pt 18 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008440 at pt 26 Maximum DWI gradient std dev = 0.171155539 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458950 -0.020010 -0.288364 2 1 0 1.925065 0.071467 -1.253898 3 6 0 1.444801 -1.185145 0.324310 4 6 0 0.748720 1.202986 0.232403 5 1 0 0.776273 1.224587 1.315504 6 1 0 1.226573 2.105663 -0.131051 7 1 0 0.977063 -1.316091 1.280203 8 1 0 1.897962 -2.059133 -0.105171 9 6 0 -1.458950 -0.020029 0.288364 10 1 0 -1.925066 0.071442 1.253898 11 6 0 -0.748736 1.202976 -0.232403 12 6 0 -1.444786 -1.185164 -0.324310 13 1 0 -0.977044 -1.316104 -1.280202 14 1 0 -1.897936 -2.059157 0.105171 15 1 0 -0.776289 1.224577 -1.315504 16 1 0 -1.226600 2.105647 0.131052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076052 0.000000 3 C 1.316476 2.073757 0.000000 4 C 1.507097 2.207535 2.489205 0.000000 5 H 2.141836 3.041584 2.690019 1.083667 0.000000 6 H 2.144115 2.426237 3.329323 1.084098 1.752594 7 H 2.091039 3.040673 1.072221 2.737841 2.548845 8 H 2.093875 2.420695 1.074087 3.475073 3.749576 9 C 2.974349 3.720013 3.128987 2.524421 2.756866 10 H 3.720013 4.594839 3.714721 3.077820 2.937818 11 C 2.524421 3.077820 3.290084 1.567935 2.173048 12 C 3.128986 3.714720 2.961489 3.290084 3.664559 13 H 2.932179 3.216875 2.908082 3.407646 4.033228 14 H 3.947363 4.582790 3.462053 4.202684 4.404461 15 H 2.756866 2.937818 3.664559 2.173048 3.054940 16 H 3.450580 3.998620 4.242999 2.174157 2.488111 6 7 8 9 10 6 H 0.000000 7 H 3.709756 0.000000 8 H 4.218644 1.821930 0.000000 9 C 3.450580 2.932180 3.947363 0.000000 10 H 3.998620 3.216876 4.582790 1.076052 0.000000 11 C 2.174157 3.407647 4.202684 1.507097 2.207535 12 C 4.242999 2.908084 3.462052 1.316476 2.073757 13 H 4.229061 3.220902 3.193502 2.091039 3.040673 14 H 5.211917 3.193503 3.801721 2.093875 2.420695 15 H 2.488111 4.033229 4.404461 2.141836 3.041584 16 H 2.467135 4.229062 5.211917 2.144115 2.426237 11 12 13 14 15 11 C 0.000000 12 C 2.489205 0.000000 13 H 2.737841 1.072221 0.000000 14 H 3.475073 1.074087 1.821930 0.000000 15 H 1.083667 2.690019 2.548845 3.749576 0.000000 16 H 1.084097 3.329323 3.709756 4.218644 1.752594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6734542 3.3386284 2.2150789 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7233365788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682950031 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.002269480 0.000463817 0.000263516 2 1 0.000144569 0.000228069 -0.000011432 3 6 0.008043282 0.000687628 0.000316978 4 6 -0.000515826 -0.001492141 0.001137490 5 1 -0.000134078 -0.000260341 0.000202983 6 1 0.000067287 0.000139522 0.000240685 7 1 0.000721962 -0.000113109 -0.000018152 8 1 0.000919690 0.000346630 0.000099116 9 6 -0.002269508 0.000463810 -0.000263467 10 1 -0.000144601 0.000228089 0.000011425 11 6 0.000515872 -0.001492141 -0.001137480 12 6 -0.008043191 0.000687486 -0.000317049 13 1 -0.000722042 -0.000113132 0.000018166 14 1 -0.000919684 0.000346627 -0.000099111 15 1 0.000134088 -0.000260338 -0.000202980 16 1 -0.000067302 0.000139523 -0.000240688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008043282 RMS 0.001782796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029906 Magnitude of corrector gradient = 0.0122137856 Magnitude of analytic gradient = 0.0123515697 Magnitude of difference = 0.0014302376 Angle between gradients (degrees)= 6.6445 Pt 18 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006975 at pt 27 Maximum DWI gradient std dev = 0.134460287 at pt 39 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 = 0.31382 NET REACTION COORDINATE UP TO THIS POINT = 5.65377 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 18 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466329 -0.017151 -0.288111 2 1 0 1.931041 0.081204 -1.253624 3 6 0 1.471692 -1.183357 0.325238 4 6 0 0.750521 1.198095 0.237189 5 1 0 0.767036 1.212737 1.319367 6 1 0 1.221380 2.105430 -0.119035 7 1 0 1.004534 -1.320937 1.281987 8 1 0 1.944391 -2.049033 -0.102843 9 6 0 -1.466329 -0.017170 0.288111 10 1 0 -1.931043 0.081180 1.253624 11 6 0 -0.750536 1.198086 -0.237189 12 6 0 -1.471676 -1.183376 -0.325239 13 1 0 -1.004523 -1.320949 -1.281986 14 1 0 -1.944364 -2.049058 0.102844 15 1 0 -0.767052 1.212727 -1.319367 16 1 0 -1.221408 2.105415 0.119034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076033 0.000000 3 C 1.317673 2.074348 0.000000 4 C 1.505040 2.205357 2.489810 0.000000 5 H 2.141406 3.042295 2.688140 1.082403 0.000000 6 H 2.143348 2.426603 3.328086 1.082525 1.752806 7 H 2.092443 3.041995 1.073561 2.738913 2.545055 8 H 2.095569 2.421236 1.075218 3.476318 3.748065 9 C 2.988731 3.732123 3.161224 2.528613 2.750287 10 H 3.732124 4.604561 3.746940 3.077568 2.926495 11 C 2.528613 3.077567 3.305434 1.574233 2.173962 12 C 3.161223 3.746938 3.014388 3.305434 3.668504 13 H 2.965263 3.253364 2.955290 3.425443 4.040424 14 H 3.989275 4.625665 3.531053 4.221902 4.412587 15 H 2.750287 2.926495 3.668504 2.173961 3.052269 16 H 3.448910 3.989931 4.255740 2.173865 2.488289 6 7 8 9 10 6 H 0.000000 7 H 3.708082 0.000000 8 H 4.216939 1.825160 0.000000 9 C 3.448910 2.965258 3.989276 0.000000 10 H 3.989931 3.253359 4.625667 1.076033 0.000000 11 C 2.173865 3.425440 4.221903 1.505040 2.205356 12 C 4.255740 2.955286 3.531053 1.317673 2.074350 13 H 4.248197 3.257340 3.258309 2.092441 3.041993 14 H 5.227899 3.258302 3.894191 2.095569 2.421236 15 H 2.488288 4.040422 4.412587 2.141407 3.042295 16 H 2.454361 4.248194 5.227901 2.143348 2.426603 11 12 13 14 15 11 C 0.000000 12 C 2.489810 0.000000 13 H 2.738913 1.073556 0.000000 14 H 3.476318 1.075217 1.825156 0.000000 15 H 1.082403 2.688140 2.545055 3.748064 0.000000 16 H 1.082525 3.328086 3.708081 4.216938 1.752806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6924683 3.2734780 2.1915566 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1674014697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000118 0.000000 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684047202 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.002904525 -0.001368414 0.000999841 2 1 0.000172882 0.000212172 -0.000039049 3 6 0.007304409 0.001452551 -0.000008215 4 6 -0.005071411 -0.001717652 -0.000036251 5 1 0.000415621 -0.000203416 0.000983335 6 1 0.001057210 0.000809514 0.000090556 7 1 0.001159212 -0.000101219 -0.000776895 8 1 -0.000042481 0.000916538 0.000306706 9 6 -0.002904442 -0.001369102 -0.001000441 10 1 -0.000172686 0.000211966 0.000038997 11 6 0.005071222 -0.001717394 0.000036369 12 6 -0.007306284 0.001453612 0.000011471 13 1 -0.001157435 -0.000101473 0.000774165 14 1 0.000042342 0.000916381 -0.000306576 15 1 -0.000415631 -0.000203444 -0.000983404 16 1 -0.001057052 0.000809379 -0.000090608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007306284 RMS 0.002055344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013584 at pt -1 Maximum DWI gradient std dev = 0.304154206 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466908 -0.018467 -0.287698 2 1 0 1.931030 0.081248 -1.253545 3 6 0 1.472182 -1.182493 0.324977 4 6 0 0.745129 1.198643 0.236379 5 1 0 0.770052 1.212241 1.320722 6 1 0 1.227400 2.105170 -0.116708 7 1 0 1.007854 -1.321460 1.280498 8 1 0 1.937313 -2.048561 -0.105211 9 6 0 -1.466908 -0.018486 0.287698 10 1 0 -1.931031 0.081222 1.253545 11 6 0 -0.745144 1.198634 -0.236379 12 6 0 -1.472167 -1.182512 -0.324977 13 1 0 -1.007833 -1.321473 -1.280499 14 1 0 -1.937287 -2.048586 0.105211 15 1 0 -0.770068 1.212231 -1.320722 16 1 0 -1.227427 2.105154 0.116709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076203 0.000000 3 C 1.315429 2.073479 0.000000 4 C 1.508967 2.207897 2.491238 0.000000 5 H 2.141790 3.042017 2.686865 1.084715 0.000000 6 H 2.143930 2.425645 3.326219 1.085839 1.752911 7 H 2.089919 3.039937 1.071417 2.740461 2.545153 8 H 2.091856 2.419668 1.073071 3.475963 3.745478 9 C 2.989708 3.732473 3.161416 2.525301 2.754236 10 H 3.732474 4.604457 3.747143 3.073287 2.929090 11 C 2.525301 3.073286 3.301730 1.563462 2.172687 12 C 3.161416 3.747142 3.015233 3.301730 3.670247 13 H 2.967797 3.256573 2.957591 3.424147 4.043134 14 H 3.983001 4.620204 3.524612 4.213912 4.409097 15 H 2.754236 2.929089 3.670247 2.172687 3.057646 16 H 3.454381 3.993700 4.259095 2.174180 2.497372 6 7 8 9 10 6 H 0.000000 7 H 3.707044 0.000000 8 H 4.213975 1.820099 0.000000 9 C 3.454382 2.967800 3.983001 0.000000 10 H 3.993701 3.256576 4.620204 1.076203 0.000000 11 C 2.174180 3.424148 4.213912 1.508967 2.207897 12 C 4.259095 2.957593 3.524612 1.315429 2.073478 13 H 4.253535 3.259095 3.253282 2.089920 3.039938 14 H 5.226679 3.253285 3.880309 2.091856 2.419668 15 H 2.497372 4.043135 4.409097 2.141790 3.042017 16 H 2.465899 4.253536 5.226679 2.143930 2.425645 11 12 13 14 15 11 C 0.000000 12 C 2.491238 0.000000 13 H 2.740462 1.071419 0.000000 14 H 3.475963 1.073071 1.820101 0.000000 15 H 1.084715 2.686865 2.545153 3.745478 0.000000 16 H 1.085839 3.326219 3.707045 4.213975 1.752911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942202 3.2764720 2.1929374 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2540263608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684096259 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.001515769 0.002030052 -0.000224211 2 1 0.000036074 0.000095655 0.000022091 3 6 0.007123642 0.000102320 0.000262278 4 6 0.001781887 -0.001012473 0.001733546 5 1 -0.000513502 -0.000221806 -0.000429242 6 1 -0.000739498 -0.000659007 0.000427038 7 1 0.000227061 -0.000070372 0.000653823 8 1 0.001220557 -0.000264300 -0.000216178 9 6 -0.001515810 0.002030340 0.000224401 10 1 -0.000036151 0.000095723 -0.000022068 11 6 -0.001781812 -0.001012570 -0.001733564 12 6 -0.007122862 0.000101696 -0.000263579 13 1 -0.000227795 -0.000070227 -0.000652685 14 1 -0.001220530 -0.000264276 0.000216123 15 1 0.000513507 -0.000221789 0.000429249 16 1 0.000739465 -0.000658967 -0.000427022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123642 RMS 0.001686423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000723651 Magnitude of corrector gradient = 0.0117417382 Magnitude of analytic gradient = 0.0116838797 Magnitude of difference = 0.0067328151 Angle between gradients (degrees)= 33.4051 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009100 at pt 64 Maximum DWI gradient std dev = 0.075140773 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466527 -0.017411 -0.287651 2 1 0 1.930697 0.080795 -1.253425 3 6 0 1.472013 -1.183117 0.325620 4 6 0 0.749088 1.198138 0.237097 5 1 0 0.767558 1.213022 1.319839 6 1 0 1.222498 2.105064 -0.118686 7 1 0 1.005321 -1.320727 1.282161 8 1 0 1.942330 -2.049031 -0.102973 9 6 0 -1.466527 -0.017430 0.287651 10 1 0 -1.930698 0.080770 1.253425 11 6 0 -0.749104 1.198128 -0.237097 12 6 0 -1.471997 -1.183136 -0.325621 13 1 0 -1.005306 -1.320739 -1.282161 14 1 0 -1.942303 -2.049056 0.102972 15 1 0 -0.767573 1.213012 -1.319838 16 1 0 -1.222525 2.105048 0.118687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 C 1.317195 2.073946 0.000000 4 C 1.505868 2.205971 2.490147 0.000000 5 H 2.141622 3.042452 2.688161 1.083001 0.000000 6 H 2.143128 2.426282 3.327432 1.083150 1.752731 7 H 2.091806 3.041345 1.073177 2.739068 2.545159 8 H 2.094749 2.420709 1.074568 3.476144 3.747728 9 C 2.988943 3.731715 3.161532 2.527669 2.751465 10 H 3.731715 4.603767 3.746555 3.076148 2.926942 11 C 2.527669 3.076148 3.304594 1.571445 2.173599 12 C 3.161532 3.746554 3.015180 3.304594 3.669430 13 H 2.966088 3.253496 2.956520 3.425024 4.041460 14 H 3.987517 4.623441 3.529443 4.219697 4.411945 15 H 2.751465 2.926942 3.669430 2.173599 3.053608 16 H 3.449775 3.990376 4.256218 2.173423 2.489761 6 7 8 9 10 6 H 0.000000 7 H 3.707504 0.000000 8 H 4.216030 1.824009 0.000000 9 C 3.449775 2.966086 3.987517 0.000000 10 H 3.990376 3.253495 4.623442 1.076020 0.000000 11 C 2.173423 3.425023 4.219697 1.505868 2.205971 12 C 4.256217 2.956518 3.529444 1.317195 2.073946 13 H 4.248872 3.258584 3.257215 2.091806 3.041345 14 H 5.227027 3.257213 3.890088 2.094749 2.420710 15 H 2.489760 4.041459 4.411945 2.141622 3.042452 16 H 2.456519 4.248871 5.227027 2.143128 2.426281 11 12 13 14 15 11 C 0.000000 12 C 2.490147 0.000000 13 H 2.739068 1.073175 0.000000 14 H 3.476144 1.074568 1.824007 0.000000 15 H 1.083001 2.688161 2.545159 3.747728 0.000000 16 H 1.083150 3.327432 3.707503 4.216030 1.752731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6931328 3.2739573 2.1918917 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1917583439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684090066 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.002559352 -0.000754742 0.000731826 2 1 0.000168507 0.000236485 -0.000056418 3 6 0.007090406 0.001281914 0.000165552 4 6 -0.003404519 -0.001566305 0.000425825 5 1 0.000197564 -0.000234008 0.000609818 6 1 0.000692909 0.000566775 0.000158374 7 1 0.000999762 -0.000105822 -0.000503574 8 1 0.000328526 0.000575764 0.000153560 9 6 -0.002559319 -0.000755042 -0.000732067 10 1 -0.000168444 0.000236405 0.000056420 11 6 0.003404503 -0.001566221 -0.000425825 12 6 -0.007091075 0.001282252 -0.000164443 13 1 -0.000999155 -0.000105923 0.000502676 14 1 -0.000328564 0.000575725 -0.000153523 15 1 -0.000197564 -0.000234015 -0.000609822 16 1 -0.000692890 0.000566759 -0.000158379 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091075 RMS 0.001790442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000540347 Magnitude of corrector gradient = 0.0110708362 Magnitude of analytic gradient = 0.0124045471 Magnitude of difference = 0.0064678332 Angle between gradients (degrees)= 31.3322 Pt 19 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006040 at pt 27 Maximum DWI gradient std dev = 0.261140956 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466913 -0.018304 -0.287660 2 1 0 1.930746 0.081026 -1.253679 3 6 0 1.472321 -1.182541 0.325142 4 6 0 0.745732 1.198520 0.236487 5 1 0 0.769732 1.212518 1.320591 6 1 0 1.226898 2.105040 -0.117024 7 1 0 1.007672 -1.321159 1.280867 8 1 0 1.937225 -2.048882 -0.105107 9 6 0 -1.466913 -0.018322 0.287660 10 1 0 -1.930748 0.081000 1.253679 11 6 0 -0.745748 1.198511 -0.236487 12 6 0 -1.472306 -1.182560 -0.325142 13 1 0 -1.007654 -1.321172 -1.280868 14 1 0 -1.937199 -2.048907 0.105107 15 1 0 -0.769748 1.212508 -1.320591 16 1 0 -1.226925 2.105025 0.117024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076197 0.000000 3 C 1.315677 2.073507 0.000000 4 C 1.508473 2.207634 2.491032 0.000000 5 H 2.141834 3.042218 2.687165 1.084460 0.000000 6 H 2.143668 2.425700 3.326249 1.085481 1.752807 7 H 2.090122 3.040084 1.071692 2.740095 2.545134 8 H 2.092312 2.419869 1.073218 3.475912 3.745982 9 C 2.989703 3.732249 3.161630 2.525693 2.753996 10 H 3.732249 4.604126 3.746944 3.073609 2.928720 11 C 2.525693 3.073609 3.302221 1.564678 2.172871 12 C 3.161630 3.746944 3.015576 3.302221 3.670364 13 H 2.967728 3.255932 2.957831 3.424263 4.043052 14 H 3.983164 4.619947 3.524745 4.214399 4.409282 15 H 2.753996 2.928720 3.670364 2.172871 3.057096 16 H 3.453847 3.993281 4.258795 2.174259 2.496354 6 7 8 9 10 6 H 0.000000 7 H 3.706885 0.000000 8 H 4.214235 1.820598 0.000000 9 C 3.453847 2.967728 3.983164 0.000000 10 H 3.993281 3.255933 4.619947 1.076197 0.000000 11 C 2.174258 3.424263 4.214400 1.508473 2.207634 12 C 4.258794 2.957831 3.524746 1.315676 2.073506 13 H 4.252844 3.259452 3.253351 2.090123 3.040084 14 H 5.226484 3.253351 3.880122 2.092312 2.419869 15 H 2.496354 4.043052 4.409282 2.141834 3.042218 16 H 2.464960 4.252844 5.226484 2.143668 2.425700 11 12 13 14 15 11 C 0.000000 12 C 2.491032 0.000000 13 H 2.740096 1.071692 0.000000 14 H 3.475912 1.073218 1.820598 0.000000 15 H 1.084460 2.687165 2.545135 3.745982 0.000000 16 H 1.085481 3.326249 3.706886 4.214235 1.752807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6941746 3.2758362 2.1927250 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2436496229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684107256 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.001665590 0.001583418 -0.000114667 2 1 0.000043803 0.000127278 0.000020928 3 6 0.006994430 0.000283858 0.000269110 4 6 0.001041734 -0.001027039 0.001541541 5 1 -0.000410701 -0.000246087 -0.000273027 6 1 -0.000571547 -0.000484421 0.000388206 7 1 0.000358089 -0.000076341 0.000485510 8 1 0.001164765 -0.000160590 -0.000168339 9 6 -0.001665600 0.001583510 0.000114709 10 1 -0.000043808 0.000127284 -0.000020922 11 6 -0.001041737 -0.001027059 -0.001541528 12 6 -0.006994266 0.000283604 -0.000269443 13 1 -0.000358247 -0.000076294 -0.000485215 14 1 -0.001164773 -0.000160612 0.000168328 15 1 0.000410698 -0.000246083 0.000273014 16 1 0.000571571 -0.000484425 -0.000388205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994430 RMS 0.001603380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000345259 Magnitude of corrector gradient = 0.0112531517 Magnitude of analytic gradient = 0.0111085449 Magnitude of difference = 0.0047905767 Angle between gradients (degrees)= 24.7299 Pt 19 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010415 at pt 63 Maximum DWI gradient std dev = 0.100785837 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466632 -0.017514 -0.287621 2 1 0 1.930515 0.080718 -1.253564 3 6 0 1.472125 -1.183001 0.325588 4 6 0 0.748563 1.198136 0.236995 5 1 0 0.767946 1.213020 1.319972 6 1 0 1.222982 2.105015 -0.118543 7 1 0 1.005809 -1.320637 1.282078 8 1 0 1.941466 -2.049150 -0.103306 9 6 0 -1.466631 -0.017533 0.287621 10 1 0 -1.930516 0.080693 1.253564 11 6 0 -0.748579 1.198127 -0.236995 12 6 0 -1.472109 -1.183020 -0.325589 13 1 0 -1.005792 -1.320649 -1.282079 14 1 0 -1.941439 -2.049175 0.103305 15 1 0 -0.767962 1.213010 -1.319972 16 1 0 -1.223009 2.104999 0.118543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076049 0.000000 3 C 1.316972 2.073844 0.000000 4 C 1.506204 2.206218 2.490222 0.000000 5 H 2.141665 3.042492 2.688044 1.083253 0.000000 6 H 2.143147 2.426243 3.327217 1.083471 1.752723 7 H 2.091517 3.041111 1.072971 2.739086 2.545080 8 H 2.094513 2.420651 1.074451 3.476160 3.747615 9 C 2.989136 3.731689 3.161652 2.527350 2.751971 10 H 3.731690 4.603612 3.746468 3.075639 2.927161 11 C 2.527350 3.075639 3.304208 1.570382 2.173526 12 C 3.161652 3.746468 3.015385 3.304208 3.669704 13 H 2.966477 3.253697 2.956960 3.424855 4.041818 14 H 3.986906 4.622723 3.528751 4.218888 4.411685 15 H 2.751971 2.927161 3.669704 2.173526 3.054229 16 H 3.450246 3.990627 4.256472 2.173368 2.490574 6 7 8 9 10 6 H 0.000000 7 H 3.707289 0.000000 8 H 4.215867 1.823588 0.000000 9 C 3.450246 2.966477 3.986906 0.000000 10 H 3.990627 3.253697 4.622723 1.076049 0.000000 11 C 2.173368 3.424854 4.218888 1.506204 2.206218 12 C 4.256472 2.956960 3.528751 1.316972 2.073844 13 H 4.249285 3.259055 3.256770 2.091517 3.041111 14 H 5.226860 3.256769 3.888398 2.094513 2.420651 15 H 2.490575 4.041818 4.411685 2.141665 3.042492 16 H 2.457454 4.249285 5.226861 2.143147 2.426243 11 12 13 14 15 11 C 0.000000 12 C 2.490222 0.000000 13 H 2.739086 1.072971 0.000000 14 H 3.476160 1.074451 1.823588 0.000000 15 H 1.083253 2.688044 2.545079 3.747615 0.000000 16 H 1.083471 3.327217 3.707289 4.215868 1.752723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934520 3.2741112 2.1920157 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1999620923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684102393 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.002415247 -0.000457136 0.000577371 2 1 0.000155684 0.000232802 -0.000039650 3 6 0.007083253 0.001091683 0.000177831 4 6 -0.002726387 -0.001464860 0.000615235 5 1 0.000099668 -0.000242427 0.000454179 6 1 0.000523598 0.000424278 0.000191753 7 1 0.000911731 -0.000108848 -0.000363980 8 1 0.000432704 0.000524565 0.000130909 9 6 -0.002415233 -0.000457263 -0.000577454 10 1 -0.000155669 0.000232780 0.000039658 11 6 0.002726420 -0.001464828 -0.000615257 12 6 -0.007083415 0.001091703 -0.000177600 13 1 -0.000911609 -0.000108876 0.000363830 14 1 -0.000432708 0.000524565 -0.000130911 15 1 -0.000099666 -0.000242427 -0.000454166 16 1 -0.000523618 0.000424289 -0.000191747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083415 RMS 0.001708207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000296216 Magnitude of corrector gradient = 0.0108775807 Magnitude of analytic gradient = 0.0118348020 Magnitude of difference = 0.0047292555 Angle between gradients (degrees)= 23.5531 Pt 19 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007620 at pt 28 Maximum DWI gradient std dev = 0.240512655 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466907 -0.018212 -0.287650 2 1 0 1.930639 0.080920 -1.253733 3 6 0 1.472384 -1.182575 0.325206 4 6 0 0.746057 1.198461 0.236547 5 1 0 0.769562 1.212640 1.320506 6 1 0 1.226557 2.105004 -0.117218 7 1 0 1.007483 -1.321026 1.281047 8 1 0 1.937290 -2.049036 -0.105041 9 6 0 -1.466907 -0.018231 0.287650 10 1 0 -1.930641 0.080895 1.253733 11 6 0 -0.746073 1.198451 -0.236547 12 6 0 -1.472369 -1.182594 -0.325207 13 1 0 -1.007467 -1.321039 -1.281047 14 1 0 -1.937263 -2.049061 0.105041 15 1 0 -0.769577 1.212630 -1.320506 16 1 0 -1.226584 2.104988 0.117218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076193 0.000000 3 C 1.315813 2.073515 0.000000 4 C 1.508211 2.207502 2.490932 0.000000 5 H 2.141834 3.042301 2.687310 1.084307 0.000000 6 H 2.143563 2.425761 3.326311 1.085288 1.752772 7 H 2.090264 3.040194 1.071883 2.739916 2.545118 8 H 2.092570 2.419968 1.073315 3.475910 3.746238 9 C 2.989689 3.732160 3.161731 2.525899 2.753839 10 H 3.732160 4.604005 3.746878 3.073814 2.928549 11 C 2.525899 3.073814 3.302485 1.565334 2.172962 12 C 3.161731 3.746878 3.015727 3.302485 3.670390 13 H 2.967613 3.255566 2.957851 3.424299 4.042949 14 H 3.983331 4.619930 3.524906 4.214724 4.409415 15 H 2.753839 2.928548 3.670390 2.172962 3.056778 16 H 3.453519 3.993046 4.258610 2.174246 2.495754 6 7 8 9 10 6 H 0.000000 7 H 3.706862 0.000000 8 H 4.214420 1.820928 0.000000 9 C 3.453519 2.967612 3.983332 0.000000 10 H 3.993046 3.255565 4.619931 1.076193 0.000000 11 C 2.174246 3.424298 4.214724 1.508211 2.207502 12 C 4.258610 2.957851 3.524906 1.315813 2.073516 13 H 4.252427 3.259501 3.253392 2.090264 3.040194 14 H 5.226414 3.253391 3.880244 2.092570 2.419968 15 H 2.495753 4.042949 4.409415 2.141834 3.042301 16 H 2.464317 4.252427 5.226415 2.143563 2.425761 11 12 13 14 15 11 C 0.000000 12 C 2.490932 0.000000 13 H 2.739916 1.071882 0.000000 14 H 3.475910 1.073315 1.820927 0.000000 15 H 1.084307 2.687310 2.545118 3.746238 0.000000 16 H 1.085288 3.326311 3.706862 4.214420 1.752772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6941208 3.2755231 2.1926103 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2378251288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684111867 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.001754248 0.001344137 -0.000053952 2 1 0.000048671 0.000145725 0.000019974 3 6 0.006920598 0.000375903 0.000296840 4 6 0.000636219 -0.001043421 0.001419490 5 1 -0.000354818 -0.000254022 -0.000179238 6 1 -0.000471318 -0.000394120 0.000371045 7 1 0.000444857 -0.000077567 0.000366540 8 1 0.001122866 -0.000096559 -0.000138257 9 6 -0.001754243 0.001344107 0.000053901 10 1 -0.000048643 0.000145697 -0.000019974 11 6 -0.000636252 -0.001043410 -0.001419470 12 6 -0.006920747 0.000375859 -0.000296653 13 1 -0.000444721 -0.000077567 -0.000366684 14 1 -0.001122892 -0.000096602 0.000138268 15 1 0.000354813 -0.000254022 0.000179220 16 1 0.000471361 -0.000394138 -0.000371050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006920747 RMS 0.001566707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000209105 Magnitude of corrector gradient = 0.0110930615 Magnitude of analytic gradient = 0.0108544663 Magnitude of difference = 0.0037482533 Angle between gradients (degrees)= 19.6275 Pt 19 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010886 at pt 42 Maximum DWI gradient std dev = 0.116144606 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466688 -0.017577 -0.287613 2 1 0 1.930436 0.080697 -1.253634 3 6 0 1.472174 -1.182939 0.325557 4 6 0 0.748258 1.198143 0.236934 5 1 0 0.768167 1.213008 1.320041 6 1 0 1.223295 2.104995 -0.118448 7 1 0 1.006127 -1.320603 1.282008 8 1 0 1.940971 -2.049198 -0.103507 9 6 0 -1.466687 -0.017596 0.287613 10 1 0 -1.930437 0.080672 1.253634 11 6 0 -0.748273 1.198134 -0.236934 12 6 0 -1.472159 -1.182958 -0.325558 13 1 0 -1.006109 -1.320616 -1.282008 14 1 0 -1.940945 -2.049223 0.103507 15 1 0 -0.768183 1.212998 -1.320041 16 1 0 -1.223322 2.104979 0.118448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076065 0.000000 3 C 1.316843 2.073795 0.000000 4 C 1.506409 2.206360 2.490273 0.000000 5 H 2.141687 3.042499 2.687970 1.083392 0.000000 6 H 2.143168 2.426206 3.327099 1.083668 1.752722 7 H 2.091340 3.040965 1.072823 2.739117 2.545045 8 H 2.094355 2.420611 1.074371 3.476161 3.747526 9 C 2.989243 3.731695 3.161703 2.527167 2.752248 10 H 3.731695 4.603556 3.746438 3.075357 2.927295 11 C 2.527167 3.075357 3.303981 1.569763 2.173473 12 C 3.161703 3.746438 3.015468 3.303980 3.669837 13 H 2.966725 3.253887 2.957213 3.424783 4.042025 14 H 3.986542 4.622335 3.528333 4.218412 4.411507 15 H 2.752248 2.927295 3.669837 2.173473 3.054571 16 H 3.450548 3.990803 4.256641 2.173365 2.491077 6 7 8 9 10 6 H 0.000000 7 H 3.707177 0.000000 8 H 4.215756 1.823304 0.000000 9 C 3.450548 2.966725 3.986542 0.000000 10 H 3.990804 3.253887 4.622335 1.076065 0.000000 11 C 2.173365 3.424783 4.218412 1.506409 2.206360 12 C 4.256641 2.957213 3.528333 1.316843 2.073795 13 H 4.249579 3.259336 3.256528 2.091340 3.040965 14 H 5.226777 3.256529 3.887432 2.094355 2.420611 15 H 2.491077 4.042025 4.411507 2.141687 3.042499 16 H 2.458058 4.249579 5.226777 2.143168 2.426206 11 12 13 14 15 11 C 0.000000 12 C 2.490273 0.000000 13 H 2.739117 1.072823 0.000000 14 H 3.476161 1.074371 1.823304 0.000000 15 H 1.083392 2.687970 2.545045 3.747526 0.000000 16 H 1.083668 3.327099 3.707177 4.215756 1.752722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936159 3.2742261 2.1920902 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2048431223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684108066 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.002329170 -0.000276389 0.000492576 2 1 0.000146861 0.000227636 -0.000031486 3 6 0.007092255 0.000989832 0.000169068 4 6 -0.002326572 -0.001405471 0.000720706 5 1 0.000043326 -0.000246303 0.000368863 6 1 0.000419334 0.000336119 0.000212714 7 1 0.000847393 -0.000111472 -0.000265470 8 1 0.000496195 0.000486105 0.000113288 9 6 -0.002329168 -0.000276411 -0.000492571 10 1 -0.000146869 0.000227644 0.000031495 11 6 0.002326623 -0.001405464 -0.000720730 12 6 -0.007092156 0.000989673 -0.000169291 13 1 -0.000847519 -0.000111461 0.000265700 14 1 -0.000496182 0.000486125 -0.000113311 15 1 -0.000043323 -0.000246301 -0.000368847 16 1 -0.000419366 0.000336139 -0.000212704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007092255 RMS 0.001669120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000187256 Magnitude of corrector gradient = 0.0107979570 Magnitude of analytic gradient = 0.0115639996 Magnitude of difference = 0.0037223253 Angle between gradients (degrees)= 18.7610 Pt 19 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008461 at pt 29 Maximum DWI gradient std dev = 0.227560456 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466900 -0.018155 -0.287642 2 1 0 1.930591 0.080861 -1.253750 3 6 0 1.472417 -1.182600 0.325248 4 6 0 0.746272 1.198427 0.236588 5 1 0 0.769454 1.212708 1.320455 6 1 0 1.226319 2.104988 -0.117341 7 1 0 1.007314 -1.320956 1.281157 8 1 0 1.937407 -2.049114 -0.104969 9 6 0 -1.466899 -0.018174 0.287642 10 1 0 -1.930592 0.080836 1.253750 11 6 0 -0.746288 1.198417 -0.236588 12 6 0 -1.472402 -1.182619 -0.325248 13 1 0 -1.007298 -1.320969 -1.281157 14 1 0 -1.937380 -2.049139 0.104969 15 1 0 -0.769469 1.212698 -1.320455 16 1 0 -1.226346 2.104972 0.117341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076187 0.000000 3 C 1.315902 2.073522 0.000000 4 C 1.508043 2.207413 2.490871 0.000000 5 H 2.141829 3.042343 2.687396 1.084209 0.000000 6 H 2.143505 2.425801 3.326362 1.085156 1.752754 7 H 2.090369 3.040277 1.072019 2.739810 2.545109 8 H 2.092735 2.420028 1.073382 3.475915 3.746389 9 C 2.989670 3.732109 3.161785 2.526035 2.753734 10 H 3.732109 4.603943 3.746846 3.073960 2.928452 11 C 2.526035 3.073960 3.302659 1.565768 2.173030 12 C 3.161785 3.746846 3.015809 3.302659 3.670402 13 H 2.967500 3.255314 2.957816 3.424313 4.042865 14 H 3.983486 4.619980 3.525071 4.214973 4.409535 15 H 2.753734 2.928452 3.670402 2.173030 3.056581 16 H 3.453296 3.992890 4.258483 2.174228 2.495363 6 7 8 9 10 6 H 0.000000 7 H 3.706865 0.000000 8 H 4.214541 1.821162 0.000000 9 C 3.453296 2.967498 3.983486 0.000000 10 H 3.992889 3.255313 4.619980 1.076187 0.000000 11 C 2.174228 3.424312 4.214973 1.508043 2.207413 12 C 4.258483 2.957814 3.525072 1.315902 2.073522 13 H 4.252140 3.259466 3.253445 2.090369 3.040277 14 H 5.226392 3.253443 3.880470 2.092735 2.420029 15 H 2.495362 4.042864 4.409536 2.141829 3.042342 16 H 2.463867 4.252139 5.226393 2.143505 2.425801 11 12 13 14 15 11 C 0.000000 12 C 2.490871 0.000000 13 H 2.739810 1.072019 0.000000 14 H 3.475915 1.073382 1.821161 0.000000 15 H 1.084209 2.687396 2.545109 3.746389 0.000000 16 H 1.085156 3.326362 3.706865 4.214541 1.752754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940757 3.2753270 2.1925347 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2338970692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684114302 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.001813423 0.001192180 -0.000011657 2 1 0.000053818 0.000157246 0.000017909 3 6 0.006874448 0.000434098 0.000322330 4 6 0.000364815 -0.001061207 0.001339581 5 1 -0.000319012 -0.000257431 -0.000119914 6 1 -0.000401602 -0.000333347 0.000359058 7 1 0.000506489 -0.000077369 0.000280511 8 1 0.001089895 -0.000054095 -0.000118155 9 6 -0.001813410 0.001192073 0.000011549 10 1 -0.000053774 0.000157200 -0.000017911 11 6 -0.000364857 -0.001061180 -0.001339563 12 6 -0.006874766 0.000434178 -0.000321852 13 1 -0.000506193 -0.000077396 -0.000280895 14 1 -0.001089931 -0.000054150 0.000118178 15 1 0.000319008 -0.000257432 0.000119895 16 1 0.000401650 -0.000333368 -0.000359065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874766 RMS 0.001547492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139446 Magnitude of corrector gradient = 0.0110108031 Magnitude of analytic gradient = 0.0107213414 Magnitude of difference = 0.0030637406 Angle between gradients (degrees)= 16.1373 Pt 19 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011092 at pt 31 Maximum DWI gradient std dev = 0.126646757 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466722 -0.017622 -0.287612 2 1 0 1.930399 0.080697 -1.253674 3 6 0 1.472201 -1.182899 0.325532 4 6 0 0.748049 1.198153 0.236893 5 1 0 0.768305 1.212994 1.320084 6 1 0 1.223521 2.104983 -0.118376 7 1 0 1.006348 -1.320595 1.281945 8 1 0 1.940639 -2.049219 -0.103647 9 6 0 -1.466722 -0.017641 0.287612 10 1 0 -1.930400 0.080671 1.253674 11 6 0 -0.748065 1.198143 -0.236893 12 6 0 -1.472186 -1.182918 -0.325532 13 1 0 -1.006330 -1.320608 -1.281946 14 1 0 -1.940612 -2.049244 0.103647 15 1 0 -0.768320 1.212984 -1.320084 16 1 0 -1.223548 2.104968 0.118376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076076 0.000000 3 C 1.316756 2.073767 0.000000 4 C 1.506554 2.206456 2.490314 0.000000 5 H 2.141703 3.042498 2.687919 1.083482 0.000000 6 H 2.143185 2.426173 3.327021 1.083804 1.752722 7 H 2.091218 3.040864 1.072710 2.739150 2.545033 8 H 2.094236 2.420580 1.074308 3.476156 3.747454 9 C 2.989311 3.731711 3.161730 2.527042 2.752418 10 H 3.731711 4.603538 3.746433 3.075175 2.927383 11 C 2.527042 3.075175 3.303826 1.569341 2.173425 12 C 3.161730 3.746432 3.015510 3.303826 3.669911 13 H 2.966893 3.254048 2.957375 3.424744 4.042156 14 H 3.986289 4.622088 3.528042 4.218085 4.411366 15 H 2.752418 2.927383 3.669911 2.173425 3.054784 16 H 3.450764 3.990937 4.256765 2.173374 2.491425 6 7 8 9 10 6 H 0.000000 7 H 3.707108 0.000000 8 H 4.215669 1.823090 0.000000 9 C 3.450764 2.966894 3.986289 0.000000 10 H 3.990937 3.254049 4.622088 1.076076 0.000000 11 C 2.173374 3.424745 4.218085 1.506554 2.206456 12 C 4.256765 2.957375 3.528042 1.316756 2.073767 13 H 4.249801 3.259511 3.256360 2.091218 3.040865 14 H 5.226723 3.256361 3.886783 2.094236 2.420580 15 H 2.491425 4.042157 4.411366 2.141703 3.042498 16 H 2.458495 4.249801 5.226723 2.143185 2.426173 11 12 13 14 15 11 C 0.000000 12 C 2.490314 0.000000 13 H 2.739150 1.072711 0.000000 14 H 3.476156 1.074308 1.823091 0.000000 15 H 1.083482 2.687920 2.545033 3.747454 0.000000 16 H 1.083804 3.327021 3.707109 4.215670 1.752722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937142 3.2743170 2.1921414 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2082289639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684111260 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.002270556 -0.000150046 0.000438840 2 1 0.000140054 0.000222601 -0.000026545 3 6 0.007101620 0.000926788 0.000156140 4 6 -0.002053871 -0.001367252 0.000791025 5 1 0.000006460 -0.000248532 0.000313835 6 1 0.000346752 0.000275501 0.000227117 7 1 0.000798584 -0.000113081 -0.000191075 8 1 0.000542078 0.000454078 0.000098392 9 6 -0.002270560 -0.000150003 -0.000438784 10 1 -0.000140075 0.000222625 0.000026555 11 6 0.002053928 -0.001367258 -0.000791045 12 6 -0.007101383 0.000926525 -0.000156607 13 1 -0.000798841 -0.000113050 0.000191506 14 1 -0.000542057 0.000454108 -0.000098425 15 1 -0.000006458 -0.000248529 -0.000313821 16 1 -0.000346786 0.000275523 -0.000227105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007101620 RMS 0.001646632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127253 Magnitude of corrector gradient = 0.0107573034 Magnitude of analytic gradient = 0.0114082026 Magnitude of difference = 0.0030425888 Angle between gradients (degrees)= 15.4186 Pt 19 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009014 at pt 29 Maximum DWI gradient std dev = 0.218386738 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466892 -0.018114 -0.287636 2 1 0 1.930565 0.080824 -1.253755 3 6 0 1.472436 -1.182620 0.325278 4 6 0 0.746429 1.198404 0.236618 5 1 0 0.769378 1.212752 1.320421 6 1 0 1.226140 2.104978 -0.117427 7 1 0 1.007171 -1.320913 1.281232 8 1 0 1.937531 -2.049160 -0.104902 9 6 0 -1.466892 -0.018133 0.287636 10 1 0 -1.930566 0.080799 1.253755 11 6 0 -0.746444 1.198395 -0.236618 12 6 0 -1.472421 -1.182639 -0.325278 13 1 0 -1.007156 -1.320926 -1.281232 14 1 0 -1.937504 -2.049185 0.104902 15 1 0 -0.769393 1.212742 -1.320421 16 1 0 -1.226168 2.104962 0.117428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076181 0.000000 3 C 1.315966 2.073527 0.000000 4 C 1.507921 2.207346 2.490828 0.000000 5 H 2.141823 3.042367 2.687453 1.084141 0.000000 6 H 2.143468 2.425831 3.326402 1.085057 1.752743 7 H 2.090448 3.040341 1.072121 2.739738 2.545101 8 H 2.092854 2.420071 1.073434 3.475922 3.746491 9 C 2.989654 3.732076 3.161819 2.526134 2.753657 10 H 3.732076 4.603904 3.746827 3.074070 2.928388 11 C 2.526134 3.074070 3.302785 1.566085 2.173084 12 C 3.161818 3.746827 3.015859 3.302784 3.670407 13 H 2.967401 3.255128 2.957766 3.424318 4.042795 14 H 3.983622 4.620047 3.525222 4.215172 4.409640 15 H 2.753657 2.928388 3.670407 2.173084 3.056446 16 H 3.453129 3.992773 4.258387 2.174210 2.495082 6 7 8 9 10 6 H 0.000000 7 H 3.706875 0.000000 8 H 4.214629 1.821340 0.000000 9 C 3.453129 2.967399 3.983623 0.000000 10 H 3.992773 3.255127 4.620048 1.076181 0.000000 11 C 2.174210 3.424317 4.215173 1.507921 2.207346 12 C 4.258387 2.957765 3.525223 1.315967 2.073527 13 H 4.251926 3.259407 3.253500 2.090448 3.040341 14 H 5.226389 3.253497 3.880710 2.092854 2.420071 15 H 2.495082 4.042794 4.409641 2.141823 3.042367 16 H 2.463528 4.251925 5.226390 2.143468 2.425831 11 12 13 14 15 11 C 0.000000 12 C 2.490828 0.000000 13 H 2.739738 1.072120 0.000000 14 H 3.475922 1.073434 1.821339 0.000000 15 H 1.084141 2.687453 2.545101 3.746491 0.000000 16 H 1.085057 3.326402 3.706875 4.214629 1.752743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940400 3.2751898 2.1924804 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2310161308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684115755 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.001856497 0.001083840 0.000020353 2 1 0.000058684 0.000165307 0.000015643 3 6 0.006844259 0.000474930 0.000341948 4 6 0.000165031 -0.001077424 0.001282561 5 1 -0.000293576 -0.000259118 -0.000078700 6 1 -0.000349034 -0.000288217 0.000349801 7 1 0.000552336 -0.000077044 0.000216207 8 1 0.001062558 -0.000022201 -0.000103076 9 6 -0.001856479 0.001083687 -0.000020494 10 1 -0.000058632 0.000165251 -0.000015645 11 6 -0.000165076 -0.001077390 -0.001282548 12 6 -0.006844666 0.000475081 -0.000341313 13 1 -0.000551956 -0.000077084 -0.000216718 14 1 -0.001062600 -0.000022262 0.000103106 15 1 0.000293573 -0.000259119 0.000078684 16 1 0.000349081 -0.000288237 -0.000349808 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844666 RMS 0.001536489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098081 Magnitude of corrector gradient = 0.0109606028 Magnitude of analytic gradient = 0.0106451090 Magnitude of difference = 0.0025672257 Angle between gradients (degrees)= 13.5457 Pt 19 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011190 at pt 31 Maximum DWI gradient std dev = 0.134441050 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466746 -0.017657 -0.287613 2 1 0 1.930381 0.080702 -1.253700 3 6 0 1.472219 -1.182872 0.325511 4 6 0 0.747895 1.198162 0.236862 5 1 0 0.768400 1.212981 1.320114 6 1 0 1.223696 2.104976 -0.118318 7 1 0 1.006509 -1.320597 1.281892 8 1 0 1.940393 -2.049228 -0.103752 9 6 0 -1.466746 -0.017676 0.287613 10 1 0 -1.930382 0.080677 1.253700 11 6 0 -0.747911 1.198153 -0.236862 12 6 0 -1.472204 -1.182891 -0.325511 13 1 0 -1.006491 -1.320610 -1.281892 14 1 0 -1.940366 -2.049253 0.103752 15 1 0 -0.768415 1.212972 -1.320114 16 1 0 -1.223723 2.104960 0.118319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076083 0.000000 3 C 1.316692 2.073750 0.000000 4 C 1.506664 2.206528 2.490347 0.000000 5 H 2.141715 3.042495 2.687882 1.083547 0.000000 6 H 2.143200 2.426145 3.326964 1.083905 1.752723 7 H 2.091128 3.040790 1.072623 2.739182 2.545030 8 H 2.094141 2.420554 1.074256 3.476149 3.747395 9 C 2.989358 3.731728 3.161746 2.526950 2.752536 10 H 3.731728 4.603536 3.746437 3.075045 2.927448 11 C 2.526950 3.075045 3.303713 1.569029 2.173383 12 C 3.161745 3.746437 3.015536 3.303713 3.669958 13 H 2.967015 3.254180 2.957486 3.424719 4.042247 14 H 3.986096 4.621912 3.527823 4.217840 4.411250 15 H 2.752536 2.927447 3.669958 2.173383 3.054931 16 H 3.450929 3.991044 4.256862 2.173388 2.491685 6 7 8 9 10 6 H 0.000000 7 H 3.707062 0.000000 8 H 4.215599 1.822924 0.000000 9 C 3.450929 2.967016 3.986096 0.000000 10 H 3.991044 3.254182 4.621912 1.076083 0.000000 11 C 2.173388 3.424720 4.217840 1.506664 2.206528 12 C 4.256862 2.957486 3.527823 1.316691 2.073750 13 H 4.249974 3.259626 3.256228 2.091129 3.040791 14 H 5.226684 3.256229 3.886303 2.094141 2.420554 15 H 2.491685 4.042247 4.411250 2.141715 3.042495 16 H 2.458833 4.249975 5.226684 2.143200 2.426145 11 12 13 14 15 11 C 0.000000 12 C 2.490347 0.000000 13 H 2.739182 1.072623 0.000000 14 H 3.476149 1.074256 1.822924 0.000000 15 H 1.083547 2.687882 2.545030 3.747395 0.000000 16 H 1.083905 3.326964 3.707062 4.215599 1.752723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937803 3.2743903 2.1921794 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2107567444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684113264 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.002227499 -0.000054720 0.000400885 2 1 0.000134574 0.000218189 -0.000023067 3 6 0.007108732 0.000883043 0.000144415 4 6 -0.001852222 -0.001340098 0.000842254 5 1 -0.000019952 -0.000249995 0.000274797 6 1 0.000292211 0.000230377 0.000237808 7 1 0.000760905 -0.000113986 -0.000133528 8 1 0.000577649 0.000427251 0.000085893 9 6 -0.002227507 -0.000054640 -0.000400801 10 1 -0.000134600 0.000218222 0.000023076 11 6 0.001852279 -0.001340109 -0.000842270 12 6 -0.007108426 0.000882722 -0.000145009 13 1 -0.000761228 -0.000113945 0.000134060 14 1 -0.000577623 0.000427286 -0.000085931 15 1 0.000019953 -0.000249992 -0.000274786 16 1 -0.000292243 0.000230397 -0.000237797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007108732 RMS 0.001632065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000090359 Magnitude of corrector gradient = 0.0107347209 Magnitude of analytic gradient = 0.0113072787 Magnitude of difference = 0.0025442876 Angle between gradients (degrees)= 12.9196 Pt 19 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009386 at pt 29 Maximum DWI gradient std dev = 0.211435880 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466886 -0.018083 -0.287631 2 1 0 1.930548 0.080798 -1.253754 3 6 0 1.472447 -1.182635 0.325301 4 6 0 0.746549 1.198387 0.236642 5 1 0 0.769320 1.212782 1.320397 6 1 0 1.225998 2.104973 -0.117492 7 1 0 1.007055 -1.320883 1.281286 8 1 0 1.937648 -2.049190 -0.104842 9 6 0 -1.466885 -0.018102 0.287631 10 1 0 -1.930549 0.080773 1.253755 11 6 0 -0.746565 1.198378 -0.236642 12 6 0 -1.472432 -1.182654 -0.325301 13 1 0 -1.007040 -1.320895 -1.281287 14 1 0 -1.937621 -2.049215 0.104842 15 1 0 -0.769336 1.212773 -1.320397 16 1 0 -1.226025 2.104957 0.117492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076176 0.000000 3 C 1.316016 2.073532 0.000000 4 C 1.507828 2.207293 2.490795 0.000000 5 H 2.141817 3.042383 2.687495 1.084090 0.000000 6 H 2.143441 2.425854 3.326435 1.084979 1.752736 7 H 2.090510 3.040391 1.072199 2.739684 2.545094 8 H 2.092946 2.420103 1.073476 3.475929 3.746566 9 C 2.989639 3.732051 3.161840 2.526210 2.753597 10 H 3.732051 4.603876 3.746814 3.074157 2.928341 11 C 2.526211 3.074157 3.302880 1.566329 2.173128 12 C 3.161840 3.746813 3.015891 3.302880 3.670408 13 H 2.967319 3.254985 2.957718 3.424320 4.042739 14 H 3.983742 4.620116 3.525355 4.215337 4.409731 15 H 2.753597 2.928341 3.670408 2.173128 3.056346 16 H 3.452998 3.992680 4.258310 2.174193 2.494866 6 7 8 9 10 6 H 0.000000 7 H 3.706886 0.000000 8 H 4.214697 1.821479 0.000000 9 C 3.452997 2.967317 3.983742 0.000000 10 H 3.992680 3.254983 4.620117 1.076176 0.000000 11 C 2.174193 3.424319 4.215337 1.507828 2.207293 12 C 4.258309 2.957716 3.525356 1.316017 2.073533 13 H 4.251758 3.259349 3.253556 2.090510 3.040391 14 H 5.226394 3.253553 3.880938 2.092946 2.420103 15 H 2.494866 4.042738 4.409732 2.141817 3.042383 16 H 2.463257 4.251757 5.226394 2.143441 2.425854 11 12 13 14 15 11 C 0.000000 12 C 2.490795 0.000000 13 H 2.739684 1.072198 0.000000 14 H 3.475929 1.073476 1.821478 0.000000 15 H 1.084090 2.687495 2.545095 3.746566 0.000000 16 H 1.084979 3.326435 3.706886 4.214697 1.752736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940117 3.2750878 2.1924394 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2288074762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684116684 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.001889601 0.001000825 0.000045751 2 1 0.000063014 0.000171314 0.000013542 3 6 0.006824221 0.000505858 0.000356107 4 6 0.000009752 -0.001091545 0.001239509 5 1 -0.000274226 -0.000260007 -0.000048048 6 1 -0.000307352 -0.000252810 0.000342355 7 1 0.000587334 -0.000076878 0.000166908 8 1 0.001039335 0.000003313 -0.000091095 9 6 -0.001889581 0.001000647 -0.000045911 10 1 -0.000062959 0.000171253 -0.000013543 11 6 -0.000009794 -0.001091507 -0.001239501 12 6 -0.006824670 0.000506046 -0.000355396 13 1 -0.000586915 -0.000076925 -0.000167479 14 1 -0.001039379 0.000003250 0.000091128 15 1 0.000274223 -0.000260008 0.000048035 16 1 0.000307395 -0.000252828 -0.000342363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824670 RMS 0.001529964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000071385 Magnitude of corrector gradient = 0.0109268576 Magnitude of analytic gradient = 0.0105999045 Magnitude of difference = 0.0021857475 Angle between gradients (degrees)= 11.5250 Pt 19 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011229 at pt 31 Maximum DWI gradient std dev = 0.140524979 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466764 -0.017685 -0.287615 2 1 0 1.930373 0.080710 -1.253717 3 6 0 1.472232 -1.182851 0.325494 4 6 0 0.747776 1.198171 0.236839 5 1 0 0.768470 1.212970 1.320136 6 1 0 1.223837 2.104971 -0.118270 7 1 0 1.006630 -1.320603 1.281847 8 1 0 1.940200 -2.049232 -0.103834 9 6 0 -1.466764 -0.017704 0.287615 10 1 0 -1.930374 0.080684 1.253717 11 6 0 -0.747792 1.198162 -0.236839 12 6 0 -1.472217 -1.182870 -0.325494 13 1 0 -1.006612 -1.320616 -1.281847 14 1 0 -1.940174 -2.049257 0.103834 15 1 0 -0.768486 1.212960 -1.320136 16 1 0 -1.223864 2.104955 0.118271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076089 0.000000 3 C 1.316642 2.073737 0.000000 4 C 1.506752 2.206584 2.490374 0.000000 5 H 2.141725 3.042491 2.687853 1.083596 0.000000 6 H 2.143212 2.426121 3.326921 1.083985 1.752723 7 H 2.091060 3.040734 1.072554 2.739210 2.545030 8 H 2.094064 2.420533 1.074213 3.476142 3.747347 9 C 2.989393 3.731745 3.161756 2.526879 2.752622 10 H 3.731746 4.603541 3.746445 3.074948 2.927498 11 C 2.526879 3.074948 3.303626 1.568787 2.173348 12 C 3.161756 3.746445 3.015554 3.303626 3.669990 13 H 2.967106 3.254287 2.957565 3.424700 4.042313 14 H 3.985943 4.621779 3.527649 4.217648 4.411153 15 H 2.752622 2.927497 3.669990 2.173348 3.055041 16 H 3.451061 3.991132 4.256941 2.173403 2.491890 6 7 8 9 10 6 H 0.000000 7 H 3.707029 0.000000 8 H 4.215541 1.822791 0.000000 9 C 3.451061 2.967107 3.985944 0.000000 10 H 3.991132 3.254288 4.621779 1.076089 0.000000 11 C 2.173403 3.424701 4.217648 1.506752 2.206584 12 C 4.256941 2.957566 3.527649 1.316641 2.073737 13 H 4.250113 3.259704 3.256117 2.091060 3.040734 14 H 5.226654 3.256118 3.885928 2.094064 2.420533 15 H 2.491890 4.042313 4.411153 2.141725 3.042491 16 H 2.459105 4.250114 5.226654 2.143212 2.426122 11 12 13 14 15 11 C 0.000000 12 C 2.490374 0.000000 13 H 2.739210 1.072555 0.000000 14 H 3.476142 1.074213 1.822792 0.000000 15 H 1.083596 2.687853 2.545030 3.747347 0.000000 16 H 1.083985 3.326921 3.707030 4.215541 1.752723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938278 3.2744500 2.1922088 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2127194796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684114610 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.002194377 0.000020749 0.000372090 2 1 0.000130049 0.000214454 -0.000020399 3 6 0.007113218 0.000850252 0.000135452 4 6 -0.001695596 -0.001319459 0.000881501 5 1 -0.000040084 -0.000251048 0.000245368 6 1 0.000249164 0.000194986 0.000246150 7 1 0.000731536 -0.000114407 -0.000088515 8 1 0.000606392 0.000404535 0.000075372 9 6 -0.002194388 0.000020849 -0.000371993 10 1 -0.000130076 0.000214490 0.000020408 11 6 0.001695650 -0.001319473 -0.000881512 12 6 -0.007112883 0.000849903 -0.000136100 13 1 -0.000731885 -0.000114361 0.000089090 14 1 -0.000606365 0.000404572 -0.000075412 15 1 0.000040085 -0.000251045 -0.000245359 16 1 -0.000249192 0.000195004 -0.000246139 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113218 RMS 0.001621807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000066103 Magnitude of corrector gradient = 0.0107218552 Magnitude of analytic gradient = 0.0112362072 Magnitude of difference = 0.0021603362 Angle between gradients (degrees)= 10.9696 Pt 19 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009652 at pt 29 Maximum DWI gradient std dev = 0.205943226 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466880 -0.018058 -0.287627 2 1 0 1.930537 0.080779 -1.253753 3 6 0 1.472454 -1.182648 0.325319 4 6 0 0.746646 1.198374 0.236661 5 1 0 0.769274 1.212805 1.320379 6 1 0 1.225880 2.104969 -0.117544 7 1 0 1.006962 -1.320860 1.281329 8 1 0 1.937756 -2.049210 -0.104789 9 6 0 -1.466880 -0.018077 0.287627 10 1 0 -1.930538 0.080754 1.253753 11 6 0 -0.746661 1.198364 -0.236661 12 6 0 -1.472438 -1.182667 -0.325319 13 1 0 -1.006947 -1.320873 -1.281329 14 1 0 -1.937729 -2.049235 0.104789 15 1 0 -0.769289 1.212795 -1.320378 16 1 0 -1.225908 2.104953 0.117544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076171 0.000000 3 C 1.316057 2.073537 0.000000 4 C 1.507754 2.207250 2.490768 0.000000 5 H 2.141812 3.042395 2.687527 1.084050 0.000000 6 H 2.143420 2.425873 3.326463 1.084915 1.752731 7 H 2.090560 3.040431 1.072259 2.739641 2.545089 8 H 2.093021 2.420128 1.073512 3.475937 3.746624 9 C 2.989626 3.732032 3.161855 2.526271 2.753548 10 H 3.732032 4.603855 3.746802 3.074226 2.928304 11 C 2.526271 3.074226 3.302956 1.566525 2.173164 12 C 3.161855 3.746802 3.015911 3.302955 3.670406 13 H 2.967253 3.254873 2.957677 3.424323 4.042693 14 H 3.983846 4.620181 3.525472 4.215474 4.409810 15 H 2.753548 2.928304 3.670406 2.173164 3.056268 16 H 3.452889 3.992603 4.258245 2.174176 2.494692 6 7 8 9 10 6 H 0.000000 7 H 3.706895 0.000000 8 H 4.214752 1.821591 0.000000 9 C 3.452889 2.967251 3.983847 0.000000 10 H 3.992603 3.254872 4.620182 1.076171 0.000000 11 C 2.174176 3.424322 4.215475 1.507754 2.207250 12 C 4.258245 2.957675 3.525472 1.316057 2.073537 13 H 4.251624 3.259301 3.253613 2.090560 3.040430 14 H 5.226401 3.253610 3.881147 2.093020 2.420129 15 H 2.494692 4.042692 4.409810 2.141812 3.042395 16 H 2.463033 4.251623 5.226401 2.143420 2.425872 11 12 13 14 15 11 C 0.000000 12 C 2.490768 0.000000 13 H 2.739642 1.072258 0.000000 14 H 3.475936 1.073512 1.821590 0.000000 15 H 1.084050 2.687527 2.545089 3.746624 0.000000 16 H 1.084915 3.326463 3.706895 4.214752 1.752731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939892 3.2750094 2.1924078 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2270687227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684117305 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.001915893 0.000934286 0.000066557 2 1 0.000066791 0.000175963 0.000011677 3 6 0.006811183 0.000530456 0.000365808 4 6 -0.000115136 -0.001103732 0.001205818 5 1 -0.000258802 -0.000260485 -0.000024182 6 1 -0.000273176 -0.000224030 0.000336215 7 1 0.000614444 -0.000076910 0.000128468 8 1 0.001019256 0.000024521 -0.000081242 9 6 -0.001915871 0.000934095 -0.000066723 10 1 -0.000066736 0.000175900 -0.000011678 11 6 0.000115097 -0.001103693 -0.001205814 12 6 -0.006811645 0.000530660 -0.000365073 13 1 -0.000614014 -0.000076960 -0.000129057 14 1 -0.001019300 0.000024458 0.000081276 15 1 0.000258800 -0.000260485 0.000024172 16 1 0.000273215 -0.000224046 -0.000336222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811645 RMS 0.001526138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053220 Magnitude of corrector gradient = 0.0109026291 Magnitude of analytic gradient = 0.0105733929 Magnitude of difference = 0.0018818464 Angle between gradients (degrees)= 9.8997 Pt 19 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011237 at pt 31 Maximum DWI gradient std dev = 0.145427779 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466777 -0.017707 -0.287617 2 1 0 1.930369 0.080717 -1.253730 3 6 0 1.472243 -1.182835 0.325479 4 6 0 0.747681 1.198179 0.236820 5 1 0 0.768526 1.212960 1.320153 6 1 0 1.223955 2.104967 -0.118230 7 1 0 1.006723 -1.320611 1.281809 8 1 0 1.940044 -2.049234 -0.103901 9 6 0 -1.466777 -0.017726 0.287616 10 1 0 -1.930370 0.080691 1.253730 11 6 0 -0.747696 1.198170 -0.236820 12 6 0 -1.472227 -1.182854 -0.325479 13 1 0 -1.006704 -1.320624 -1.281809 14 1 0 -1.940017 -2.049259 0.103901 15 1 0 -0.768542 1.212950 -1.320153 16 1 0 -1.223982 2.104952 0.118231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076094 0.000000 3 C 1.316601 2.073727 0.000000 4 C 1.506822 2.206629 2.490397 0.000000 5 H 2.141733 3.042487 2.687829 1.083635 0.000000 6 H 2.143222 2.426102 3.326885 1.084049 1.752724 7 H 2.091005 3.040690 1.072501 2.739235 2.545032 8 H 2.093999 2.420514 1.074176 3.476135 3.747305 9 C 2.989420 3.731761 3.161763 2.526822 2.752690 10 H 3.731761 4.603548 3.746454 3.074872 2.927539 11 C 2.526822 3.074872 3.303557 1.568594 2.173319 12 C 3.161763 3.746454 3.015568 3.303557 3.670014 13 H 2.967174 3.254373 2.957624 3.424685 4.042363 14 H 3.985817 4.621672 3.527507 4.217493 4.411071 15 H 2.752690 2.927539 3.670014 2.173319 3.055126 16 H 3.451171 3.991207 4.257008 2.173420 2.492059 6 7 8 9 10 6 H 0.000000 7 H 3.707005 0.000000 8 H 4.215493 1.822683 0.000000 9 C 3.451171 2.967175 3.985817 0.000000 10 H 3.991207 3.254374 4.621672 1.076094 0.000000 11 C 2.173420 3.424686 4.217493 1.506822 2.206629 12 C 4.257008 2.957625 3.527507 1.316601 2.073727 13 H 4.250227 3.259759 3.256020 2.091006 3.040691 14 H 5.226630 3.256021 3.885622 2.094000 2.420514 15 H 2.492059 4.042363 4.411071 2.141733 3.042487 16 H 2.459331 4.250228 5.226630 2.143222 2.426102 11 12 13 14 15 11 C 0.000000 12 C 2.490397 0.000000 13 H 2.739235 1.072501 0.000000 14 H 3.476135 1.074176 1.822684 0.000000 15 H 1.083635 2.687829 2.545032 3.747305 0.000000 16 H 1.084049 3.326885 3.707005 4.215493 1.752724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938633 3.2744992 2.1922320 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2142776535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684115556 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.002168139 0.000082422 0.000349216 2 1 0.000126238 0.000211324 -0.000018248 3 6 0.007115242 0.000824449 0.000129406 4 6 -0.001569984 -0.001303073 0.000912513 5 1 -0.000056097 -0.000251852 0.000222269 6 1 0.000214053 0.000166251 0.000252873 7 1 0.000708531 -0.000114484 -0.000053078 8 1 0.000630314 0.000385025 0.000066430 9 6 -0.002168151 0.000082530 -0.000349114 10 1 -0.000126265 0.000211360 0.000018256 11 6 0.001570034 -0.001303088 -0.000912521 12 6 -0.007114904 0.000824092 -0.000130065 13 1 -0.000708884 -0.000114436 0.000053660 14 1 -0.000630287 0.000385061 -0.000066471 15 1 0.000056096 -0.000251849 -0.000222263 16 1 -0.000214076 0.000166266 -0.000252863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115242 RMS 0.001614107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049421 Magnitude of corrector gradient = 0.0107147164 Magnitude of analytic gradient = 0.0111828632 Magnitude of difference = 0.0018546881 Angle between gradients (degrees)= 9.4041 Pt 19 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009851 at pt 29 Maximum DWI gradient std dev = 0.201479284 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466875 -0.018037 -0.287624 2 1 0 1.930528 0.080764 -1.253750 3 6 0 1.472457 -1.182659 0.325334 4 6 0 0.746725 1.198363 0.236677 5 1 0 0.769235 1.212822 1.320364 6 1 0 1.225780 2.104966 -0.117586 7 1 0 1.006888 -1.320842 1.281363 8 1 0 1.937853 -2.049225 -0.104743 9 6 0 -1.466874 -0.018056 0.287624 10 1 0 -1.930529 0.080740 1.253750 11 6 0 -0.746740 1.198354 -0.236676 12 6 0 -1.472441 -1.182678 -0.325334 13 1 0 -1.006873 -1.320855 -1.281363 14 1 0 -1.937826 -2.049250 0.104743 15 1 0 -0.769251 1.212812 -1.320364 16 1 0 -1.225808 2.104951 0.117586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076167 0.000000 3 C 1.316091 2.073542 0.000000 4 C 1.507692 2.207213 2.490746 0.000000 5 H 2.141807 3.042404 2.687552 1.084017 0.000000 6 H 2.143404 2.425888 3.326486 1.084862 1.752728 7 H 2.090600 3.040462 1.072306 2.739608 2.545084 8 H 2.093082 2.420150 1.073543 3.475943 3.746671 9 C 2.989614 3.732016 3.161865 2.526320 2.753506 10 H 3.732016 4.603838 3.746792 3.074282 2.928272 11 C 2.526320 3.074282 3.303016 1.566684 2.173192 12 C 3.161865 3.746792 3.015924 3.303016 3.670403 13 H 2.967201 3.254785 2.957643 3.424326 4.042655 14 H 3.983938 4.620241 3.525573 4.215591 4.409878 15 H 2.753506 2.928272 3.670403 2.173192 3.056204 16 H 3.452797 3.992537 4.258189 2.174159 2.494547 6 7 8 9 10 6 H 0.000000 7 H 3.706904 0.000000 8 H 4.214797 1.821682 0.000000 9 C 3.452797 2.967199 3.983939 0.000000 10 H 3.992537 3.254784 4.620242 1.076167 0.000000 11 C 2.174159 3.424325 4.215592 1.507692 2.207213 12 C 4.258188 2.957641 3.525574 1.316091 2.073542 13 H 4.251514 3.259264 3.253670 2.090600 3.040462 14 H 5.226409 3.253668 3.881336 2.093082 2.420150 15 H 2.494547 4.042654 4.409879 2.141808 3.042404 16 H 2.462842 4.251513 5.226409 2.143404 2.425888 11 12 13 14 15 11 C 0.000000 12 C 2.490746 0.000000 13 H 2.739608 1.072305 0.000000 14 H 3.475943 1.073543 1.821681 0.000000 15 H 1.084017 2.687552 2.545084 3.746671 0.000000 16 H 1.084862 3.326486 3.706904 4.214797 1.752728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939711 3.2749477 2.1923830 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2256772664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684117732 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.001937216 0.000879388 0.000083964 2 1 0.000070074 0.000179647 0.000010044 3 6 0.006803230 0.000550620 0.000371956 4 6 -0.000217886 -0.001114290 0.001178828 5 1 -0.000246112 -0.000260728 -0.000005011 6 1 -0.000244498 -0.000200059 0.000331061 7 1 0.000635598 -0.000077127 0.000098207 8 1 0.001001641 0.000042616 -0.000072944 9 6 -0.001937193 0.000879194 -0.000084131 10 1 -0.000070021 0.000179586 -0.000010043 11 6 0.000217851 -0.001114251 -0.001178827 12 6 -0.006803686 0.000550825 -0.000371229 13 1 -0.000635174 -0.000077177 -0.000098787 14 1 -0.001001684 0.000042554 0.000072977 15 1 0.000246111 -0.000260728 0.000005003 16 1 0.000244533 -0.000200072 -0.000331067 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803686 RMS 0.001524046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040401 Magnitude of corrector gradient = 0.0108843515 Magnitude of analytic gradient = 0.0105589005 Magnitude of difference = 0.0016338003 Angle between gradients (degrees)= 8.5649 Pt 19 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011229 at pt 31 Maximum DWI gradient std dev = 0.149463256 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466788 -0.017727 -0.287618 2 1 0 1.930368 0.080723 -1.253739 3 6 0 1.472251 -1.182821 0.325467 4 6 0 0.747603 1.198187 0.236805 5 1 0 0.768571 1.212951 1.320167 6 1 0 1.224055 2.104965 -0.118196 7 1 0 1.006794 -1.320619 1.281777 8 1 0 1.939913 -2.049235 -0.103957 9 6 0 -1.466788 -0.017746 0.287618 10 1 0 -1.930369 0.080697 1.253739 11 6 0 -0.747618 1.198177 -0.236805 12 6 0 -1.472236 -1.182840 -0.325467 13 1 0 -1.006775 -1.320631 -1.281777 14 1 0 -1.939886 -2.049260 0.103957 15 1 0 -0.768587 1.212942 -1.320167 16 1 0 -1.224082 2.104949 0.118196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 C 1.316567 2.073718 0.000000 4 C 1.506881 2.206667 2.490417 0.000000 5 H 2.141740 3.042484 2.687810 1.083666 0.000000 6 H 2.143232 2.426086 3.326857 1.084103 1.752724 7 H 2.090962 3.040656 1.072458 2.739256 2.545034 8 H 2.093945 2.420498 1.074144 3.476129 3.747270 9 C 2.989442 3.731775 3.161769 2.526776 2.752745 10 H 3.731775 4.603557 3.746464 3.074812 2.927574 11 C 2.526776 3.074812 3.303502 1.568437 2.173295 12 C 3.161769 3.746464 3.015580 3.303502 3.670034 13 H 2.967226 3.254441 2.957668 3.424672 4.042402 14 H 3.985711 4.621584 3.527388 4.217364 4.411002 15 H 2.752745 2.927574 3.670034 2.173295 3.055196 16 H 3.451263 3.991272 4.257066 2.173437 2.492200 6 7 8 9 10 6 H 0.000000 7 H 3.706986 0.000000 8 H 4.215451 1.822595 0.000000 9 C 3.451264 2.967227 3.985711 0.000000 10 H 3.991272 3.254443 4.621584 1.076099 0.000000 11 C 2.173437 3.424673 4.217364 1.506881 2.206667 12 C 4.257066 2.957669 3.527388 1.316567 2.073718 13 H 4.250322 3.259796 3.255932 2.090963 3.040656 14 H 5.226611 3.255933 3.885366 2.093945 2.420498 15 H 2.492200 4.042402 4.411002 2.141740 3.042484 16 H 2.459524 4.250322 5.226611 2.143232 2.426086 11 12 13 14 15 11 C 0.000000 12 C 2.490417 0.000000 13 H 2.739256 1.072459 0.000000 14 H 3.476129 1.074144 1.822596 0.000000 15 H 1.083666 2.687810 2.545034 3.747270 0.000000 16 H 1.084103 3.326857 3.706986 4.215451 1.752724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938904 3.2745398 2.1922505 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2155307529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684116244 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.002146946 0.000133921 0.000330496 2 1 0.000122982 0.000208707 -0.000016460 3 6 0.007115120 0.000803516 0.000125970 4 6 -0.001467030 -0.001289677 0.000937507 5 1 -0.000069213 -0.000252494 0.000203642 6 1 0.000184749 0.000142360 0.000258418 7 1 0.000690494 -0.000114305 -0.000025091 8 1 0.000650672 0.000368038 0.000058743 9 6 -0.002146958 0.000134029 -0.000330396 10 1 -0.000123008 0.000208742 0.000016467 11 6 0.001467076 -0.001289691 -0.000937512 12 6 -0.007114792 0.000803162 -0.000126613 13 1 -0.000690835 -0.000114258 0.000025657 14 1 -0.000650647 0.000368072 -0.000058782 15 1 0.000069212 -0.000252492 -0.000203638 16 1 -0.000184768 0.000142372 -0.000258408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115120 RMS 0.001608028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037572 Magnitude of corrector gradient = 0.0107111445 Magnitude of analytic gradient = 0.0111407416 Magnitude of difference = 0.0016058180 Angle between gradients (degrees)= 8.1224 Pt 19 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010010 at pt 30 Maximum DWI gradient std dev = 0.197779905 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466870 -0.018019 -0.287622 2 1 0 1.930521 0.080754 -1.253748 3 6 0 1.472458 -1.182669 0.325346 4 6 0 0.746790 1.198354 0.236689 5 1 0 0.769202 1.212835 1.320352 6 1 0 1.225694 2.104965 -0.117622 7 1 0 1.006830 -1.320828 1.281391 8 1 0 1.937941 -2.049236 -0.104703 9 6 0 -1.466870 -0.018038 0.287622 10 1 0 -1.930522 0.080729 1.253748 11 6 0 -0.746805 1.198344 -0.236689 12 6 0 -1.472442 -1.182688 -0.325346 13 1 0 -1.006815 -1.320840 -1.281392 14 1 0 -1.937914 -2.049261 0.104703 15 1 0 -0.769218 1.212826 -1.320352 16 1 0 -1.225721 2.104949 0.117622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076164 0.000000 3 C 1.316119 2.073547 0.000000 4 C 1.507641 2.207182 2.490727 0.000000 5 H 2.141803 3.042411 2.687573 1.083991 0.000000 6 H 2.143391 2.425901 3.326506 1.084817 1.752725 7 H 2.090634 3.040488 1.072343 2.739580 2.545080 8 H 2.093134 2.420168 1.073571 3.475950 3.746710 9 C 2.989604 3.732003 3.161872 2.526359 2.753470 10 H 3.732003 4.603824 3.746782 3.074328 2.928244 11 C 2.526359 3.074329 3.303065 1.566817 2.173215 12 C 3.161872 3.746782 3.015931 3.303064 3.670398 13 H 2.967160 3.254716 2.957616 3.424331 4.042625 14 H 3.984020 4.620296 3.525663 4.215692 4.409938 15 H 2.753470 2.928244 3.670398 2.173215 3.056149 16 H 3.452718 3.992479 4.258139 2.174142 2.494423 6 7 8 9 10 6 H 0.000000 7 H 3.706911 0.000000 8 H 4.214836 1.821758 0.000000 9 C 3.452718 2.967159 3.984020 0.000000 10 H 3.992479 3.254714 4.620297 1.076164 0.000000 11 C 2.174142 3.424330 4.215692 1.507641 2.207182 12 C 4.258139 2.957614 3.525664 1.316119 2.073547 13 H 4.251423 3.259237 3.253728 2.090633 3.040488 14 H 5.226417 3.253726 3.881507 2.093134 2.420169 15 H 2.494422 4.042624 4.409938 2.141804 3.042411 16 H 2.462677 4.251422 5.226417 2.143391 2.425901 11 12 13 14 15 11 C 0.000000 12 C 2.490727 0.000000 13 H 2.739580 1.072342 0.000000 14 H 3.475950 1.073571 1.821757 0.000000 15 H 1.083991 2.687572 2.545080 3.746710 0.000000 16 H 1.084817 3.326507 3.706911 4.214836 1.752725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939566 3.2748984 2.1923632 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2245524563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684118032 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.001954747 0.000833198 0.000098745 2 1 0.000072936 0.000182615 0.000008615 3 6 0.006799085 0.000567469 0.000375288 4 6 -0.000303756 -0.001123489 0.001156869 5 1 -0.000235441 -0.000260829 0.000010718 6 1 -0.000220035 -0.000179743 0.000326678 7 1 0.000652138 -0.000077501 0.000074282 8 1 0.000986009 0.000058347 -0.000065831 9 6 -0.001954725 0.000833007 -0.000098908 10 1 -0.000072884 0.000182556 -0.000008615 11 6 0.000303725 -0.001123452 -0.001156871 12 6 -0.006799524 0.000567665 -0.000374588 13 1 -0.000651730 -0.000077549 -0.000074838 14 1 -0.000986051 0.000058288 0.000065862 15 1 0.000235440 -0.000260829 -0.000010724 16 1 0.000220066 -0.000179753 -0.000326683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006799524 RMS 0.001523116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031107 Magnitude of corrector gradient = 0.0108700113 Magnitude of analytic gradient = 0.0105524596 Magnitude of difference = 0.0014278364 Angle between gradients (degrees)= 7.4525 Pt 19 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011210 at pt 31 Maximum DWI gradient std dev = 0.152834385 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466796 -0.017743 -0.287619 2 1 0 1.930368 0.080728 -1.253746 3 6 0 1.472259 -1.182810 0.325457 4 6 0 0.747539 1.198193 0.236793 5 1 0 0.768609 1.212944 1.320179 6 1 0 1.224142 2.104963 -0.118165 7 1 0 1.006848 -1.320626 1.281750 8 1 0 1.939801 -2.049235 -0.104004 9 6 0 -1.466796 -0.017762 0.287619 10 1 0 -1.930370 0.080703 1.253746 11 6 0 -0.747554 1.198184 -0.236793 12 6 0 -1.472244 -1.182829 -0.325458 13 1 0 -1.006830 -1.320639 -1.281750 14 1 0 -1.939775 -2.049261 0.104004 15 1 0 -0.768625 1.212934 -1.320179 16 1 0 -1.224169 2.104947 0.118166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076102 0.000000 3 C 1.316539 2.073711 0.000000 4 C 1.506931 2.206699 2.490434 0.000000 5 H 2.141745 3.042481 2.687793 1.083692 0.000000 6 H 2.143240 2.426072 3.326833 1.084148 1.752724 7 H 2.090927 3.040629 1.072425 2.739275 2.545037 8 H 2.093898 2.420483 1.074116 3.476122 3.747240 9 C 2.989459 3.731787 3.161774 2.526739 2.752790 10 H 3.731787 4.603565 3.746474 3.074764 2.927605 11 C 2.526739 3.074764 3.303457 1.568307 2.173276 12 C 3.161774 3.746474 3.015590 3.303457 3.670050 13 H 2.967265 3.254496 2.957701 3.424660 4.042433 14 H 3.985619 4.621509 3.527287 4.217255 4.410941 15 H 2.752790 2.927605 3.670051 2.173276 3.055254 16 H 3.451343 3.991330 4.257117 2.173455 2.492322 6 7 8 9 10 6 H 0.000000 7 H 3.706972 0.000000 8 H 4.215416 1.822522 0.000000 9 C 3.451343 2.967266 3.985619 0.000000 10 H 3.991330 3.254498 4.621509 1.076102 0.000000 11 C 2.173455 3.424661 4.217255 1.506931 2.206699 12 C 4.257117 2.957702 3.527287 1.316539 2.073711 13 H 4.250401 3.259821 3.255852 2.090927 3.040629 14 H 5.226595 3.255853 3.885148 2.093898 2.420483 15 H 2.492322 4.042433 4.410941 2.141745 3.042481 16 H 2.459691 4.250402 5.226595 2.143240 2.426072 11 12 13 14 15 11 C 0.000000 12 C 2.490434 0.000000 13 H 2.739275 1.072426 0.000000 14 H 3.476122 1.074116 1.822523 0.000000 15 H 1.083692 2.687793 2.545037 3.747240 0.000000 16 H 1.084148 3.326833 3.706972 4.215416 1.752724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939112 3.2745735 2.1922655 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2165463868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684116757 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.002129602 0.000177586 0.000314865 2 1 0.000120170 0.000206517 -0.000014945 3 6 0.007113197 0.000786188 0.000124729 4 6 -0.001381346 -0.001278496 0.000957914 5 1 -0.000080181 -0.000253025 0.000188337 6 1 0.000159885 0.000122156 0.000263064 7 1 0.000676388 -0.000113934 -0.000002980 8 1 0.000668293 0.000353073 0.000052065 9 6 -0.002129614 0.000177690 -0.000314769 10 1 -0.000120193 0.000206550 0.000014952 11 6 0.001381388 -0.001278509 -0.000957917 12 6 -0.007112889 0.000785846 -0.000125339 13 1 -0.000676710 -0.000113889 0.000003518 14 1 -0.000668270 0.000353104 -0.000052102 15 1 0.000080180 -0.000253024 -0.000188335 16 1 -0.000159901 0.000122167 -0.000263055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113197 RMS 0.001603027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028949 Magnitude of corrector gradient = 0.0107098716 Magnitude of analytic gradient = 0.0111060975 Magnitude of difference = 0.0013998130 Angle between gradients (degrees)= 7.0576 Pt 19 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010143 at pt 30 Maximum DWI gradient std dev = 0.194670911 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466866 -0.018004 -0.287620 2 1 0 1.930515 0.080745 -1.253746 3 6 0 1.472457 -1.182677 0.325356 4 6 0 0.746845 1.198346 0.236700 5 1 0 0.769173 1.212846 1.320342 6 1 0 1.225618 2.104963 -0.117652 7 1 0 1.006786 -1.320815 1.281415 8 1 0 1.938021 -2.049244 -0.104667 9 6 0 -1.466866 -0.018023 0.287620 10 1 0 -1.930516 0.080720 1.253746 11 6 0 -0.746860 1.198336 -0.236699 12 6 0 -1.472442 -1.182696 -0.325356 13 1 0 -1.006770 -1.320828 -1.281416 14 1 0 -1.937994 -2.049269 0.104667 15 1 0 -0.769189 1.212837 -1.320341 16 1 0 -1.225645 2.104948 0.117652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076161 0.000000 3 C 1.316143 2.073551 0.000000 4 C 1.507597 2.207155 2.490711 0.000000 5 H 2.141800 3.042416 2.687589 1.083969 0.000000 6 H 2.143380 2.425912 3.326524 1.084779 1.752724 7 H 2.090661 3.040509 1.072372 2.739557 2.545077 8 H 2.093178 2.420184 1.073595 3.475956 3.746743 9 C 2.989596 3.731991 3.161876 2.526392 2.753438 10 H 3.731991 4.603811 3.746773 3.074367 2.928219 11 C 2.526392 3.074367 3.303104 1.566927 2.173233 12 C 3.161876 3.746773 3.015934 3.303104 3.670392 13 H 2.967129 3.254661 2.957595 3.424336 4.042601 14 H 3.984093 4.620347 3.525743 4.215779 4.409990 15 H 2.753438 2.928219 3.670392 2.173233 3.056102 16 H 3.452649 3.992427 4.258095 2.174124 2.494315 6 7 8 9 10 6 H 0.000000 7 H 3.706917 0.000000 8 H 4.214869 1.821821 0.000000 9 C 3.452649 2.967128 3.984093 0.000000 10 H 3.992427 3.254660 4.620347 1.076161 0.000000 11 C 2.174124 3.424335 4.215779 1.507597 2.207155 12 C 4.258095 2.957593 3.525743 1.316144 2.073552 13 H 4.251347 3.259219 3.253785 2.090661 3.040508 14 H 5.226424 3.253783 3.881663 2.093178 2.420185 15 H 2.494315 4.042600 4.409990 2.141800 3.042416 16 H 2.462531 4.251346 5.226425 2.143380 2.425912 11 12 13 14 15 11 C 0.000000 12 C 2.490711 0.000000 13 H 2.739557 1.072372 0.000000 14 H 3.475956 1.073595 1.821820 0.000000 15 H 1.083969 2.687589 2.545077 3.746743 0.000000 16 H 1.084779 3.326524 3.706917 4.214869 1.752724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939451 3.2748586 2.1923475 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2236375492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684118246 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.001969295 0.000793792 0.000111433 2 1 0.000075442 0.000185032 0.000007364 3 6 0.006797834 0.000581728 0.000376392 4 6 -0.000376321 -0.001131551 0.001138820 5 1 -0.000226330 -0.000260841 0.000023811 6 1 -0.000198915 -0.000162306 0.000322914 7 1 0.000665039 -0.000078002 0.000055366 8 1 0.000972015 0.000072215 -0.000059653 9 6 -0.001969273 0.000793607 -0.000111590 10 1 -0.000075393 0.000184975 -0.000007363 11 6 0.000376294 -0.001131516 -0.001138824 12 6 -0.006798251 0.000581910 -0.000375731 13 1 -0.000664652 -0.000078048 -0.000055889 14 1 -0.000972055 0.000072159 0.000059682 15 1 0.000226330 -0.000260841 -0.000023815 16 1 0.000198943 -0.000162315 -0.000322918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006798251 RMS 0.001522984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024228 Magnitude of corrector gradient = 0.0108583949 Magnitude of analytic gradient = 0.0105515398 Magnitude of difference = 0.0012546139 Angle between gradients (degrees)= 6.5153 Pt 19 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011187 at pt 31 Maximum DWI gradient std dev = 0.155682084 at pt 29 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 = 0.31332 NET REACTION COORDINATE UP TO THIS POINT = 5.96709 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 20 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474605 -0.016079 -0.286722 2 1 0 1.935908 0.091148 -1.253228 3 6 0 1.498933 -1.180031 0.325882 4 6 0 0.741568 1.193630 0.240873 5 1 0 0.760435 1.199353 1.325618 6 1 0 1.223658 2.104343 -0.102272 7 1 0 1.039465 -1.326604 1.282172 8 1 0 1.979684 -2.038078 -0.104738 9 6 0 -1.474605 -0.016099 0.286721 10 1 0 -1.935910 0.091122 1.253227 11 6 0 -0.741583 1.193621 -0.240873 12 6 0 -1.498918 -1.180050 -0.325882 13 1 0 -1.039442 -1.326617 -1.282172 14 1 0 -1.979658 -2.038103 0.104737 15 1 0 -0.760450 1.199344 -1.325618 16 1 0 -1.223684 2.104327 0.102273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076305 0.000000 3 C 1.315544 2.073748 0.000000 4 C 1.509668 2.207771 2.493009 0.000000 5 H 2.141718 3.043075 2.684459 1.084925 0.000000 6 H 2.143172 2.425893 3.323583 1.086074 1.752841 7 H 2.090035 3.040046 1.071020 2.743105 2.541693 8 H 2.092056 2.419617 1.073685 3.477976 3.743454 9 C 3.004444 3.743601 3.193462 2.525266 2.748097 10 H 3.743601 4.612297 3.778087 3.067453 2.916109 11 C 2.525266 3.067453 3.312905 1.559428 2.170250 12 C 3.193462 3.778087 3.067882 3.312905 3.673375 13 H 3.004807 3.295998 3.008433 3.441411 4.052240 14 H 4.021661 4.659339 3.589678 4.227021 4.413591 15 H 2.748096 2.916108 3.673375 2.170250 3.056492 16 H 3.453724 3.984131 4.271961 2.170436 2.500456 6 7 8 9 10 6 H 0.000000 7 H 3.704323 0.000000 8 H 4.210847 1.820364 0.000000 9 C 3.453724 3.004812 4.021661 0.000000 10 H 3.984131 3.296004 4.659338 1.076304 0.000000 11 C 2.170437 3.441414 4.227020 1.509668 2.207771 12 C 4.271961 3.008438 3.589677 1.315544 2.073746 13 H 4.276128 3.301168 3.317777 2.090036 3.040047 14 H 5.240606 3.317784 3.964879 2.092056 2.419616 15 H 2.500456 4.052243 4.413591 2.141718 3.043075 16 H 2.455875 4.276131 5.240605 2.143173 2.425893 11 12 13 14 15 11 C 0.000000 12 C 2.493009 0.000000 13 H 2.743105 1.071024 0.000000 14 H 3.477976 1.073685 1.820367 0.000000 15 H 1.084925 2.684459 2.541693 3.743454 0.000000 16 H 1.086074 3.323583 3.704323 4.210847 1.752841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7161381 3.2168788 2.1717465 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8095369295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000065 0.000000 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685110470 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000998994 0.001888488 -0.000067456 2 1 0.000000541 0.000042644 0.000066590 3 6 0.007095100 0.000000102 -0.000436448 4 6 0.003002449 -0.000988192 0.002089083 5 1 -0.000497438 -0.000178807 -0.000520085 6 1 -0.000666059 -0.000736420 0.000471652 7 1 -0.000149719 -0.000073383 0.000980884 8 1 0.000748695 0.000045635 -0.000120764 9 6 -0.000999066 0.001889188 0.000068073 10 1 -0.000000692 0.000042834 -0.000066554 11 6 -0.003002308 -0.000988414 -0.002089121 12 6 -0.007093631 -0.000001181 0.000433674 13 1 0.000148284 -0.000073169 -0.000978642 14 1 -0.000748564 0.000045790 0.000120632 15 1 0.000497440 -0.000178786 0.000520097 16 1 0.000665975 -0.000736329 -0.000471615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095100 RMS 0.001741337 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= -0.0007391144 Current lowest Hessian eigenvalue = 0.0003210175 Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005461 at pt 26 Maximum DWI gradient std dev = 0.260265971 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474279 -0.015376 -0.286816 2 1 0 1.935294 0.090402 -1.253376 3 6 0 1.499678 -1.180432 0.326315 4 6 0 0.746422 1.193357 0.241854 5 1 0 0.759349 1.200090 1.324935 6 1 0 1.221752 2.103979 -0.103489 7 1 0 1.035710 -1.325765 1.283440 8 1 0 1.979941 -2.038790 -0.104292 9 6 0 -1.474279 -0.015395 0.286816 10 1 0 -1.935296 0.090378 1.253376 11 6 0 -0.746438 1.193347 -0.241853 12 6 0 -1.499662 -1.180451 -0.326315 13 1 0 -1.035694 -1.325778 -1.283439 14 1 0 -1.979914 -2.038816 0.104291 15 1 0 -0.759365 1.200081 -1.324935 16 1 0 -1.221779 2.103963 0.103489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076087 0.000000 3 C 1.316787 2.073693 0.000000 4 C 1.506752 2.205819 2.491867 0.000000 5 H 2.141547 3.043343 2.685556 1.083179 0.000000 6 H 2.142206 2.426082 3.324053 1.083712 1.752491 7 H 2.091689 3.041417 1.073535 2.741270 2.541268 8 H 2.093612 2.419886 1.073710 3.476803 3.744713 9 C 3.003839 3.742803 3.194259 2.528759 2.746670 10 H 3.742804 4.611429 3.778021 3.071051 2.915081 11 C 2.528759 3.071051 3.317029 1.569269 2.173078 12 C 3.194259 3.778020 3.069522 3.317028 3.673791 13 H 3.001729 3.291389 3.006750 3.442165 4.050408 14 H 4.022278 4.658936 3.590777 4.230694 4.414074 15 H 2.746670 2.915081 3.673791 2.173078 3.054227 16 H 3.451473 3.982791 4.271209 2.173054 2.496755 6 7 8 9 10 6 H 0.000000 7 H 3.704231 0.000000 8 H 4.211578 1.823671 0.000000 9 C 3.451473 3.001728 4.022279 0.000000 10 H 3.982791 3.291389 4.658937 1.076087 0.000000 11 C 2.173054 3.442165 4.230695 1.506752 2.205819 12 C 4.271209 3.006749 3.590777 1.316787 2.073694 13 H 4.272186 3.298421 3.315544 2.091688 3.041416 14 H 5.239903 3.315542 3.965344 2.093612 2.419887 15 H 2.496755 4.050408 4.414074 2.141547 3.043343 16 H 2.452281 4.272186 5.239903 2.142206 2.426082 11 12 13 14 15 11 C 0.000000 12 C 2.491867 0.000000 13 H 2.741270 1.073533 0.000000 14 H 3.476803 1.073710 1.823670 0.000000 15 H 1.083179 2.685557 2.541267 3.744713 0.000000 16 H 1.083712 3.324053 3.704230 4.211578 1.752491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7149346 3.2128673 2.1700208 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7262600017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685130888 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.002194663 -0.000209063 0.000663226 2 1 0.000083793 0.000184489 -0.000081178 3 6 0.005616227 0.001211031 0.000427919 4 6 -0.002649910 -0.001424434 0.000468919 5 1 0.000078901 -0.000225706 0.000535581 6 1 0.000397492 0.000376275 0.000192837 7 1 0.001036222 -0.000010097 -0.000560657 8 1 0.000627832 0.000097556 -0.000044927 9 6 -0.002194674 -0.000209433 -0.000663412 10 1 -0.000083734 0.000184431 0.000081155 11 6 0.002649902 -0.001424358 -0.000468936 12 6 -0.005616841 0.001211509 -0.000426816 13 1 -0.001035637 -0.000010254 0.000559710 14 1 -0.000627861 0.000097504 0.000044983 15 1 -0.000078894 -0.000225714 -0.000535561 16 1 -0.000397481 0.000376266 -0.000192844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005616841 RMS 0.001447521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000451162 Magnitude of corrector gradient = 0.0101137233 Magnitude of analytic gradient = 0.0100287188 Magnitude of difference = 0.0057149024 Angle between gradients (degrees)= 32.9618 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009718 at pt 63 Maximum DWI gradient std dev = 0.082176447 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474604 -0.015850 -0.286840 2 1 0 1.934834 0.090612 -1.253810 3 6 0 1.499190 -1.179954 0.325867 4 6 0 0.742623 1.193383 0.240865 5 1 0 0.760361 1.199673 1.325256 6 1 0 1.223054 2.103890 -0.102793 7 1 0 1.039754 -1.325604 1.282690 8 1 0 1.979264 -2.038490 -0.104917 9 6 0 -1.474604 -0.015869 0.286839 10 1 0 -1.934836 0.090587 1.253809 11 6 0 -0.742638 1.193374 -0.240864 12 6 0 -1.499175 -1.179973 -0.325867 13 1 0 -1.039735 -1.325618 -1.282689 14 1 0 -1.979238 -2.038516 0.104917 15 1 0 -0.760377 1.199664 -1.325256 16 1 0 -1.223081 2.103874 0.102793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076186 0.000000 3 C 1.315732 2.073524 0.000000 4 C 1.508812 2.207152 2.492458 0.000000 5 H 2.141610 3.043186 2.684636 1.084555 0.000000 6 H 2.142533 2.425852 3.323195 1.085328 1.752431 7 H 2.089969 3.039846 1.071356 2.742076 2.541043 8 H 2.092570 2.419712 1.073840 3.477622 3.743905 9 C 3.004487 3.742887 3.193755 2.525966 2.747895 10 H 3.742888 4.611127 3.777285 3.067735 2.915350 11 C 2.525965 3.067735 3.313557 1.561430 2.170663 12 C 3.193754 3.777284 3.068379 3.313557 3.673476 13 H 3.004847 3.294632 3.009121 3.441421 4.052014 14 H 4.021651 4.658249 3.589625 4.227550 4.413672 15 H 2.747894 2.915349 3.673476 2.170663 3.055791 16 H 3.452905 3.983217 4.271305 2.170725 2.499207 6 7 8 9 10 6 H 0.000000 7 H 3.703321 0.000000 8 H 4.210840 1.821082 0.000000 9 C 3.452905 3.004850 4.021651 0.000000 10 H 3.983218 3.294635 4.658249 1.076186 0.000000 11 C 2.170725 3.441423 4.227550 1.508812 2.207153 12 C 4.271305 3.009123 3.589625 1.315732 2.073524 13 H 4.274797 3.302339 3.318085 2.089969 3.039846 14 H 5.239975 3.318088 3.964060 2.092570 2.419712 15 H 2.499207 4.052015 4.413672 2.141610 3.043186 16 H 2.454759 4.274798 5.239975 2.142533 2.425852 11 12 13 14 15 11 C 0.000000 12 C 2.492458 0.000000 13 H 2.742076 1.071357 0.000000 14 H 3.477622 1.073840 1.821083 0.000000 15 H 1.084555 2.684636 2.541043 3.743905 0.000000 16 H 1.085328 3.323195 3.703322 4.210840 1.752431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7169321 3.2159050 2.1715659 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8059061844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000029 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685130579 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.001168273 0.001360350 -0.000036076 2 1 0.000060496 0.000106916 -0.000007252 3 6 0.006918746 0.000135010 -0.000311951 4 6 0.001756907 -0.001075288 0.001898268 5 1 -0.000361824 -0.000216346 -0.000283482 6 1 -0.000380626 -0.000344730 0.000349600 7 1 0.000016720 -0.000123871 0.000779630 8 1 0.000681098 0.000158029 -0.000061149 9 6 -0.001168294 0.001360644 0.000036326 10 1 -0.000060536 0.000106979 0.000007243 11 6 -0.001756898 -0.001075335 -0.001898231 12 6 -0.006918333 0.000134480 0.000311136 13 1 -0.000017121 -0.000123809 -0.000779036 14 1 -0.000681069 0.000158053 0.000061119 15 1 0.000361819 -0.000216344 0.000283458 16 1 0.000380643 -0.000344737 -0.000349602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918746 RMS 0.001591902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000325820 Magnitude of corrector gradient = 0.0097017283 Magnitude of analytic gradient = 0.0110290206 Magnitude of difference = 0.0052198410 Angle between gradients (degrees)= 28.2475 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007853 at pt 28 Maximum DWI gradient std dev = 0.238156711 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474338 -0.015442 -0.286784 2 1 0 1.934897 0.090177 -1.253655 3 6 0 1.499796 -1.180310 0.326311 4 6 0 0.745821 1.193320 0.241729 5 1 0 0.759730 1.200147 1.325026 6 1 0 1.222169 2.103884 -0.103381 7 1 0 1.036216 -1.325455 1.283594 8 1 0 1.978999 -2.039055 -0.104590 9 6 0 -1.474338 -0.015461 0.286784 10 1 0 -1.934899 0.090152 1.253655 11 6 0 -0.745837 1.193310 -0.241729 12 6 0 -1.499780 -1.180329 -0.326311 13 1 0 -1.036198 -1.325469 -1.283594 14 1 0 -1.978973 -2.039080 0.104590 15 1 0 -0.759746 1.200138 -1.325026 16 1 0 -1.222196 2.103868 0.103381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316606 2.073582 0.000000 4 C 1.507039 2.206128 2.491937 0.000000 5 H 2.141554 3.043460 2.685462 1.083408 0.000000 6 H 2.142141 2.426134 3.323798 1.084036 1.752408 7 H 2.091452 3.041262 1.073482 2.741175 2.541029 8 H 2.093534 2.419901 1.073664 3.476911 3.744710 9 C 3.003942 3.742592 3.194355 2.528297 2.747128 10 H 3.742592 4.611065 3.777720 3.070380 2.915169 11 C 2.528297 3.070379 3.316565 1.568048 2.172901 12 C 3.194355 3.777719 3.069751 3.316565 3.674094 13 H 3.002097 3.291254 3.007346 3.441874 4.050801 14 H 4.021647 4.657998 3.590053 4.229861 4.413905 15 H 2.747128 2.915169 3.674095 2.172901 3.054764 16 H 3.451810 3.982930 4.271388 2.172862 2.497430 6 7 8 9 10 6 H 0.000000 7 H 3.703869 0.000000 8 H 4.211500 1.823491 0.000000 9 C 3.451811 3.002099 4.021647 0.000000 10 H 3.982930 3.291256 4.657998 1.076155 0.000000 11 C 2.172862 3.441875 4.229861 1.507039 2.206128 12 C 4.271388 3.007347 3.590052 1.316606 2.073582 13 H 4.272421 3.299296 3.315217 2.091452 3.041262 14 H 5.239724 3.315219 3.963496 2.093535 2.419901 15 H 2.497430 4.050803 4.413905 2.141554 3.043460 16 H 2.453093 4.272421 5.239724 2.142141 2.426134 11 12 13 14 15 11 C 0.000000 12 C 2.491937 0.000000 13 H 2.741175 1.073482 0.000000 14 H 3.476911 1.073664 1.823491 0.000000 15 H 1.083408 2.685462 2.541030 3.744710 0.000000 16 H 1.084036 3.323799 3.703869 4.211500 1.752408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7152913 3.2131399 2.1702393 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7362988349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000037 0.000000 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685139155 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.002067345 -0.000011621 0.000480609 2 1 0.000061439 0.000196632 -0.000038063 3 6 0.005575231 0.001034138 0.000517429 4 6 -0.001897310 -0.001291042 0.000666112 5 1 -0.000021496 -0.000242070 0.000397522 6 1 0.000227153 0.000237866 0.000221482 7 1 0.001002972 -0.000019839 -0.000521429 8 1 0.000707745 0.000095980 -0.000044489 9 6 -0.002067380 -0.000011752 -0.000480613 10 1 -0.000061457 0.000196650 0.000038063 11 6 0.001897376 -0.001291036 -0.000666145 12 6 -0.005575211 0.001034168 -0.000517382 13 1 -0.001003001 -0.000019888 0.000521381 14 1 -0.000707723 0.000095989 0.000044491 15 1 0.000021509 -0.000242067 -0.000397491 16 1 -0.000227194 0.000237894 -0.000221477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575231 RMS 0.001366936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000221048 Magnitude of corrector gradient = 0.0098663743 Magnitude of analytic gradient = 0.0094704102 Magnitude of difference = 0.0040862732 Angle between gradients (degrees)= 24.2882 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010330 at pt 63 Maximum DWI gradient std dev = 0.113393335 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474602 -0.015740 -0.286814 2 1 0 1.934591 0.090432 -1.253938 3 6 0 1.499269 -1.179975 0.325947 4 6 0 0.743119 1.193289 0.240963 5 1 0 0.760149 1.199831 1.325167 6 1 0 1.222607 2.103841 -0.103056 7 1 0 1.039820 -1.325357 1.283026 8 1 0 1.979222 -2.038695 -0.104886 9 6 0 -1.474602 -0.015759 0.286814 10 1 0 -1.934593 0.090407 1.253937 11 6 0 -0.743135 1.193280 -0.240963 12 6 0 -1.499253 -1.179995 -0.325947 13 1 0 -1.039803 -1.325370 -1.283025 14 1 0 -1.979196 -2.038721 0.104886 15 1 0 -0.760165 1.199822 -1.325167 16 1 0 -1.222634 2.103825 0.103057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076193 0.000000 3 C 1.315875 2.073517 0.000000 4 C 1.508432 2.206950 2.492262 0.000000 5 H 2.141621 3.043331 2.684813 1.084357 0.000000 6 H 2.142403 2.425957 3.323256 1.085063 1.752405 7 H 2.090103 3.039943 1.071555 2.741807 2.540978 8 H 2.092866 2.419812 1.073952 3.477540 3.744228 9 C 3.004472 3.742698 3.193875 2.526299 2.747717 10 H 3.742698 4.610859 3.777094 3.067998 2.915053 11 C 2.526299 3.067997 3.313925 1.562435 2.170868 12 C 3.193874 3.777093 3.068566 3.313925 3.673506 13 H 3.004962 3.294291 3.009454 3.441656 4.052053 14 H 4.021766 4.658049 3.589712 4.227932 4.413764 15 H 2.747717 2.915052 3.673506 2.170868 3.055425 16 H 3.452483 3.982871 4.271040 2.170779 2.498437 6 7 8 9 10 6 H 0.000000 7 H 3.703246 0.000000 8 H 4.211066 1.821436 0.000000 9 C 3.452483 3.004963 4.021766 0.000000 10 H 3.982871 3.294293 4.658050 1.076193 0.000000 11 C 2.170778 3.441657 4.227932 1.508432 2.206950 12 C 4.271039 3.009455 3.589711 1.315875 2.073517 13 H 4.274379 3.302946 3.318336 2.090102 3.039943 14 H 5.239809 3.318337 3.963973 2.092866 2.419812 15 H 2.498437 4.052054 4.413765 2.141621 3.043331 16 H 2.453912 4.274379 5.239809 2.142403 2.425957 11 12 13 14 15 11 C 0.000000 12 C 2.492262 0.000000 13 H 2.741807 1.071554 0.000000 14 H 3.477540 1.073952 1.821435 0.000000 15 H 1.084357 2.684813 2.540978 3.744228 0.000000 16 H 1.085063 3.323257 3.703246 4.211066 1.752405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7169424 3.2154462 2.1714215 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7985953995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685137670 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.001286473 0.001080866 0.000006991 2 1 0.000059753 0.000128861 -0.000002623 3 6 0.006852240 0.000224040 -0.000276098 4 6 0.001156161 -0.001088727 0.001726899 5 1 -0.000285897 -0.000227646 -0.000163554 6 1 -0.000244129 -0.000221583 0.000328426 7 1 0.000099272 -0.000128075 0.000653138 8 1 0.000631085 0.000232334 -0.000027948 9 6 -0.001286479 0.001080933 -0.000006935 10 1 -0.000059746 0.000128859 0.000002608 11 6 -0.001156195 -0.001088716 -0.001726854 12 6 -0.006852317 0.000223906 0.000276200 13 1 -0.000099190 -0.000128091 -0.000653305 14 1 -0.000631102 0.000232302 0.000027968 15 1 0.000285894 -0.000227649 0.000163525 16 1 0.000244176 -0.000221614 -0.000328438 ------------------------------------------------------------------- Cartesian Forces: Max 0.006852317 RMS 0.001537189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000179821 Magnitude of corrector gradient = 0.0095366266 Magnitude of analytic gradient = 0.0106499554 Magnitude of difference = 0.0038499444 Angle between gradients (degrees)= 21.0714 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008904 at pt 29 Maximum DWI gradient std dev = 0.225432667 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474377 -0.015500 -0.286772 2 1 0 1.934748 0.090086 -1.253758 3 6 0 1.499845 -1.180247 0.326304 4 6 0 0.745473 1.193324 0.241648 5 1 0 0.759944 1.200170 1.325079 6 1 0 1.222416 2.103873 -0.103329 7 1 0 1.036488 -1.325348 1.283627 8 1 0 1.978539 -2.039151 -0.104740 9 6 0 -1.474377 -0.015519 0.286771 10 1 0 -1.934750 0.090061 1.253758 11 6 0 -0.745489 1.193315 -0.241647 12 6 0 -1.499830 -1.180267 -0.326304 13 1 0 -1.036468 -1.325362 -1.283626 14 1 0 -1.978513 -2.039177 0.104739 15 1 0 -0.759960 1.200160 -1.325078 16 1 0 -1.222443 2.103858 0.103329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076175 0.000000 3 C 1.316490 2.073520 0.000000 4 C 1.507244 2.206297 2.492005 0.000000 5 H 2.141571 3.043493 2.685403 1.083549 0.000000 6 H 2.142167 2.426158 3.323703 1.084243 1.752401 7 H 2.091315 3.041159 1.073416 2.741190 2.540952 8 H 2.093437 2.419879 1.073621 3.476972 3.744670 9 C 3.004014 3.742528 3.194394 2.528057 2.747394 10 H 3.742529 4.610927 3.777605 3.070041 2.915271 11 C 2.528057 3.070041 3.316307 1.567336 2.172788 12 C 3.194394 3.777604 3.069845 3.316307 3.674251 13 H 3.002299 3.291277 3.007626 3.441737 4.051018 14 H 4.021318 4.657562 3.589683 4.229410 4.413813 15 H 2.747394 2.915270 3.674252 2.172788 3.055068 16 H 3.452056 3.983066 4.271524 2.172762 2.497835 6 7 8 9 10 6 H 0.000000 7 H 3.703751 0.000000 8 H 4.211458 1.823331 0.000000 9 C 3.452057 3.002302 4.021318 0.000000 10 H 3.983066 3.291281 4.657563 1.076175 0.000000 11 C 2.172763 3.441739 4.229410 1.507244 2.206297 12 C 4.271524 3.007629 3.589683 1.316490 2.073520 13 H 4.272623 3.299686 3.315047 2.091315 3.041159 14 H 5.239666 3.315050 3.962593 2.093437 2.419879 15 H 2.497836 4.051020 4.413813 2.141571 3.043493 16 H 2.453577 4.272625 5.239666 2.142167 2.426158 11 12 13 14 15 11 C 0.000000 12 C 2.492005 0.000000 13 H 2.741189 1.073416 0.000000 14 H 3.476972 1.073621 1.823332 0.000000 15 H 1.083549 2.685403 2.540952 3.744670 0.000000 16 H 1.084243 3.323703 3.703752 4.211458 1.752401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154259 3.2133066 2.1703429 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7414609726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000034 0.000000 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685142463 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.001981194 0.000141556 0.000391984 2 1 0.000053876 0.000198331 -0.000026090 3 6 0.005569185 0.000930203 0.000551982 4 6 -0.001455169 -0.001224712 0.000783476 5 1 -0.000077592 -0.000246985 0.000311122 6 1 0.000125235 0.000143802 0.000242904 7 1 0.000968991 -0.000023207 -0.000476485 8 1 0.000756000 0.000081056 -0.000050605 9 6 -0.001981237 0.000141597 -0.000391864 10 1 -0.000053929 0.000198388 0.000026096 11 6 0.001455258 -0.001224737 -0.000783504 12 6 -0.005568846 0.000929956 -0.000552511 13 1 -0.000969332 -0.000023202 0.000476906 14 1 -0.000755950 0.000081094 0.000050578 15 1 0.000077605 -0.000246980 -0.000311094 16 1 -0.000125289 0.000143839 -0.000242895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569185 RMS 0.001331729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000131468 Magnitude of corrector gradient = 0.0097757164 Magnitude of analytic gradient = 0.0092264915 Magnitude of difference = 0.0031604276 Angle between gradients (degrees)= 18.8617 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010514 at pt 62 Maximum DWI gradient std dev = 0.130420292 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474593 -0.015676 -0.286804 2 1 0 1.934496 0.090353 -1.253983 3 6 0 1.499309 -1.180000 0.325995 4 6 0 0.743428 1.193245 0.241029 5 1 0 0.760026 1.199922 1.325119 6 1 0 1.222344 2.103823 -0.103211 7 1 0 1.039775 -1.325244 1.283194 8 1 0 1.979271 -2.038793 -0.104836 9 6 0 -1.474593 -0.015695 0.286804 10 1 0 -1.934498 0.090328 1.253983 11 6 0 -0.743443 1.193235 -0.241029 12 6 0 -1.499293 -1.180019 -0.325995 13 1 0 -1.039758 -1.325257 -1.283193 14 1 0 -1.979245 -2.038818 0.104836 15 1 0 -0.760041 1.199912 -1.325119 16 1 0 -1.222372 2.103807 0.103211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076192 0.000000 3 C 1.315972 2.073527 0.000000 4 C 1.508211 2.206825 2.492160 0.000000 5 H 2.141630 3.043401 2.684924 1.084238 0.000000 6 H 2.142338 2.426005 3.323314 1.084903 1.752399 7 H 2.090198 3.040018 1.071680 2.741662 2.540960 8 H 2.093039 2.419877 1.074014 3.477499 3.744410 9 C 3.004450 3.742614 3.193937 2.526509 2.747607 10 H 3.742615 4.610750 3.777026 3.068190 2.914913 11 C 2.526509 3.068189 3.314166 1.563063 2.171010 12 C 3.193936 3.777025 3.068665 3.314166 3.673529 13 H 3.004955 3.294085 3.009559 3.441781 4.052042 14 H 4.021875 4.658018 3.589821 4.228206 4.413857 15 H 2.747607 2.914912 3.673529 2.171010 3.055219 16 H 3.452237 3.982686 4.270897 2.170826 2.497993 6 7 8 9 10 6 H 0.000000 7 H 3.703235 0.000000 8 H 4.211200 1.821657 0.000000 9 C 3.452237 3.004955 4.021876 0.000000 10 H 3.982686 3.294086 4.658019 1.076192 0.000000 11 C 2.170826 3.441781 4.228206 1.508211 2.206825 12 C 4.270897 3.009559 3.589821 1.315972 2.073527 13 H 4.274115 3.303150 3.318463 2.090197 3.040017 14 H 5.239746 3.318463 3.964065 2.093039 2.419877 15 H 2.497992 4.052042 4.413857 2.141630 3.043401 16 H 2.453415 4.274115 5.239746 2.142338 2.426004 11 12 13 14 15 11 C 0.000000 12 C 2.492160 0.000000 13 H 2.741662 1.071679 0.000000 14 H 3.477499 1.074014 1.821656 0.000000 15 H 1.084238 2.684924 2.540961 3.744410 0.000000 16 H 1.084903 3.323314 3.703235 4.211200 1.752399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7168946 3.2151741 2.1713219 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7934310676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685140917 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.001362907 0.000909992 0.000048001 2 1 0.000060775 0.000140022 -0.000002816 3 6 0.006808511 0.000292396 -0.000258122 4 6 0.000782618 -0.001103706 0.001615955 5 1 -0.000240472 -0.000233075 -0.000091694 6 1 -0.000160449 -0.000148225 0.000316076 7 1 0.000153506 -0.000129468 0.000573564 8 1 0.000599332 0.000272132 -0.000009903 9 6 -0.001362907 0.000909910 -0.000048060 10 1 -0.000060746 0.000139986 0.000002802 11 6 -0.000782662 -0.001103671 -0.001615920 12 6 -0.006808830 0.000292495 0.000258697 13 1 -0.000153184 -0.000129523 -0.000574108 14 1 -0.000599371 0.000272074 0.000009949 15 1 0.000240473 -0.000233079 0.000091670 16 1 0.000160501 -0.000148259 -0.000316091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808830 RMS 0.001510166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000114366 Magnitude of corrector gradient = 0.0094630518 Magnitude of analytic gradient = 0.0104627400 Magnitude of difference = 0.0030324026 Angle between gradients (degrees)= 16.5423 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009482 at pt 29 Maximum DWI gradient std dev = 0.216482489 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474403 -0.015541 -0.286767 2 1 0 1.934693 0.090055 -1.253803 3 6 0 1.499864 -1.180209 0.326290 4 6 0 0.745241 1.193332 0.241593 5 1 0 0.760063 1.200170 1.325108 6 1 0 1.222576 2.103870 -0.103285 7 1 0 1.036653 -1.325312 1.283612 8 1 0 1.978299 -2.039184 -0.104826 9 6 0 -1.474403 -0.015560 0.286766 10 1 0 -1.934695 0.090030 1.253802 11 6 0 -0.745257 1.193322 -0.241593 12 6 0 -1.499849 -1.180229 -0.326290 13 1 0 -1.036632 -1.325325 -1.283611 14 1 0 -1.978273 -2.039210 0.104825 15 1 0 -0.760079 1.200161 -1.325108 16 1 0 -1.222602 2.103854 0.103286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076186 0.000000 3 C 1.316412 2.073485 0.000000 4 C 1.507386 2.206405 2.492053 0.000000 5 H 2.141583 3.043500 2.685359 1.083638 0.000000 6 H 2.142191 2.426159 3.323643 1.084374 1.752398 7 H 2.091223 3.041087 1.073352 2.741220 2.540922 8 H 2.093358 2.419857 1.073591 3.477010 3.744627 9 C 3.004064 3.742518 3.194407 2.527901 2.747543 10 H 3.742519 4.610883 3.777563 3.069837 2.915342 11 C 2.527901 3.069837 3.316129 1.566861 2.172691 12 C 3.194407 3.777562 3.069876 3.316129 3.674319 13 H 3.002421 3.291346 3.007766 3.441650 4.051131 14 H 4.021138 4.657353 3.589480 4.229132 4.413746 15 H 2.747543 2.915341 3.674319 2.172691 3.055238 16 H 3.452219 3.983163 4.271607 2.172692 2.498091 6 7 8 9 10 6 H 0.000000 7 H 3.703692 0.000000 8 H 4.211415 1.823203 0.000000 9 C 3.452219 3.002424 4.021138 0.000000 10 H 3.983164 3.291350 4.657353 1.076186 0.000000 11 C 2.172692 3.441652 4.229132 1.507386 2.206405 12 C 4.271607 3.007769 3.589479 1.316412 2.073485 13 H 4.272770 3.299870 3.314956 2.091223 3.041087 14 H 5.239642 3.314961 3.962122 2.093358 2.419857 15 H 2.498091 4.051133 4.413746 2.141583 3.043500 16 H 2.453888 4.272772 5.239641 2.142191 2.426159 11 12 13 14 15 11 C 0.000000 12 C 2.492053 0.000000 13 H 2.741220 1.073353 0.000000 14 H 3.477010 1.073591 1.823205 0.000000 15 H 1.083638 2.685359 2.540922 3.744627 0.000000 16 H 1.084374 3.323643 3.703692 4.211415 1.752398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155176 3.2134328 2.1704120 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7451460024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685144055 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.001922398 0.000252450 0.000338258 2 1 0.000049596 0.000197131 -0.000019878 3 6 0.005579049 0.000860617 0.000562922 4 6 -0.001165725 -0.001188307 0.000861116 5 1 -0.000112072 -0.000248853 0.000257257 6 1 0.000060039 0.000083822 0.000256535 7 1 0.000938564 -0.000025113 -0.000434982 8 1 0.000785163 0.000068299 -0.000056380 9 6 -0.001922444 0.000252605 -0.000338061 10 1 -0.000049663 0.000197209 0.000019884 11 6 0.001165816 -0.001188345 -0.000861130 12 6 -0.005578553 0.000860205 -0.000563757 13 1 -0.000939059 -0.000025081 0.000435640 14 1 -0.000785100 0.000068353 0.000056339 15 1 0.000112082 -0.000248847 -0.000257238 16 1 -0.000060091 0.000083857 -0.000256525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579049 RMS 0.001315323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000088072 Magnitude of corrector gradient = 0.0097302416 Magnitude of analytic gradient = 0.0091128249 Magnitude of difference = 0.0025714828 Angle between gradients (degrees)= 15.2337 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010567 at pt 31 Maximum DWI gradient std dev = 0.140783760 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474584 -0.015636 -0.286800 2 1 0 1.934455 0.090314 -1.253999 3 6 0 1.499335 -1.180020 0.326026 4 6 0 0.743637 1.193221 0.241077 5 1 0 0.759955 1.199973 1.325093 6 1 0 1.222185 2.103814 -0.103301 7 1 0 1.039690 -1.325188 1.283283 8 1 0 1.979322 -2.038847 -0.104794 9 6 0 -1.474584 -0.015654 0.286800 10 1 0 -1.934457 0.090290 1.253999 11 6 0 -0.743653 1.193212 -0.241076 12 6 0 -1.499320 -1.180040 -0.326026 13 1 0 -1.039674 -1.325202 -1.283283 14 1 0 -1.979295 -2.038872 0.104794 15 1 0 -0.759970 1.199963 -1.325093 16 1 0 -1.222212 2.103799 0.103301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076188 0.000000 3 C 1.316039 2.073538 0.000000 4 C 1.508068 2.206740 2.492102 0.000000 5 H 2.141634 3.043437 2.684993 1.084160 0.000000 6 H 2.142299 2.426029 3.323357 1.084797 1.752397 7 H 2.090268 3.040075 1.071769 2.741574 2.540952 8 H 2.093148 2.419920 1.074046 3.477471 3.744514 9 C 3.004431 3.742570 3.193976 2.526653 2.747538 10 H 3.742571 4.610697 3.777002 3.068331 2.914842 11 C 2.526653 3.068331 3.314337 1.563491 2.171121 12 C 3.193975 3.777001 3.068730 3.314337 3.673551 13 H 3.004902 3.293931 3.009571 3.441849 4.052011 14 H 4.021954 4.658024 3.589908 4.228399 4.413925 15 H 2.747538 2.914841 3.673551 2.171121 3.055103 16 H 3.452085 3.982578 4.270819 2.170875 2.497731 6 7 8 9 10 6 H 0.000000 7 H 3.703239 0.000000 8 H 4.211282 1.821805 0.000000 9 C 3.452085 3.004902 4.021954 0.000000 10 H 3.982578 3.293932 4.658025 1.076189 0.000000 11 C 2.170875 3.441849 4.228400 1.508068 2.206740 12 C 4.270819 3.009571 3.589908 1.316040 2.073538 13 H 4.273934 3.303183 3.318502 2.090268 3.040074 14 H 5.239716 3.318502 3.964161 2.093148 2.419920 15 H 2.497731 4.052011 4.413925 2.141634 3.043437 16 H 2.453113 4.273934 5.239717 2.142299 2.426029 11 12 13 14 15 11 C 0.000000 12 C 2.492102 0.000000 13 H 2.741574 1.071768 0.000000 14 H 3.477471 1.074046 1.821804 0.000000 15 H 1.084160 2.684993 2.540953 3.744514 0.000000 16 H 1.084797 3.323358 3.703239 4.211282 1.752397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7168401 3.2149927 2.1712489 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7896455131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000030 0.000000 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685142656 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.001416114 0.000796403 0.000081526 2 1 0.000062566 0.000146686 -0.000004684 3 6 0.006771199 0.000345759 -0.000244300 4 6 0.000530425 -0.001117289 0.001540165 5 1 -0.000212045 -0.000235778 -0.000045392 6 1 -0.000105550 -0.000099643 0.000307321 7 1 0.000194099 -0.000129211 0.000517375 8 1 0.000580650 0.000293139 -0.000000102 9 6 -0.001416112 0.000796227 -0.000081651 10 1 -0.000062530 0.000146634 0.000004673 11 6 -0.000530466 -0.001117247 -0.001540144 12 6 -0.006771630 0.000345992 0.000245108 13 1 -0.000193666 -0.000129286 -0.000518096 14 1 -0.000580699 0.000293068 0.000000159 15 1 0.000212048 -0.000235781 0.000045379 16 1 0.000105595 -0.000099672 -0.000307335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771630 RMS 0.001493995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080177 Magnitude of corrector gradient = 0.0094270533 Magnitude of analytic gradient = 0.0103506983 Magnitude of difference = 0.0024987602 Angle between gradients (degrees)= 13.4982 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009822 at pt 29 Maximum DWI gradient std dev = 0.209743799 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474422 -0.015569 -0.286764 2 1 0 1.934673 0.090047 -1.253824 3 6 0 1.499869 -1.180184 0.326276 4 6 0 0.745078 1.193337 0.241553 5 1 0 0.760129 1.200165 1.325125 6 1 0 1.222678 2.103867 -0.103253 7 1 0 1.036772 -1.325299 1.283585 8 1 0 1.978170 -2.039193 -0.104878 9 6 0 -1.474422 -0.015588 0.286764 10 1 0 -1.934675 0.090022 1.253823 11 6 0 -0.745093 1.193328 -0.241553 12 6 0 -1.499853 -1.180203 -0.326276 13 1 0 -1.036751 -1.325313 -1.283585 14 1 0 -1.978144 -2.039218 0.104878 15 1 0 -0.760145 1.200155 -1.325125 16 1 0 -1.222705 2.103851 0.103253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076192 0.000000 3 C 1.316357 2.073465 0.000000 4 C 1.507486 2.206476 2.492085 0.000000 5 H 2.141590 3.043499 2.685325 1.083698 0.000000 6 H 2.142209 2.426154 3.323601 1.084462 1.752396 7 H 2.091155 3.041032 1.073293 2.741249 2.540910 8 H 2.093299 2.419840 1.073575 3.477036 3.744592 9 C 3.004100 3.742525 3.194409 2.527790 2.747629 10 H 3.742526 4.610872 3.777546 3.069702 2.915385 11 C 2.527790 3.069701 3.315998 1.566525 2.172607 12 C 3.194409 3.777545 3.069879 3.315998 3.674343 13 H 3.002510 3.291426 3.007849 3.441592 4.051195 14 H 4.021039 4.657250 3.589364 4.228952 4.413700 15 H 2.747629 2.915384 3.674344 2.172607 3.055332 16 H 3.452325 3.983228 4.271655 2.172633 2.498250 6 7 8 9 10 6 H 0.000000 7 H 3.703655 0.000000 8 H 4.211379 1.823103 0.000000 9 C 3.452325 3.002514 4.021039 0.000000 10 H 3.983228 3.291430 4.657250 1.076192 0.000000 11 C 2.172633 3.441594 4.228952 1.507486 2.206476 12 C 4.271655 3.007852 3.589363 1.316356 2.073464 13 H 4.272877 3.299978 3.314924 2.091155 3.041032 14 H 5.239632 3.314928 3.961871 2.093299 2.419840 15 H 2.498250 4.051197 4.413700 2.141590 3.043499 16 H 2.454088 4.272879 5.239631 2.142209 2.426154 11 12 13 14 15 11 C 0.000000 12 C 2.492085 0.000000 13 H 2.741248 1.073294 0.000000 14 H 3.477036 1.073575 1.823105 0.000000 15 H 1.083698 2.685326 2.540910 3.744592 0.000000 16 H 1.084462 3.323601 3.703655 4.211379 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155913 3.2135311 2.1704630 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7479891300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685144920 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.001880093 0.000332256 0.000302423 2 1 0.000047013 0.000195324 -0.000016013 3 6 0.005597730 0.000810500 0.000561028 4 6 -0.000965799 -0.001166181 0.000916512 5 1 -0.000134037 -0.000249645 0.000221881 6 1 0.000016657 0.000044136 0.000265547 7 1 0.000911219 -0.000026918 -0.000397489 8 1 0.000802029 0.000060578 -0.000060306 9 6 -0.001880140 0.000332477 -0.000302182 10 1 -0.000047084 0.000195411 0.000016017 11 6 0.000965884 -0.001166222 -0.000916512 12 6 -0.005597169 0.000809997 -0.000562004 13 1 -0.000911779 -0.000026874 0.000398250 14 1 -0.000801960 0.000060638 0.000060258 15 1 0.000134044 -0.000249641 -0.000221870 16 1 -0.000016701 0.000044164 -0.000265538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597730 RMS 0.001307926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064184 Magnitude of corrector gradient = 0.0097026563 Magnitude of analytic gradient = 0.0090615738 Magnitude of difference = 0.0021717171 Angle between gradients (degrees)= 12.7049 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010578 at pt 31 Maximum DWI gradient std dev = 0.147621273 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474576 -0.015609 -0.286798 2 1 0 1.934435 0.090292 -1.254005 3 6 0 1.499357 -1.180037 0.326048 4 6 0 0.743787 1.193208 0.241113 5 1 0 0.759915 1.200004 1.325078 6 1 0 1.222087 2.103810 -0.103356 7 1 0 1.039594 -1.325160 1.283335 8 1 0 1.979352 -2.038881 -0.104765 9 6 0 -1.474576 -0.015627 0.286798 10 1 0 -1.934437 0.090268 1.254004 11 6 0 -0.743802 1.193199 -0.241112 12 6 0 -1.499341 -1.180056 -0.326048 13 1 0 -1.039578 -1.325174 -1.283334 14 1 0 -1.979326 -2.038906 0.104765 15 1 0 -0.759931 1.199994 -1.325078 16 1 0 -1.222115 2.103794 0.103356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076185 0.000000 3 C 1.316088 2.073546 0.000000 4 C 1.507972 2.206681 2.492066 0.000000 5 H 2.141634 3.043456 2.685038 1.084107 0.000000 6 H 2.142274 2.426044 3.323389 1.084724 1.752396 7 H 2.090323 3.040121 1.071840 2.741516 2.540948 8 H 2.093219 2.419948 1.074061 3.477449 3.744576 9 C 3.004414 3.742545 3.194004 2.526757 2.747496 10 H 3.742546 4.610670 3.776998 3.068438 2.914807 11 C 2.526757 3.068437 3.314465 1.563797 2.171213 12 C 3.194004 3.776997 3.068781 3.314465 3.673574 13 H 3.004832 3.293806 3.009545 3.441885 4.051976 14 H 4.022001 4.658032 3.589966 4.228533 4.413971 15 H 2.747496 2.914807 3.673574 2.171213 3.055039 16 H 3.451989 3.982515 4.270778 2.170924 2.497576 6 7 8 9 10 6 H 0.000000 7 H 3.703249 0.000000 8 H 4.211335 1.821911 0.000000 9 C 3.451989 3.004831 4.022001 0.000000 10 H 3.982515 3.293806 4.658033 1.076185 0.000000 11 C 2.170924 3.441885 4.228534 1.507972 2.206681 12 C 4.270778 3.009545 3.589966 1.316088 2.073547 13 H 4.273805 3.303142 3.318485 2.090323 3.040120 14 H 5.239700 3.318484 3.964219 2.093219 2.419948 15 H 2.497576 4.051977 4.413972 2.141634 3.043456 16 H 2.452928 4.273805 5.239701 2.142274 2.426043 11 12 13 14 15 11 C 0.000000 12 C 2.492066 0.000000 13 H 2.741516 1.071838 0.000000 14 H 3.477449 1.074061 1.821910 0.000000 15 H 1.084107 2.685038 2.540948 3.744576 0.000000 16 H 1.084724 3.323389 3.703249 4.211334 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7167877 3.2148630 2.1711932 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7867452157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000029 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685143697 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.001455128 0.000717935 0.000107581 2 1 0.000064154 0.000151096 -0.000006655 3 6 0.006735650 0.000387454 -0.000229816 4 6 0.000353128 -0.001128076 0.001485654 5 1 -0.000193796 -0.000237265 -0.000014219 6 1 -0.000068612 -0.000066518 0.000300988 7 1 0.000227197 -0.000127935 0.000473505 8 1 0.000570868 0.000303370 0.000005088 9 6 -0.001455126 0.000717707 -0.000107739 10 1 -0.000064116 0.000151039 0.000006646 11 6 -0.000353159 -0.001128034 -0.001485648 12 6 -0.006736119 0.000387754 0.000230716 13 1 -0.000226726 -0.000128017 -0.000474289 14 1 -0.000570920 0.000303295 -0.000005026 15 1 0.000193803 -0.000237266 0.000014214 16 1 0.000068647 -0.000066540 -0.000301001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736119 RMS 0.001482611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060254 Magnitude of corrector gradient = 0.0094093660 Magnitude of analytic gradient = 0.0102718275 Magnitude of difference = 0.0021297562 Angle between gradients (degrees)= 11.3675 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010038 at pt 29 Maximum DWI gradient std dev = 0.204546688 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474436 -0.015587 -0.286763 2 1 0 1.934665 0.090047 -1.253835 3 6 0 1.499866 -1.180166 0.326264 4 6 0 0.744959 1.193340 0.241523 5 1 0 0.760165 1.200158 1.325133 6 1 0 1.222742 2.103865 -0.103230 7 1 0 1.036870 -1.325294 1.283560 8 1 0 1.978104 -2.039192 -0.104910 9 6 0 -1.474436 -0.015607 0.286762 10 1 0 -1.934667 0.090022 1.253834 11 6 0 -0.744974 1.193330 -0.241523 12 6 0 -1.499850 -1.180185 -0.326264 13 1 0 -1.036849 -1.325308 -1.283559 14 1 0 -1.978078 -2.039217 0.104910 15 1 0 -0.760181 1.200149 -1.325133 16 1 0 -1.222769 2.103849 0.103231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076196 0.000000 3 C 1.316317 2.073452 0.000000 4 C 1.507557 2.206525 2.492107 0.000000 5 H 2.141595 3.043497 2.685301 1.083739 0.000000 6 H 2.142221 2.426147 3.323570 1.084522 1.752394 7 H 2.091102 3.040986 1.073239 2.741272 2.540906 8 H 2.093257 2.419829 1.073568 3.477056 3.744568 9 C 3.004127 3.742536 3.194407 2.527709 2.747679 10 H 3.742537 4.610872 3.777536 3.069606 2.915409 11 C 2.527709 3.069606 3.315897 1.566280 2.172534 12 C 3.194406 3.777535 3.069868 3.315897 3.674346 13 H 3.002586 3.291505 3.007909 3.441555 4.051236 14 H 4.020988 4.657200 3.589298 4.228832 4.413669 15 H 2.747679 2.915408 3.674347 2.172534 3.055383 16 H 3.452394 3.983267 4.271679 2.172580 2.498346 6 7 8 9 10 6 H 0.000000 7 H 3.703629 0.000000 8 H 4.211352 1.823025 0.000000 9 C 3.452394 3.002590 4.020987 0.000000 10 H 3.983268 3.291510 4.657200 1.076196 0.000000 11 C 2.172580 3.441557 4.228831 1.507557 2.206525 12 C 4.271679 3.007913 3.589297 1.316317 2.073452 13 H 4.272956 3.300062 3.314933 2.091103 3.040987 14 H 5.239628 3.314938 3.961742 2.093257 2.419828 15 H 2.498346 4.051238 4.413669 2.141595 3.043497 16 H 2.454211 4.272958 5.239627 2.142221 2.426147 11 12 13 14 15 11 C 0.000000 12 C 2.492107 0.000000 13 H 2.741271 1.073240 0.000000 14 H 3.477057 1.073568 1.823026 0.000000 15 H 1.083739 2.685301 2.540907 3.744568 0.000000 16 H 1.084522 3.323570 3.703629 4.211353 1.752394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156534 3.2136085 2.1705027 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7502555374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685145440 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.001848434 0.000389702 0.000277289 2 1 0.000045473 0.000193549 -0.000013449 3 6 0.005621373 0.000772923 0.000551781 4 6 -0.000823293 -0.001151817 0.000957777 5 1 -0.000148287 -0.000250005 0.000197684 6 1 -0.000012673 0.000017262 0.000271725 7 1 0.000886437 -0.000028933 -0.000363812 8 1 0.000810804 0.000057371 -0.000062463 9 6 -0.001848480 0.000389958 -0.000277028 10 1 -0.000045544 0.000193639 0.000013451 11 6 0.000823367 -0.001151856 -0.000957765 12 6 -0.005620798 0.000772380 -0.000552800 13 1 -0.000887011 -0.000028886 0.000364597 14 1 -0.000810734 0.000057432 0.000062412 15 1 0.000148292 -0.000250003 -0.000197682 16 1 0.000012639 0.000017283 -0.000271718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621373 RMS 0.001305246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049643 Magnitude of corrector gradient = 0.0096831474 Magnitude of analytic gradient = 0.0090430098 Magnitude of difference = 0.0018863173 Angle between gradients (degrees)= 10.8807 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 31 Maximum DWI gradient std dev = 0.152401673 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474569 -0.015590 -0.286797 2 1 0 1.934426 0.090278 -1.254005 3 6 0 1.499376 -1.180049 0.326064 4 6 0 0.743896 1.193202 0.241141 5 1 0 0.759895 1.200024 1.325071 6 1 0 1.222030 2.103808 -0.103389 7 1 0 1.039498 -1.325146 1.283367 8 1 0 1.979363 -2.038905 -0.104746 9 6 0 -1.474569 -0.015609 0.286797 10 1 0 -1.934428 0.090253 1.254005 11 6 0 -0.743911 1.193192 -0.241141 12 6 0 -1.499360 -1.180069 -0.326064 13 1 0 -1.039482 -1.325159 -1.283366 14 1 0 -1.979336 -2.038930 0.104745 15 1 0 -0.759911 1.200014 -1.325071 16 1 0 -1.222057 2.103793 0.103389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076183 0.000000 3 C 1.316123 2.073552 0.000000 4 C 1.507906 2.206641 2.492044 0.000000 5 H 2.141633 3.043467 2.685069 1.084070 0.000000 6 H 2.142257 2.426053 3.323413 1.084674 1.752396 7 H 2.090367 3.040160 1.071899 2.741476 2.540944 8 H 2.093265 2.419966 1.074066 3.477431 3.744614 9 C 3.004400 3.742530 3.194027 2.526835 2.747473 10 H 3.742530 4.610656 3.777003 3.068519 2.914793 11 C 2.526835 3.068518 3.314564 1.564022 2.171290 12 C 3.194027 3.777002 3.068826 3.314564 3.673598 13 H 3.004758 3.293699 3.009505 3.441903 4.051944 14 H 4.022023 4.658032 3.589999 4.228625 4.414001 15 H 2.747473 2.914793 3.673599 2.171290 3.055007 16 H 3.451930 3.982480 4.270761 2.170973 2.497487 6 7 8 9 10 6 H 0.000000 7 H 3.703260 0.000000 8 H 4.211369 1.821991 0.000000 9 C 3.451930 3.004758 4.022023 0.000000 10 H 3.982480 3.293699 4.658033 1.076183 0.000000 11 C 2.170972 3.441903 4.228626 1.507906 2.206641 12 C 4.270761 3.009504 3.589999 1.316123 2.073553 13 H 4.273710 3.303070 3.318433 2.090367 3.040160 14 H 5.239690 3.318433 3.964238 2.093265 2.419966 15 H 2.497487 4.051944 4.414002 2.141634 3.043467 16 H 2.452818 4.273710 5.239690 2.142257 2.426052 11 12 13 14 15 11 C 0.000000 12 C 2.492044 0.000000 13 H 2.741476 1.071898 0.000000 14 H 3.477431 1.074065 1.821990 0.000000 15 H 1.084070 2.685069 2.540945 3.744614 0.000000 16 H 1.084674 3.323413 3.703260 4.211369 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7167394 3.2147658 2.1711493 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7844488752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685144379 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.001484740 0.000662656 0.000127422 2 1 0.000065292 0.000154268 -0.000008298 3 6 0.006700773 0.000420116 -0.000213459 4 6 0.000225323 -0.001136104 0.001444884 5 1 -0.000181935 -0.000238184 0.000007514 6 1 -0.000043618 -0.000043742 0.000296416 7 1 0.000255605 -0.000126038 0.000436825 8 1 0.000567070 0.000307086 0.000007542 9 6 -0.001484739 0.000662404 -0.000127593 10 1 -0.000065258 0.000154210 0.000008291 11 6 -0.000225344 -0.001136064 -0.001444888 12 6 -0.006701238 0.000420440 0.000214371 13 1 -0.000255137 -0.000126121 -0.000437609 14 1 -0.000567122 0.000307012 -0.000007480 15 1 0.000181943 -0.000238184 -0.000007511 16 1 0.000043643 -0.000043756 -0.000296426 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701238 RMS 0.001473553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047523 Magnitude of corrector gradient = 0.0094013974 Magnitude of analytic gradient = 0.0102090721 Magnitude of difference = 0.0018615801 Angle between gradients (degrees)= 9.8211 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010184 at pt 30 Maximum DWI gradient std dev = 0.200475981 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474448 -0.015600 -0.286762 2 1 0 1.934661 0.090050 -1.253842 3 6 0 1.499859 -1.180153 0.326254 4 6 0 0.744870 1.193340 0.241499 5 1 0 0.760183 1.200153 1.325137 6 1 0 1.222779 2.103862 -0.103217 7 1 0 1.036957 -1.325292 1.283538 8 1 0 1.978075 -2.039187 -0.104929 9 6 0 -1.474448 -0.015619 0.286761 10 1 0 -1.934664 0.090025 1.253842 11 6 0 -0.744886 1.193331 -0.241499 12 6 0 -1.499844 -1.180172 -0.326254 13 1 0 -1.036936 -1.325305 -1.283538 14 1 0 -1.978049 -2.039212 0.104929 15 1 0 -0.760199 1.200143 -1.325137 16 1 0 -1.222806 2.103847 0.103217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076199 0.000000 3 C 1.316289 2.073445 0.000000 4 C 1.507607 2.206558 2.492120 0.000000 5 H 2.141599 3.043495 2.685283 1.083768 0.000000 6 H 2.142229 2.426140 3.323548 1.084563 1.752393 7 H 2.091060 3.040948 1.073190 2.741289 2.540906 8 H 2.093229 2.419822 1.073568 3.477073 3.744552 9 C 3.004149 3.742546 3.194401 2.527648 2.747708 10 H 3.742547 4.610874 3.777528 3.069535 2.915419 11 C 2.527648 3.069534 3.315817 1.566097 2.172470 12 C 3.194401 3.777527 3.069850 3.315817 3.674338 13 H 3.002655 3.291581 3.007961 3.441532 4.051266 14 H 4.020965 4.657180 3.589264 4.228751 4.413651 15 H 2.747708 2.915418 3.674338 2.172470 3.055408 16 H 3.452436 3.983288 4.271686 2.172531 2.498399 6 7 8 9 10 6 H 0.000000 7 H 3.703608 0.000000 8 H 4.211334 1.822962 0.000000 9 C 3.452436 3.002659 4.020965 0.000000 10 H 3.983289 3.291585 4.657180 1.076199 0.000000 11 C 2.172531 3.441535 4.228751 1.507607 2.206558 12 C 4.271686 3.007964 3.589263 1.316289 2.073444 13 H 4.273015 3.300138 3.314972 2.091060 3.040949 14 H 5.239627 3.314976 3.961686 2.093229 2.419821 15 H 2.498399 4.051269 4.413650 2.141599 3.043495 16 H 2.454281 4.273017 5.239627 2.142229 2.426140 11 12 13 14 15 11 C 0.000000 12 C 2.492120 0.000000 13 H 2.741289 1.073191 0.000000 14 H 3.477073 1.073568 1.822963 0.000000 15 H 1.083768 2.685283 2.540906 3.744552 0.000000 16 H 1.084563 3.323548 3.703609 4.211334 1.752393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157070 3.2136705 2.1705348 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7521013674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685145781 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.001824038 0.000431076 0.000259141 2 1 0.000044612 0.000191959 -0.000011704 3 6 0.005647591 0.000744067 0.000538221 4 6 -0.000719490 -0.001142173 0.000989469 5 1 -0.000157608 -0.000250167 0.000180579 6 1 -0.000032510 -0.000001090 0.000276052 7 1 0.000863834 -0.000031167 -0.000333484 8 1 0.000814240 0.000057548 -0.000063258 9 6 -0.001824083 0.000431346 -0.000258876 10 1 -0.000044679 0.000192047 0.000011704 11 6 0.000719555 -0.001142209 -0.000989447 12 6 -0.005647032 0.000743516 -0.000539224 13 1 -0.000864393 -0.000031120 0.000334249 14 1 -0.000814172 0.000057607 0.000063209 15 1 0.000157611 -0.000250165 -0.000180583 16 1 0.000032486 -0.000001076 -0.000276047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647591 RMS 0.001305163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039985 Magnitude of corrector gradient = 0.0096676626 Magnitude of analytic gradient = 0.0090424337 Magnitude of difference = 0.0016727467 Angle between gradients (degrees)= 9.5186 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010572 at pt 31 Maximum DWI gradient std dev = 0.155886551 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474563 -0.015579 -0.286796 2 1 0 1.934422 0.090267 -1.254004 3 6 0 1.499394 -1.180059 0.326077 4 6 0 0.743978 1.193199 0.241163 5 1 0 0.759887 1.200038 1.325068 6 1 0 1.221999 2.103808 -0.103409 7 1 0 1.039406 -1.325139 1.283388 8 1 0 1.979357 -2.038923 -0.104734 9 6 0 -1.474563 -0.015597 0.286796 10 1 0 -1.934424 0.090242 1.254004 11 6 0 -0.743993 1.193189 -0.241163 12 6 0 -1.499378 -1.180079 -0.326077 13 1 0 -1.039389 -1.325152 -1.283387 14 1 0 -1.979331 -2.038949 0.104734 15 1 0 -0.759903 1.200028 -1.325068 16 1 0 -1.222026 2.103792 0.103409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076181 0.000000 3 C 1.316148 2.073556 0.000000 4 C 1.507859 2.206614 2.492031 0.000000 5 H 2.141632 3.043474 2.685091 1.084043 0.000000 6 H 2.142246 2.426059 3.323430 1.084639 1.752396 7 H 2.090404 3.040195 1.071952 2.741447 2.540941 8 H 2.093296 2.419977 1.074063 3.477416 3.744637 9 C 3.004388 3.742519 3.194046 2.526894 2.747461 10 H 3.742520 4.610648 3.777012 3.068582 2.914792 11 C 2.526894 3.068582 3.314642 1.564192 2.171355 12 C 3.194046 3.777011 3.068866 3.314642 3.673624 13 H 3.004685 3.293604 3.009459 3.441910 4.051915 14 H 4.022027 4.658024 3.590015 4.228688 4.414019 15 H 2.747461 2.914792 3.673624 2.171355 3.054993 16 H 3.451895 3.982464 4.270759 2.171020 2.497439 6 7 8 9 10 6 H 0.000000 7 H 3.703271 0.000000 8 H 4.211391 1.822054 0.000000 9 C 3.451895 3.004685 4.022027 0.000000 10 H 3.982464 3.293605 4.658025 1.076181 0.000000 11 C 2.171020 3.441910 4.228688 1.507859 2.206613 12 C 4.270759 3.009459 3.590015 1.316148 2.073556 13 H 4.273639 3.302986 3.318361 2.090403 3.040194 14 H 5.239682 3.318361 3.964226 2.093296 2.419977 15 H 2.497439 4.051915 4.414019 2.141632 3.043474 16 H 2.452760 4.273639 5.239682 2.142246 2.426059 11 12 13 14 15 11 C 0.000000 12 C 2.492031 0.000000 13 H 2.741447 1.071951 0.000000 14 H 3.477416 1.074063 1.822053 0.000000 15 H 1.084043 2.685091 2.540942 3.744637 0.000000 16 H 1.084639 3.323430 3.703271 4.211391 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7166958 3.2146902 2.1711137 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7825842753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685144861 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.001507810 0.000623298 0.000142416 2 1 0.000065991 0.000156695 -0.000009563 3 6 0.006666623 0.000445816 -0.000195451 4 6 0.000131430 -0.001141815 0.001413439 5 1 -0.000174193 -0.000238832 0.000023124 6 1 -0.000026815 -0.000028104 0.000293125 7 1 0.000280701 -0.000123786 0.000404905 8 1 0.000567241 0.000306783 0.000008324 9 6 -0.001507810 0.000623042 -0.000142585 10 1 -0.000065960 0.000156641 0.000009558 11 6 -0.000131441 -0.001141779 -0.001413452 12 6 -0.006667063 0.000446137 0.000196328 13 1 -0.000280258 -0.000123867 -0.000405655 14 1 -0.000567290 0.000306712 -0.000008265 15 1 0.000174203 -0.000238831 -0.000023115 16 1 0.000026830 -0.000028111 -0.000293134 ------------------------------------------------------------------- Cartesian Forces: Max 0.006667063 RMS 0.001465770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038719 Magnitude of corrector gradient = 0.0093988500 Magnitude of analytic gradient = 0.0101551521 Magnitude of difference = 0.0016573262 Angle between gradients (degrees)= 8.6568 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010296 at pt 30 Maximum DWI gradient std dev = 0.197241360 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474456 -0.015608 -0.286761 2 1 0 1.934658 0.090055 -1.253848 3 6 0 1.499850 -1.180143 0.326245 4 6 0 0.744803 1.193339 0.241480 5 1 0 0.760191 1.200148 1.325138 6 1 0 1.222796 2.103860 -0.103209 7 1 0 1.037038 -1.325289 1.283521 8 1 0 1.978069 -2.039181 -0.104940 9 6 0 -1.474457 -0.015627 0.286761 10 1 0 -1.934661 0.090030 1.253847 11 6 0 -0.744818 1.193329 -0.241480 12 6 0 -1.499835 -1.180162 -0.326245 13 1 0 -1.037017 -1.325302 -1.283521 14 1 0 -1.978043 -2.039206 0.104939 15 1 0 -0.760207 1.200139 -1.325138 16 1 0 -1.222823 2.103844 0.103210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076200 0.000000 3 C 1.316268 2.073440 0.000000 4 C 1.507643 2.206580 2.492127 0.000000 5 H 2.141602 3.043493 2.685269 1.083789 0.000000 6 H 2.142235 2.426134 3.323532 1.084591 1.752392 7 H 2.091025 3.040915 1.073145 2.741302 2.540907 8 H 2.093210 2.419818 1.073573 3.477087 3.744543 9 C 3.004166 3.742554 3.194394 2.527600 2.747724 10 H 3.742555 4.610875 3.777519 3.069480 2.915420 11 C 2.527600 3.069479 3.315753 1.565957 2.172416 12 C 3.194394 3.777518 3.069829 3.315753 3.674324 13 H 3.002720 3.291652 3.008008 3.441520 4.051291 14 H 4.020961 4.657176 3.589248 4.228697 4.413641 15 H 2.747724 2.915419 3.674325 2.172416 3.055417 16 H 3.452459 3.983296 4.271682 2.172485 2.498424 6 7 8 9 10 6 H 0.000000 7 H 3.703591 0.000000 8 H 4.211321 1.822911 0.000000 9 C 3.452459 3.002723 4.020961 0.000000 10 H 3.983296 3.291656 4.657176 1.076200 0.000000 11 C 2.172485 3.441522 4.228697 1.507643 2.206581 12 C 4.271682 3.008011 3.589248 1.316268 2.073440 13 H 4.273060 3.300213 3.315029 2.091025 3.040915 14 H 5.239627 3.315033 3.961675 2.093210 2.419818 15 H 2.498424 4.051293 4.413641 2.141602 3.043493 16 H 2.454315 4.273062 5.239627 2.142235 2.426134 11 12 13 14 15 11 C 0.000000 12 C 2.492127 0.000000 13 H 2.741302 1.073147 0.000000 14 H 3.477087 1.073573 1.822913 0.000000 15 H 1.083789 2.685269 2.540907 3.744543 0.000000 16 H 1.084591 3.323532 3.703592 4.211321 1.752392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157535 3.2137209 2.1705613 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7536313824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685146025 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.001804788 0.000460827 0.000245784 2 1 0.000044214 0.000190580 -0.000010492 3 6 0.005674830 0.000721561 0.000522230 4 6 -0.000642524 -0.001135624 0.001014398 5 1 -0.000163712 -0.000250215 0.000168151 6 1 -0.000045781 -0.000013592 0.000279122 7 1 0.000843151 -0.000033541 -0.000306083 8 1 0.000814164 0.000060060 -0.000063101 9 6 -0.001804832 0.000461094 -0.000245524 10 1 -0.000044276 0.000190664 0.000010490 11 6 0.000642580 -0.001135656 -0.001014370 12 6 -0.005674302 0.000721021 -0.000523185 13 1 -0.000843680 -0.000033498 0.000306805 14 1 -0.000814099 0.000060115 0.000063055 15 1 0.000163714 -0.000250214 -0.000168159 16 1 0.000045765 -0.000013583 -0.000279119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674830 RMS 0.001306537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033081 Magnitude of corrector gradient = 0.0096544397 Magnitude of analytic gradient = 0.0090519545 Magnitude of difference = 0.0015056869 Angle between gradients (degrees)= 8.4650 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010571 at pt 31 Maximum DWI gradient std dev = 0.158508856 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474558 -0.015571 -0.286795 2 1 0 1.934422 0.090257 -1.254002 3 6 0 1.499411 -1.180066 0.326087 4 6 0 0.744040 1.193199 0.241182 5 1 0 0.759886 1.200048 1.325067 6 1 0 1.221986 2.103808 -0.103420 7 1 0 1.039319 -1.325136 1.283402 8 1 0 1.979340 -2.038938 -0.104729 9 6 0 -1.474558 -0.015590 0.286795 10 1 0 -1.934424 0.090233 1.254001 11 6 0 -0.744056 1.193189 -0.241181 12 6 0 -1.499395 -1.180086 -0.326087 13 1 0 -1.039302 -1.325149 -1.283402 14 1 0 -1.979313 -2.038964 0.104729 15 1 0 -0.759902 1.200038 -1.325067 16 1 0 -1.222013 2.103792 0.103421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076180 0.000000 3 C 1.316166 2.073557 0.000000 4 C 1.507826 2.206595 2.492023 0.000000 5 H 2.141631 3.043479 2.685107 1.084023 0.000000 6 H 2.142238 2.426064 3.323443 1.084616 1.752396 7 H 2.090434 3.040225 1.071999 2.741427 2.540939 8 H 2.093316 2.419984 1.074056 3.477403 3.744651 9 C 3.004378 3.742513 3.194063 2.526940 2.747458 10 H 3.742513 4.610645 3.777023 3.068633 2.914798 11 C 2.526940 3.068633 3.314706 1.564322 2.171410 12 C 3.194063 3.777022 3.068903 3.314706 3.673649 13 H 3.004615 3.293520 3.009413 3.441909 4.051889 14 H 4.022019 4.658010 3.590017 4.228729 4.414027 15 H 2.747458 2.914798 3.673650 2.171411 3.054990 16 H 3.451878 3.982461 4.270767 2.171065 2.497418 6 7 8 9 10 6 H 0.000000 7 H 3.703282 0.000000 8 H 4.211405 1.822104 0.000000 9 C 3.451878 3.004615 4.022019 0.000000 10 H 3.982461 3.293521 4.658011 1.076180 0.000000 11 C 2.171065 3.441909 4.228729 1.507826 2.206595 12 C 4.270767 3.009413 3.590017 1.316166 2.073557 13 H 4.273584 3.302900 3.318277 2.090434 3.040224 14 H 5.239675 3.318277 3.964191 2.093316 2.419984 15 H 2.497418 4.051890 4.414028 2.141631 3.043479 16 H 2.452735 4.273584 5.239675 2.142238 2.426064 11 12 13 14 15 11 C 0.000000 12 C 2.492023 0.000000 13 H 2.741427 1.071998 0.000000 14 H 3.477402 1.074056 1.822103 0.000000 15 H 1.084023 2.685107 2.540939 3.744651 0.000000 16 H 1.084616 3.323443 3.703282 4.211405 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7166566 3.2146297 2.1710842 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7810390837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685145221 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.001526187 0.000595136 0.000153711 2 1 0.000066324 0.000158643 -0.000010489 3 6 0.006633519 0.000466164 -0.000176403 4 6 0.000061294 -0.001145711 0.001388542 5 1 -0.000169157 -0.000239344 0.000034655 6 1 -0.000015713 -0.000017460 0.000290768 7 1 0.000303213 -0.000121359 0.000376510 8 1 0.000569991 0.000303986 0.000008065 9 6 -0.001526188 0.000594886 -0.000153872 10 1 -0.000066299 0.000158593 0.000010485 11 6 -0.000061296 -0.001145679 -0.001388560 12 6 -0.006633923 0.000466466 0.000177220 13 1 -0.000302805 -0.000121436 -0.000377207 14 1 -0.000570036 0.000303919 -0.000008010 15 1 0.000169169 -0.000239342 -0.000034643 16 1 0.000015721 -0.000017462 -0.000290775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006633923 RMS 0.001458797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032226 Magnitude of corrector gradient = 0.0093993999 Magnitude of analytic gradient = 0.0101068455 Magnitude of difference = 0.0014949269 Angle between gradients (degrees)= 7.7475 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010377 at pt 30 Maximum DWI gradient std dev = 0.194631503 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474464 -0.015614 -0.286761 2 1 0 1.934655 0.090060 -1.253853 3 6 0 1.499840 -1.180136 0.326237 4 6 0 0.744751 1.193337 0.241464 5 1 0 0.760192 1.200144 1.325138 6 1 0 1.222801 2.103858 -0.103207 7 1 0 1.037113 -1.325285 1.283509 8 1 0 1.978076 -2.039175 -0.104945 9 6 0 -1.474464 -0.015633 0.286761 10 1 0 -1.934657 0.090035 1.253852 11 6 0 -0.744766 1.193327 -0.241464 12 6 0 -1.499825 -1.180155 -0.326237 13 1 0 -1.037092 -1.325299 -1.283508 14 1 0 -1.978051 -2.039200 0.104944 15 1 0 -0.760208 1.200135 -1.325138 16 1 0 -1.222828 2.103842 0.103207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076201 0.000000 3 C 1.316253 2.073438 0.000000 4 C 1.507668 2.206596 2.492131 0.000000 5 H 2.141605 3.043492 2.685259 1.083805 0.000000 6 H 2.142238 2.426130 3.323520 1.084610 1.752391 7 H 2.090996 3.040886 1.073104 2.741312 2.540908 8 H 2.093199 2.419817 1.073581 3.477099 3.744538 9 C 3.004181 3.742560 3.194387 2.527562 2.747731 10 H 3.742560 4.610874 3.777509 3.069435 2.915414 11 C 2.527562 3.069435 3.315700 1.565848 2.172369 12 C 3.194387 3.777508 3.069806 3.315700 3.674308 13 H 3.002781 3.291717 3.008052 3.441515 4.051312 14 H 4.020969 4.657182 3.589246 4.228661 4.413638 15 H 2.747731 2.915413 3.674309 2.172369 3.055418 16 H 3.452470 3.983294 4.271671 2.172441 2.498430 6 7 8 9 10 6 H 0.000000 7 H 3.703577 0.000000 8 H 4.211313 1.822870 0.000000 9 C 3.452470 3.002784 4.020969 0.000000 10 H 3.983294 3.291721 4.657182 1.076201 0.000000 11 C 2.172441 3.441517 4.228661 1.507668 2.206596 12 C 4.271671 3.008055 3.589245 1.316253 2.073438 13 H 4.273095 3.300288 3.315097 2.090996 3.040886 14 H 5.239628 3.315101 3.961691 2.093199 2.419817 15 H 2.498430 4.051314 4.413638 2.141605 3.043492 16 H 2.454324 4.273097 5.239628 2.142238 2.426130 11 12 13 14 15 11 C 0.000000 12 C 2.492131 0.000000 13 H 2.741311 1.073106 0.000000 14 H 3.477099 1.073581 1.822871 0.000000 15 H 1.083805 2.685259 2.540908 3.744538 0.000000 16 H 1.084610 3.323520 3.703577 4.211314 1.752391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157943 3.2137625 2.1705838 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7549194042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000023 0.000000 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685146209 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.001789276 0.000482180 0.000235838 2 1 0.000044136 0.000189381 -0.000009659 3 6 0.005702107 0.000703769 0.000504971 4 6 -0.000584534 -0.001131193 0.001034463 5 1 -0.000167684 -0.000250193 0.000158861 6 1 -0.000054455 -0.000022020 0.000281313 7 1 0.000824181 -0.000035975 -0.000281207 8 1 0.000811813 0.000064109 -0.000062299 9 6 -0.001789319 0.000482437 -0.000235590 10 1 -0.000044194 0.000189461 0.000009656 11 6 0.000584582 -0.001131221 -0.001034431 12 6 -0.005701616 0.000703252 -0.000505862 13 1 -0.000824672 -0.000035937 0.000281873 14 1 -0.000811753 0.000064159 0.000062257 15 1 0.000167685 -0.000250193 -0.000158872 16 1 0.000054446 -0.000022016 -0.000281311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702107 RMS 0.001308728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027848 Magnitude of corrector gradient = 0.0096426641 Magnitude of analytic gradient = 0.0090671347 Magnitude of difference = 0.0013696629 Angle between gradients (degrees)= 7.6214 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010573 at pt 31 Maximum DWI gradient std dev = 0.160536456 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474554 -0.015566 -0.286795 2 1 0 1.934424 0.090249 -1.253999 3 6 0 1.499427 -1.180072 0.326096 4 6 0 0.744089 1.193200 0.241197 5 1 0 0.759890 1.200056 1.325067 6 1 0 1.221984 2.103808 -0.103426 7 1 0 1.039238 -1.325135 1.283413 8 1 0 1.979315 -2.038951 -0.104727 9 6 0 -1.474554 -0.015585 0.286795 10 1 0 -1.934426 0.090225 1.253998 11 6 0 -0.744105 1.193190 -0.241197 12 6 0 -1.499411 -1.180092 -0.326096 13 1 0 -1.039221 -1.325149 -1.283412 14 1 0 -1.979289 -2.038977 0.104727 15 1 0 -0.759906 1.200046 -1.325067 16 1 0 -1.222011 2.103792 0.103426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076179 0.000000 3 C 1.316179 2.073557 0.000000 4 C 1.507802 2.206582 2.492020 0.000000 5 H 2.141630 3.043482 2.685120 1.084008 0.000000 6 H 2.142233 2.426068 3.323452 1.084600 1.752396 7 H 2.090460 3.040251 1.072041 2.741411 2.540937 8 H 2.093328 2.419987 1.074046 3.477391 3.744660 9 C 3.004370 3.742509 3.194078 2.526977 2.747459 10 H 3.742509 4.610645 3.777036 3.068675 2.914809 11 C 2.526977 3.068674 3.314759 1.564425 2.171458 12 C 3.194077 3.777035 3.068938 3.314759 3.673674 13 H 3.004549 3.293445 3.009368 3.441904 4.051866 14 H 4.022003 4.657992 3.590011 4.228756 4.414030 15 H 2.747459 2.914809 3.673674 2.171458 3.054995 16 H 3.451871 3.982467 4.270781 2.171109 2.497415 6 7 8 9 10 6 H 0.000000 7 H 3.703292 0.000000 8 H 4.211414 1.822145 0.000000 9 C 3.451871 3.004549 4.022003 0.000000 10 H 3.982467 3.293446 4.657993 1.076179 0.000000 11 C 2.171109 3.441904 4.228756 1.507802 2.206582 12 C 4.270781 3.009368 3.590011 1.316180 2.073557 13 H 4.273542 3.302814 3.318188 2.090460 3.040251 14 H 5.239670 3.318188 3.964141 2.093328 2.419987 15 H 2.497415 4.051867 4.414030 2.141630 3.043482 16 H 2.452734 4.273542 5.239670 2.142233 2.426068 11 12 13 14 15 11 C 0.000000 12 C 2.492020 0.000000 13 H 2.741411 1.072041 0.000000 14 H 3.477391 1.074046 1.822144 0.000000 15 H 1.084008 2.685120 2.540937 3.744660 0.000000 16 H 1.084600 3.323452 3.703292 4.211414 1.752396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7166215 3.2145802 2.1710593 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7797366177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000022 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685145502 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.001541119 0.000574921 0.000162229 2 1 0.000066383 0.000160262 -0.000011139 3 6 0.006601768 0.000482414 -0.000156922 4 6 0.000008061 -0.001148233 0.001368368 5 1 -0.000165916 -0.000239786 0.000043413 6 1 -0.000008601 -0.000010328 0.000289090 7 1 0.000323588 -0.000118875 0.000350927 8 1 0.000574359 0.000299679 0.000007163 9 6 -0.001541122 0.000574685 -0.000162376 10 1 -0.000066362 0.000160218 0.000011137 11 6 -0.000008056 -0.001148205 -0.001368388 12 6 -0.006602132 0.000482689 0.000157669 13 1 -0.000323220 -0.000118947 -0.000351565 14 1 -0.000574400 0.000299618 -0.000007111 15 1 0.000165928 -0.000239784 -0.000043399 16 1 0.000008604 -0.000010327 -0.000289096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006602132 RMS 0.001452423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027198 Magnitude of corrector gradient = 0.0094017450 Magnitude of analytic gradient = 0.0100626823 Magnitude of difference = 0.0013609399 Angle between gradients (degrees)= 7.0123 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010439 at pt 30 Maximum DWI gradient std dev = 0.192493110 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474470 -0.015617 -0.286761 2 1 0 1.934651 0.090065 -1.253857 3 6 0 1.499830 -1.180130 0.326231 4 6 0 0.744710 1.193334 0.241451 5 1 0 0.760190 1.200141 1.325137 6 1 0 1.222796 2.103856 -0.103207 7 1 0 1.037183 -1.325281 1.283499 8 1 0 1.978093 -2.039168 -0.104946 9 6 0 -1.474470 -0.015636 0.286761 10 1 0 -1.934653 0.090040 1.253857 11 6 0 -0.744725 1.193324 -0.241451 12 6 0 -1.499814 -1.180149 -0.326231 13 1 0 -1.037162 -1.325295 -1.283498 14 1 0 -1.978067 -2.039194 0.104946 15 1 0 -0.760205 1.200132 -1.325137 16 1 0 -1.222823 2.103840 0.103208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076202 0.000000 3 C 1.316243 2.073438 0.000000 4 C 1.507687 2.206606 2.492132 0.000000 5 H 2.141607 3.043492 2.685251 1.083818 0.000000 6 H 2.142240 2.426126 3.323511 1.084623 1.752390 7 H 2.090971 3.040860 1.073067 2.741318 2.540909 8 H 2.093193 2.419818 1.073591 3.477110 3.744537 9 C 3.004193 3.742564 3.194380 2.527532 2.747734 10 H 3.742564 4.610873 3.777498 3.069399 2.915405 11 C 2.527532 3.069398 3.315656 1.565762 2.172329 12 C 3.194379 3.777497 3.069783 3.315655 3.674291 13 H 3.002838 3.291777 3.008094 3.441515 4.051331 14 H 4.020984 4.657194 3.589251 4.228638 4.413639 15 H 2.747734 2.915404 3.674292 2.172329 3.055413 16 H 3.452472 3.983285 4.271655 2.172399 2.498424 6 7 8 9 10 6 H 0.000000 7 H 3.703564 0.000000 8 H 4.211309 1.822835 0.000000 9 C 3.452472 3.002841 4.020984 0.000000 10 H 3.983286 3.291781 4.657194 1.076202 0.000000 11 C 2.172399 3.441517 4.228638 1.507687 2.206606 12 C 4.271655 3.008097 3.589250 1.316242 2.073437 13 H 4.273122 3.300360 3.315172 2.090971 3.040861 14 H 5.239629 3.315176 3.961724 2.093193 2.419818 15 H 2.498424 4.051333 4.413639 2.141607 3.043492 16 H 2.454315 4.273124 5.239629 2.142240 2.426126 11 12 13 14 15 11 C 0.000000 12 C 2.492132 0.000000 13 H 2.741318 1.073068 0.000000 14 H 3.477110 1.073591 1.822836 0.000000 15 H 1.083818 2.685251 2.540909 3.744537 0.000000 16 H 1.084623 3.323511 3.703564 4.211309 1.752390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7158303 3.2137975 2.1706031 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7560193104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000022 0.000000 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685146356 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 0.001776535 0.000497465 0.000228359 2 1 0.000044279 0.000188332 -0.000009095 3 6 0.005728797 0.000689527 0.000487225 4 6 -0.000540138 -0.001128248 0.001050945 5 1 -0.000170232 -0.000250123 0.000151728 6 1 -0.000059904 -0.000027590 0.000282882 7 1 0.000806747 -0.000038404 -0.000258527 8 1 0.000808031 0.000069099 -0.000061086 9 6 -0.001776576 0.000497706 -0.000228125 10 1 -0.000044332 0.000188406 0.000009092 11 6 0.000540181 -0.001128271 -0.001050911 12 6 -0.005728345 0.000689039 -0.000488046 13 1 -0.000807200 -0.000038370 0.000259135 14 1 -0.000807975 0.000069144 0.000061047 15 1 0.000170233 -0.000250123 -0.000151741 16 1 0.000059899 -0.000027589 -0.000282881 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728797 RMS 0.001311360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000023708 Magnitude of corrector gradient = 0.0096319552 Magnitude of analytic gradient = 0.0090853692 Magnitude of difference = 0.0012551479 Angle between gradients (degrees)= 6.9246 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010578 at pt 31 Maximum DWI gradient std dev = 0.162143061 at pt 29 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 = 0.31362 NET REACTION COORDINATE UP TO THIS POINT = 6.28072 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 20 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481748 -0.012896 -0.286173 2 1 0 1.938227 0.100530 -1.254166 3 6 0 1.526803 -1.177798 0.326429 4 6 0 0.744777 1.188195 0.247408 5 1 0 0.750338 1.186052 1.330712 6 1 0 1.220084 2.103270 -0.087128 7 1 0 1.068591 -1.330461 1.284948 8 1 0 2.018496 -2.028473 -0.106427 9 6 0 -1.481748 -0.012915 0.286173 10 1 0 -1.938228 0.100507 1.254166 11 6 0 -0.744792 1.188186 -0.247408 12 6 0 -1.526788 -1.177818 -0.326429 13 1 0 -1.068581 -1.330475 -1.284947 14 1 0 -2.018468 -2.028499 0.106427 15 1 0 -0.750354 1.186042 -1.330712 16 1 0 -1.220111 2.103255 0.087128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076219 0.000000 3 C 1.316931 2.074047 0.000000 4 C 1.506803 2.205008 2.493138 0.000000 5 H 2.141671 3.044836 2.683146 1.083320 0.000000 6 H 2.141552 2.426659 3.321222 1.084063 1.752775 7 H 2.091673 3.041562 1.073324 2.743169 2.536970 8 H 2.093551 2.420000 1.073672 3.477716 3.742561 9 C 3.018259 3.752565 3.226446 2.530134 2.740582 10 H 3.752565 4.617210 3.808044 3.065150 2.900458 11 C 2.530134 3.065150 3.329762 1.569605 2.173909 12 C 3.226446 3.808044 3.122602 3.329762 3.676861 13 H 3.039365 3.330107 3.058735 3.461225 4.059932 14 H 4.058116 4.694615 3.652539 4.242937 4.415711 15 H 2.740583 2.900459 3.676860 2.173910 3.055364 16 H 3.452172 3.973043 4.285804 2.173432 2.504083 6 7 8 9 10 6 H 0.000000 7 H 3.700818 0.000000 8 H 4.208222 1.823585 0.000000 9 C 3.452171 3.039360 4.058117 0.000000 10 H 3.973042 3.330101 4.694617 1.076219 0.000000 11 C 2.173432 3.461222 4.242938 1.506803 2.205008 12 C 4.285804 3.058730 3.652540 1.316933 2.074049 13 H 4.296902 3.342434 3.377299 2.091672 3.041561 14 H 5.253304 3.377292 4.042571 2.093551 2.420001 15 H 2.504083 4.059929 4.415711 2.141671 3.044836 16 H 2.446409 4.296898 5.253304 2.141552 2.426658 11 12 13 14 15 11 C 0.000000 12 C 2.493138 0.000000 13 H 2.743169 1.073319 0.000000 14 H 3.477716 1.073672 1.823581 0.000000 15 H 1.083320 2.683146 2.536971 3.742560 0.000000 16 H 1.084064 3.321223 3.700817 4.208222 1.752775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7372381 3.1532454 2.1485327 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2523963716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000065 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686032131 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.002040438 -0.000417013 0.000821436 2 1 0.000002810 0.000096158 -0.000042276 3 6 0.005016939 0.001391165 -0.000055025 4 6 -0.003110991 -0.001153721 0.000210859 5 1 0.000049559 -0.000208353 0.000435472 6 1 0.000307911 0.000213452 0.000235411 7 1 0.000816409 0.000008624 -0.000310780 8 1 0.000505275 0.000069701 -0.000086803 9 6 -0.002040385 -0.000418229 -0.000822412 10 1 -0.000002670 0.000095883 0.000042273 11 6 0.003110940 -0.001153475 -0.000210976 12 6 -0.005018641 0.001392954 0.000058581 13 1 -0.000814685 0.000008366 0.000308051 14 1 -0.000505495 0.000069431 0.000087011 15 1 -0.000049522 -0.000208351 -0.000435385 16 1 -0.000307893 0.000213408 -0.000235438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018641 RMS 0.001364076 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002523 at pt -1 Maximum DWI gradient std dev = 0.190284975 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482132 -0.013485 -0.285850 2 1 0 1.937545 0.100074 -1.254290 3 6 0 1.526481 -1.177187 0.326295 4 6 0 0.740758 1.188208 0.246301 5 1 0 0.750711 1.185912 1.330662 6 1 0 1.220615 2.102850 -0.086855 7 1 0 1.070917 -1.329970 1.284537 8 1 0 2.017668 -2.028261 -0.106601 9 6 0 -1.482132 -0.013504 0.285850 10 1 0 -1.937547 0.100049 1.254290 11 6 0 -0.740773 1.188199 -0.246301 12 6 0 -1.526465 -1.177206 -0.326295 13 1 0 -1.070896 -1.329985 -1.284537 14 1 0 -2.017642 -2.028287 0.106601 15 1 0 -0.750727 1.185903 -1.330662 16 1 0 -1.220642 2.102834 0.086855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076184 0.000000 3 C 1.315633 2.073311 0.000000 4 C 1.508936 2.206379 2.493763 0.000000 5 H 2.141645 3.044601 2.682314 1.084409 0.000000 6 H 2.141696 2.426521 3.320074 1.085276 1.752410 7 H 2.090059 3.040019 1.071965 2.743750 2.536597 8 H 2.092427 2.419385 1.073774 3.478608 3.741900 9 C 3.018891 3.752216 3.226073 2.527235 2.741500 10 H 3.752216 4.616201 3.806835 3.061609 2.900287 11 C 2.527235 3.061608 3.326162 1.561279 2.170563 12 C 3.226072 3.806835 3.121915 3.326162 3.676326 13 H 3.041135 3.331171 3.060146 3.459313 4.060450 14 H 4.057323 4.693128 3.651499 4.239591 4.415109 15 H 2.741500 2.900286 3.676326 2.170563 3.055644 16 H 3.452927 3.972891 4.285155 2.170035 2.504802 6 7 8 9 10 6 H 0.000000 7 H 3.699646 0.000000 8 H 4.207346 1.821870 0.000000 9 C 3.452927 3.041138 4.057322 0.000000 10 H 3.972891 3.331175 4.693128 1.076184 0.000000 11 C 2.170035 3.459315 4.239591 1.508936 2.206379 12 C 4.285155 3.060149 3.651498 1.315633 2.073310 13 H 4.297652 3.344773 3.378513 2.090060 3.040020 14 H 5.252621 3.378518 4.040939 2.092427 2.419384 15 H 2.504802 4.060452 4.415109 2.141645 3.044601 16 H 2.447429 4.297654 5.252621 2.141697 2.426521 11 12 13 14 15 11 C 0.000000 12 C 2.493763 0.000000 13 H 2.743750 1.071967 0.000000 14 H 3.478608 1.073775 1.821873 0.000000 15 H 1.084409 2.682314 2.536597 3.741900 0.000000 16 H 1.085277 3.320073 3.699647 4.207346 1.752409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7399459 3.1563832 2.1502041 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3485335740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000009 0.000000 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686041336 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000948058 0.001384621 -0.000001654 2 1 0.000066520 0.000098620 -0.000047383 3 6 0.005872745 0.000029647 -0.000103438 4 6 0.001305922 -0.001079865 0.001645725 5 1 -0.000304130 -0.000187602 -0.000180658 6 1 -0.000288624 -0.000286425 0.000333309 7 1 0.000177097 -0.000085713 0.000536366 8 1 0.000582114 0.000126783 -0.000071006 9 6 -0.000948055 0.001385335 0.000002097 10 1 -0.000066612 0.000098739 0.000047402 11 6 -0.001305902 -0.001079941 -0.001645612 12 6 -0.005871850 0.000028463 0.000101580 13 1 -0.000178029 -0.000085517 -0.000534885 14 1 -0.000582013 0.000126903 0.000070889 15 1 0.000304113 -0.000187599 0.000180574 16 1 0.000288647 -0.000286450 -0.000333306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872745 RMS 0.001354481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000272281 Magnitude of corrector gradient = 0.0085648463 Magnitude of analytic gradient = 0.0093841222 Magnitude of difference = 0.0046047315 Angle between gradients (degrees)= 29.2766 Pt 21 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004478 at pt 59 Maximum DWI gradient std dev = 0.062960718 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481789 -0.012973 -0.285894 2 1 0 1.937535 0.099880 -1.254296 3 6 0 1.526912 -1.177596 0.326672 4 6 0 0.743951 1.188079 0.247193 5 1 0 0.750388 1.186262 1.330679 6 1 0 1.220208 2.102883 -0.087126 7 1 0 1.069094 -1.329786 1.285440 8 1 0 2.017544 -2.028745 -0.106401 9 6 0 -1.481788 -0.012992 0.285894 10 1 0 -1.937536 0.099855 1.254297 11 6 0 -0.743966 1.188070 -0.247193 12 6 0 -1.526897 -1.177616 -0.326673 13 1 0 -1.069080 -1.329799 -1.285440 14 1 0 -2.017517 -2.028771 0.106400 15 1 0 -0.750403 1.186252 -1.330679 16 1 0 -1.220234 2.102867 0.087127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316670 2.073648 0.000000 4 C 1.507021 2.205288 2.493143 0.000000 5 H 2.141593 3.044937 2.683066 1.083506 0.000000 6 H 2.141210 2.426699 3.320668 1.084184 1.752455 7 H 2.091268 3.041117 1.073310 2.742867 2.536556 8 H 2.093463 2.419733 1.073651 3.477791 3.742613 9 C 3.018233 3.751893 3.226490 2.529424 2.740875 10 H 3.751893 4.616191 3.807199 3.064125 2.900181 11 C 2.529424 3.064125 3.329051 1.567901 2.173195 12 C 3.226491 3.807199 3.122916 3.329051 3.677058 13 H 3.039746 3.329368 3.059615 3.460601 4.060186 14 H 4.057398 4.693090 3.651848 4.241893 4.415495 15 H 2.740875 2.900182 3.677058 2.173196 3.055356 16 H 3.452079 3.972768 4.285514 2.172667 2.503985 6 7 8 9 10 6 H 0.000000 7 H 3.699998 0.000000 8 H 4.207905 1.823546 0.000000 9 C 3.452079 3.039743 4.057398 0.000000 10 H 3.972768 3.329364 4.693090 1.076218 0.000000 11 C 2.172667 3.460599 4.241893 1.507021 2.205287 12 C 4.285514 3.059613 3.651849 1.316671 2.073649 13 H 4.296522 3.343832 3.377263 2.091268 3.041117 14 H 5.252702 3.377260 4.040668 2.093464 2.419734 15 H 2.503985 4.060184 4.415495 2.141593 3.044937 16 H 2.446655 4.296520 5.252702 2.141210 2.426698 11 12 13 14 15 11 C 0.000000 12 C 2.493143 0.000000 13 H 2.742867 1.073308 0.000000 14 H 3.477790 1.073651 1.823544 0.000000 15 H 1.083506 2.683065 2.536556 3.742613 0.000000 16 H 1.084184 3.320668 3.699998 4.207905 1.752455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7382505 3.1538052 2.1489855 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2784638609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000022 0.000000 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686043072 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.001868937 -0.000224774 0.000560749 2 1 0.000016052 0.000153147 -0.000043316 3 6 0.004972016 0.001140882 0.000143895 4 6 -0.002246240 -0.001094877 0.000540647 5 1 -0.000023152 -0.000231965 0.000339412 6 1 0.000205075 0.000202745 0.000221045 7 1 0.000801985 -0.000029707 -0.000292569 8 1 0.000571868 0.000084568 -0.000071726 9 6 -0.001868938 -0.000225504 -0.000561284 10 1 -0.000016003 0.000153017 0.000043338 11 6 0.002246295 -0.001094819 -0.000540776 12 6 -0.004972703 0.001141822 -0.000142315 13 1 -0.000801272 -0.000029824 0.000291450 14 1 -0.000571969 0.000084451 0.000071819 15 1 0.000023188 -0.000231949 -0.000339329 16 1 -0.000205139 0.000202789 -0.000221038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972703 RMS 0.001255619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000189429 Magnitude of corrector gradient = 0.0085856840 Magnitude of analytic gradient = 0.0086991868 Magnitude of difference = 0.0039737129 Angle between gradients (degrees)= 26.5714 Pt 21 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003343 at pt 27 Maximum DWI gradient std dev = 0.169893268 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482085 -0.013362 -0.285834 2 1 0 1.937096 0.099864 -1.254552 3 6 0 1.526576 -1.177197 0.326408 4 6 0 0.741277 1.188095 0.246427 5 1 0 0.750661 1.186025 1.330672 6 1 0 1.220431 2.102787 -0.086953 7 1 0 1.071321 -1.329638 1.285005 8 1 0 2.017227 -2.028528 -0.106697 9 6 0 -1.482085 -0.013382 0.285834 10 1 0 -1.937097 0.099838 1.254551 11 6 0 -0.741293 1.188086 -0.246427 12 6 0 -1.526561 -1.177217 -0.326408 13 1 0 -1.071303 -1.329652 -1.285006 14 1 0 -2.017201 -2.028554 0.106697 15 1 0 -0.750676 1.186016 -1.330672 16 1 0 -1.220459 2.102771 0.086953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076229 0.000000 3 C 1.315801 2.073365 0.000000 4 C 1.508509 2.206166 2.493532 0.000000 5 H 2.141635 3.044791 2.682426 1.084287 0.000000 6 H 2.141519 2.426643 3.320073 1.085076 1.752369 7 H 2.090178 3.040130 1.072103 2.743457 2.536429 8 H 2.092692 2.419513 1.073816 3.478421 3.742134 9 C 3.018792 3.751854 3.226167 2.527536 2.741426 10 H 3.751854 4.615731 3.806482 3.061749 2.899938 11 C 2.527536 3.061749 3.326550 1.562344 2.170984 12 C 3.226167 3.806482 3.122149 3.326550 3.676489 13 H 3.041505 3.330902 3.060862 3.459738 4.060782 14 H 4.057102 4.692507 3.651224 4.239759 4.415053 15 H 2.741426 2.899938 3.676489 2.170984 3.055612 16 H 3.452641 3.972584 4.285059 2.170362 2.504510 6 7 8 9 10 6 H 0.000000 7 H 3.699465 0.000000 8 H 4.207497 1.822092 0.000000 9 C 3.452641 3.041505 4.057102 0.000000 10 H 3.972584 3.330902 4.692507 1.076229 0.000000 11 C 2.170362 3.459738 4.239759 1.508509 2.206166 12 C 4.285059 3.060862 3.651224 1.315800 2.073365 13 H 4.297559 3.346012 3.378736 2.090178 3.040130 14 H 5.252403 3.378736 4.040067 2.092692 2.419512 15 H 2.504510 4.060782 4.415053 2.141635 3.044791 16 H 2.447077 4.297559 5.252403 2.141519 2.426643 11 12 13 14 15 11 C 0.000000 12 C 2.493532 0.000000 13 H 2.743457 1.072104 0.000000 14 H 3.478420 1.073816 1.822093 0.000000 15 H 1.084287 2.682426 2.536429 3.742134 0.000000 16 H 1.085076 3.320073 3.699466 4.207497 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7399342 3.1559370 2.1501019 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3406280266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686046892 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.001084635 0.001055623 0.000024608 2 1 0.000046966 0.000112511 -0.000020654 3 6 0.005793032 0.000180947 -0.000112586 4 6 0.000728998 -0.001027478 0.001511946 5 1 -0.000256832 -0.000206223 -0.000109993 6 1 -0.000199436 -0.000190419 0.000309574 7 1 0.000230261 -0.000090599 0.000448382 8 1 0.000572932 0.000165708 -0.000054052 9 6 -0.001084603 0.001056050 -0.000024385 10 1 -0.000046975 0.000112539 0.000020645 11 6 -0.000729059 -0.001027471 -0.001511837 12 6 -0.005792796 0.000180300 0.000111885 13 1 -0.000230538 -0.000090516 -0.000447869 14 1 -0.000572908 0.000165741 0.000054006 15 1 0.000256814 -0.000206230 0.000109914 16 1 0.000199508 -0.000190483 -0.000309584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793032 RMS 0.001302183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000135679 Magnitude of corrector gradient = 0.0084034752 Magnitude of analytic gradient = 0.0090217911 Magnitude of difference = 0.0032674628 Angle between gradients (degrees)= 21.2338 Pt 21 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004950 at pt 59 Maximum DWI gradient std dev = 0.090956623 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481834 -0.013039 -0.285850 2 1 0 1.937267 0.099685 -1.254436 3 6 0 1.526952 -1.177502 0.326686 4 6 0 0.743535 1.188066 0.247076 5 1 0 0.750507 1.186310 1.330685 6 1 0 1.220318 2.102840 -0.087133 7 1 0 1.069449 -1.329600 1.285592 8 1 0 2.017097 -2.028876 -0.106540 9 6 0 -1.481833 -0.013058 0.285850 10 1 0 -1.937268 0.099660 1.254437 11 6 0 -0.743550 1.188056 -0.247076 12 6 0 -1.526937 -1.177522 -0.326686 13 1 0 -1.069433 -1.329613 -1.285593 14 1 0 -2.017070 -2.028903 0.106540 15 1 0 -0.750522 1.186300 -1.330684 16 1 0 -1.220344 2.102824 0.087133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076238 0.000000 3 C 1.316514 2.073527 0.000000 4 C 1.507232 2.205473 2.493189 0.000000 5 H 2.141602 3.044997 2.683000 1.083632 0.000000 6 H 2.141221 2.426777 3.320530 1.084357 1.752414 7 H 2.091129 3.041005 1.073287 2.742877 2.536446 8 H 2.093384 2.419672 1.073669 3.477890 3.742631 9 C 3.018305 3.751725 3.226513 2.529124 2.741078 10 H 3.751725 4.615893 3.806926 3.063675 2.900130 11 C 2.529124 3.063676 3.328701 1.567038 2.172910 12 C 3.226513 3.806927 3.123001 3.328701 3.677136 13 H 3.040035 3.329281 3.060032 3.460438 4.060413 14 H 4.057093 4.692540 3.651498 4.241412 4.415383 15 H 2.741078 2.900131 3.677136 2.172910 3.055482 16 H 3.452211 3.972768 4.285507 2.172369 2.504131 6 7 8 9 10 6 H 0.000000 7 H 3.699835 0.000000 8 H 4.207887 1.823474 0.000000 9 C 3.452211 3.040034 4.057093 0.000000 10 H 3.972768 3.329279 4.692540 1.076238 0.000000 11 C 2.172369 3.460437 4.241412 1.507232 2.205473 12 C 4.285507 3.060031 3.651499 1.316514 2.073528 13 H 4.296626 3.344518 3.377247 2.091129 3.041005 14 H 5.252569 3.377245 4.039790 2.093384 2.419673 15 H 2.504132 4.060412 4.415383 2.141602 3.044997 16 H 2.446875 4.296625 5.252569 2.141221 2.426777 11 12 13 14 15 11 C 0.000000 12 C 2.493189 0.000000 13 H 2.742877 1.073286 0.000000 14 H 3.477890 1.073668 1.823473 0.000000 15 H 1.083632 2.683000 2.536446 3.742631 0.000000 16 H 1.084357 3.320530 3.699835 4.207887 1.752414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7385286 3.1540447 2.1491520 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2870897751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000018 0.000000 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686047309 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.001757484 -0.000036827 0.000434285 2 1 0.000013677 0.000162671 -0.000029806 3 6 0.004988587 0.000958690 0.000224760 4 6 -0.001757231 -0.001046964 0.000686042 5 1 -0.000068439 -0.000236416 0.000266750 6 1 0.000122061 0.000127715 0.000237175 7 1 0.000778723 -0.000033614 -0.000278100 8 1 0.000597017 0.000104763 -0.000059269 9 6 -0.001757496 -0.000037266 -0.000434577 10 1 -0.000013674 0.000162621 0.000029831 11 6 0.001757326 -0.001046967 -0.000686157 12 6 -0.004988779 0.000959134 -0.000224193 13 1 -0.000778521 -0.000033648 0.000277801 14 1 -0.000597052 0.000104726 0.000059294 15 1 0.000068468 -0.000236398 -0.000266677 16 1 -0.000122151 0.000127779 -0.000237160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988779 RMS 0.001209217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000100096 Magnitude of corrector gradient = 0.0084906277 Magnitude of analytic gradient = 0.0083776990 Magnitude of difference = 0.0028582151 Angle between gradients (degrees)= 19.4959 Pt 21 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003886 at pt 28 Maximum DWI gradient std dev = 0.159701229 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482055 -0.013297 -0.285835 2 1 0 1.936931 0.099760 -1.254647 3 6 0 1.526630 -1.177225 0.326461 4 6 0 0.741596 1.188054 0.246504 5 1 0 0.750619 1.186118 1.330658 6 1 0 1.220273 2.102771 -0.087072 7 1 0 1.071435 -1.329483 1.285237 8 1 0 2.017114 -2.028664 -0.106705 9 6 0 -1.482054 -0.013316 0.285835 10 1 0 -1.936932 0.099735 1.254647 11 6 0 -0.741611 1.188044 -0.246503 12 6 0 -1.526614 -1.177244 -0.326461 13 1 0 -1.071419 -1.329496 -1.285237 14 1 0 -2.017087 -2.028690 0.106705 15 1 0 -0.750634 1.186108 -1.330658 16 1 0 -1.220301 2.102756 0.087072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076239 0.000000 3 C 1.315911 2.073388 0.000000 4 C 1.508280 2.206051 2.493434 0.000000 5 H 2.141645 3.044883 2.682535 1.084194 0.000000 6 H 2.141444 2.426702 3.320126 1.084948 1.752366 7 H 2.090268 3.040202 1.072211 2.743310 2.536382 8 H 2.092864 2.419584 1.073851 3.478358 3.742305 9 C 3.018733 3.751710 3.226223 2.527738 2.741373 10 H 3.751710 4.615557 3.806365 3.061911 2.899816 11 C 2.527737 3.061911 3.326815 1.562997 2.171219 12 C 3.226223 3.806365 3.122276 3.326815 3.676590 13 H 3.041613 3.330747 3.061146 3.459958 4.060917 14 H 4.057079 4.692317 3.651194 4.239966 4.415115 15 H 2.741373 2.899816 3.676590 2.171219 3.055546 16 H 3.452458 3.972444 4.284998 2.170515 2.504247 6 7 8 9 10 6 H 0.000000 7 H 3.699426 0.000000 8 H 4.207623 1.822269 0.000000 9 C 3.452457 3.041612 4.057079 0.000000 10 H 3.972444 3.330746 4.692317 1.076239 0.000000 11 C 2.170515 3.459957 4.239967 1.508280 2.206051 12 C 4.284997 3.061145 3.651194 1.315911 2.073388 13 H 4.297431 3.346514 3.378877 2.090268 3.040202 14 H 5.252335 3.378875 4.039842 2.092863 2.419584 15 H 2.504247 4.060916 4.415116 2.141646 3.044883 16 H 2.446779 4.297431 5.252336 2.141444 2.426702 11 12 13 14 15 11 C 0.000000 12 C 2.493434 0.000000 13 H 2.743310 1.072211 0.000000 14 H 3.478358 1.073851 1.822269 0.000000 15 H 1.084194 2.682535 2.536382 3.742305 0.000000 16 H 1.084948 3.320126 3.699426 4.207623 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7398201 3.1556637 2.1500046 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3344756508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686049318 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.001170454 0.000861683 0.000065318 2 1 0.000039351 0.000122768 -0.000015953 3 6 0.005739896 0.000280344 -0.000107666 4 6 0.000369945 -0.001018140 0.001404810 5 1 -0.000223485 -0.000214592 -0.000056029 6 1 -0.000135774 -0.000131443 0.000299470 7 1 0.000273560 -0.000093167 0.000379340 8 1 0.000557407 0.000192616 -0.000042381 9 6 -0.001170416 0.000861874 -0.000065260 10 1 -0.000039319 0.000122745 0.000015937 11 6 -0.000370032 -0.001018100 -0.001404722 12 6 -0.005740005 0.000280072 0.000107638 13 1 -0.000273485 -0.000093147 -0.000379359 14 1 -0.000557426 0.000192602 0.000042377 15 1 0.000223470 -0.000214600 0.000055964 16 1 0.000135858 -0.000131514 -0.000299484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740005 RMS 0.001276702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076033 Magnitude of corrector gradient = 0.0083352020 Magnitude of analytic gradient = 0.0088452506 Magnitude of difference = 0.0024406803 Angle between gradients (degrees)= 15.9784 Pt 21 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005140 at pt 59 Maximum DWI gradient std dev = 0.105110687 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481865 -0.013088 -0.285834 2 1 0 1.937150 0.099608 -1.254505 3 6 0 1.526966 -1.177450 0.326680 4 6 0 0.743270 1.188068 0.247005 5 1 0 0.750589 1.186325 1.330691 6 1 0 1.220413 2.102827 -0.087125 7 1 0 1.069664 -1.329518 1.285636 8 1 0 2.016845 -2.028929 -0.106624 9 6 0 -1.481865 -0.013107 0.285834 10 1 0 -1.937150 0.099583 1.254505 11 6 0 -0.743285 1.188059 -0.247004 12 6 0 -1.526951 -1.177470 -0.326680 13 1 0 -1.069647 -1.329531 -1.285637 14 1 0 -2.016819 -2.028955 0.106624 15 1 0 -0.750605 1.186316 -1.330691 16 1 0 -1.220440 2.102811 0.087125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076247 0.000000 3 C 1.316414 2.073469 0.000000 4 C 1.507387 2.205589 2.493232 0.000000 5 H 2.141614 3.045015 2.682952 1.083713 0.000000 6 H 2.141247 2.426803 3.320456 1.084477 1.752402 7 H 2.091032 3.040929 1.073241 2.742905 2.536396 8 H 2.093306 2.419638 1.073661 3.477947 3.742611 9 C 3.018360 3.751667 3.226519 2.528944 2.741207 10 H 3.751667 4.615770 3.806807 3.063415 2.900131 11 C 2.528944 3.063415 3.328481 1.566490 2.172737 12 C 3.226520 3.806807 3.123026 3.328482 3.677172 13 H 3.040204 3.329299 3.060244 3.460342 4.060537 14 H 4.056911 4.692261 3.651287 4.241113 4.415304 15 H 2.741207 2.900131 3.677172 2.172738 3.055575 16 H 3.452330 3.972803 4.285527 2.172205 2.504268 6 7 8 9 10 6 H 0.000000 7 H 3.699755 0.000000 8 H 4.207860 1.823380 0.000000 9 C 3.452330 3.040204 4.056911 0.000000 10 H 3.972803 3.329298 4.692261 1.076247 0.000000 11 C 2.172205 3.460341 4.241113 1.507387 2.205589 12 C 4.285527 3.060244 3.651287 1.316414 2.073469 13 H 4.296730 3.344861 3.377227 2.091032 3.040929 14 H 5.252507 3.377226 4.039297 2.093307 2.419639 15 H 2.504269 4.060537 4.415305 2.141614 3.045015 16 H 2.447065 4.296729 5.252507 2.141247 2.426803 11 12 13 14 15 11 C 0.000000 12 C 2.493232 0.000000 13 H 2.742905 1.073242 0.000000 14 H 3.477947 1.073662 1.823381 0.000000 15 H 1.083713 2.682952 2.536395 3.742611 0.000000 16 H 1.084477 3.320456 3.699755 4.207860 1.752402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386717 3.1542025 2.1492480 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2922325249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686049306 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.001682605 0.000098435 0.000362874 2 1 0.000012152 0.000163983 -0.000023298 3 6 0.005008545 0.000852892 0.000259229 4 6 -0.001440905 -0.001020785 0.000772961 5 1 -0.000098588 -0.000237463 0.000219978 6 1 0.000064696 0.000073822 0.000249566 7 1 0.000752322 -0.000036257 -0.000249777 8 1 0.000617853 0.000105396 -0.000057965 9 6 -0.001682615 0.000098205 -0.000363009 10 1 -0.000012170 0.000163975 0.000023322 11 6 0.001441005 -0.001020812 -0.000773051 12 6 -0.005008483 0.000853015 -0.000259222 13 1 -0.000752387 -0.000036247 0.000249908 14 1 -0.000617852 0.000105401 0.000057954 15 1 0.000098610 -0.000237445 -0.000219922 16 1 -0.000064787 0.000073885 -0.000249549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005008545 RMS 0.001186880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058072 Magnitude of corrector gradient = 0.0084445526 Magnitude of analytic gradient = 0.0082229437 Magnitude of difference = 0.0021550812 Angle between gradients (degrees)= 14.7802 Pt 21 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004190 at pt 28 Maximum DWI gradient std dev = 0.153017217 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482034 -0.013255 -0.285836 2 1 0 1.936863 0.099709 -1.254683 3 6 0 1.526660 -1.177248 0.326494 4 6 0 0.741811 1.188032 0.246556 5 1 0 0.750586 1.186173 1.330648 6 1 0 1.220165 2.102765 -0.087149 7 1 0 1.071437 -1.329411 1.285362 8 1 0 2.017113 -2.028731 -0.106687 9 6 0 -1.482034 -0.013274 0.285836 10 1 0 -1.936864 0.099684 1.254683 11 6 0 -0.741826 1.188022 -0.246555 12 6 0 -1.526645 -1.177268 -0.326495 13 1 0 -1.071422 -1.329424 -1.285362 14 1 0 -2.017087 -2.028757 0.106687 15 1 0 -0.750601 1.186163 -1.330648 16 1 0 -1.220192 2.102750 0.087149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076241 0.000000 3 C 1.315987 2.073405 0.000000 4 C 1.508131 2.205972 2.493377 0.000000 5 H 2.141649 3.044929 2.682606 1.084129 0.000000 6 H 2.141400 2.426732 3.320170 1.084858 1.752368 7 H 2.090340 3.040259 1.072291 2.743226 2.536367 8 H 2.092976 2.419626 1.073878 3.478324 3.742410 9 C 3.018693 3.751642 3.226256 2.527877 2.741331 10 H 3.751642 4.615483 3.806322 3.062046 2.899761 11 C 2.527877 3.062046 3.326999 1.563438 2.171374 12 C 3.226256 3.806322 3.122349 3.326999 3.676649 13 H 3.041626 3.330636 3.061252 3.460082 4.060966 14 H 4.057113 4.692272 3.651236 4.240143 4.415186 15 H 2.741330 2.899761 3.676649 2.171374 3.055496 16 H 3.452335 3.972365 4.284958 2.170616 2.504070 6 7 8 9 10 6 H 0.000000 7 H 3.699424 0.000000 8 H 4.207704 1.822403 0.000000 9 C 3.452335 3.041625 4.057114 0.000000 10 H 3.972364 3.330635 4.692272 1.076241 0.000000 11 C 2.170616 3.460081 4.240143 1.508131 2.205972 12 C 4.284958 3.061251 3.651236 1.315987 2.073405 13 H 4.297326 3.346710 3.378958 2.090339 3.040259 14 H 5.252318 3.378955 4.039839 2.092976 2.419626 15 H 2.504070 4.060965 4.415186 2.141649 3.044929 16 H 2.446573 4.297325 5.252319 2.141400 2.426732 11 12 13 14 15 11 C 0.000000 12 C 2.493377 0.000000 13 H 2.743226 1.072291 0.000000 14 H 3.478324 1.073878 1.822402 0.000000 15 H 1.084129 2.682606 2.536367 3.742409 0.000000 16 H 1.084858 3.320170 3.699424 4.207704 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7397294 3.1554825 2.1499316 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3300949470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000015 0.000000 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686050521 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.001229357 0.000734044 0.000099575 2 1 0.000036542 0.000129341 -0.000015466 3 6 0.005703845 0.000347325 -0.000102213 4 6 0.000123401 -0.001018698 0.001330446 5 1 -0.000200540 -0.000218919 -0.000018551 6 1 -0.000090690 -0.000090383 0.000292254 7 1 0.000307482 -0.000093522 0.000327774 8 1 0.000542547 0.000210878 -0.000033975 9 6 -0.001229321 0.000734061 -0.000099630 10 1 -0.000036493 0.000129291 0.000015451 11 6 -0.000123487 -0.001018647 -0.001330384 12 6 -0.005704127 0.000347300 0.000102566 13 1 -0.000307223 -0.000093536 -0.000328076 14 1 -0.000542590 0.000210838 0.000033994 15 1 0.000200531 -0.000218926 0.000018503 16 1 0.000090768 -0.000090449 -0.000292268 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704127 RMS 0.001263409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046048 Magnitude of corrector gradient = 0.0083010382 Magnitude of analytic gradient = 0.0087531570 Magnitude of difference = 0.0018875388 Angle between gradients (degrees)= 12.3418 Pt 21 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005216 at pt 39 Maximum DWI gradient std dev = 0.113006262 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481887 -0.013123 -0.285827 2 1 0 1.937094 0.099577 -1.254541 3 6 0 1.526970 -1.177417 0.326669 4 6 0 0.743087 1.188073 0.246956 5 1 0 0.750641 1.186326 1.330695 6 1 0 1.220484 2.102820 -0.087111 7 1 0 1.069802 -1.329481 1.285637 8 1 0 2.016689 -2.028948 -0.106679 9 6 0 -1.481887 -0.013142 0.285827 10 1 0 -1.937095 0.099552 1.254541 11 6 0 -0.743102 1.188064 -0.246956 12 6 0 -1.526955 -1.177437 -0.326669 13 1 0 -1.069785 -1.329495 -1.285637 14 1 0 -2.016663 -2.028975 0.106679 15 1 0 -0.750656 1.186316 -1.330695 16 1 0 -1.220511 2.102805 0.087111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076253 0.000000 3 C 1.316346 2.073437 0.000000 4 C 1.507499 2.205667 2.493265 0.000000 5 H 2.141622 3.045019 2.682916 1.083767 0.000000 6 H 2.141269 2.426810 3.320408 1.084560 1.752395 7 H 2.090960 3.040873 1.073194 2.742933 2.536371 8 H 2.093242 2.419617 1.073648 3.477981 3.742581 9 C 3.018401 3.751649 3.226519 2.528821 2.741286 10 H 3.751649 4.615716 3.806750 3.063247 2.900138 11 C 2.528821 3.063247 3.328329 1.566113 2.172615 12 C 3.226519 3.806750 3.123029 3.328329 3.677183 13 H 3.040310 3.329345 3.060359 3.460274 4.060603 14 H 4.056793 4.692105 3.651148 4.240907 4.415240 15 H 2.741286 2.900138 3.677183 2.172615 3.055633 16 H 3.452417 3.972835 4.285545 2.172096 2.504371 6 7 8 9 10 6 H 0.000000 7 H 3.699708 0.000000 8 H 4.207831 1.823292 0.000000 9 C 3.452417 3.040310 4.056793 0.000000 10 H 3.972835 3.329344 4.692104 1.076253 0.000000 11 C 2.172096 3.460274 4.240907 1.507499 2.205667 12 C 4.285545 3.060359 3.651148 1.316346 2.073437 13 H 4.296811 3.345039 3.377203 2.090960 3.040873 14 H 5.252466 3.377203 4.038991 2.093242 2.419617 15 H 2.504371 4.060603 4.415240 2.141622 3.045019 16 H 2.447204 4.296811 5.252466 2.141269 2.426810 11 12 13 14 15 11 C 0.000000 12 C 2.493266 0.000000 13 H 2.742933 1.073194 0.000000 14 H 3.477981 1.073648 1.823292 0.000000 15 H 1.083767 2.682916 2.536371 3.742581 0.000000 16 H 1.084560 3.320408 3.699708 4.207831 1.752395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387648 3.1543184 2.1493127 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2958369301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686050358 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.001630662 0.000195122 0.000318220 2 1 0.000011088 0.000162942 -0.000019563 3 6 0.005026718 0.000786571 0.000272691 4 6 -0.001223100 -0.001005889 0.000832350 5 1 -0.000118957 -0.000237452 0.000188369 6 1 0.000025005 0.000036743 0.000258111 7 1 0.000728327 -0.000038137 -0.000219767 8 1 0.000634559 0.000100127 -0.000060344 9 6 -0.001630667 0.000195037 -0.000318255 10 1 -0.000011115 0.000162955 0.000019583 11 6 0.001223192 -0.001005922 -0.000832413 12 6 -0.005026537 0.000786494 -0.000272982 13 1 -0.000728522 -0.000038104 0.000220111 14 1 -0.000634540 0.000100153 0.000060314 15 1 0.000118972 -0.000237437 -0.000188330 16 1 -0.000025085 0.000036797 -0.000258096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005026718 RMS 0.001175402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036238 Magnitude of corrector gradient = 0.0084197665 Magnitude of analytic gradient = 0.0081434217 Magnitude of difference = 0.0016830979 Angle between gradients (degrees)= 11.5073 Pt 21 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004380 at pt 29 Maximum DWI gradient std dev = 0.148212698 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482020 -0.013225 -0.285836 2 1 0 1.936835 0.099681 -1.254695 3 6 0 1.526679 -1.177266 0.326517 4 6 0 0.741964 1.188019 0.246593 5 1 0 0.750562 1.186206 1.330641 6 1 0 1.220092 2.102763 -0.087196 7 1 0 1.071399 -1.329376 1.285434 8 1 0 2.017146 -2.028767 -0.106664 9 6 0 -1.482019 -0.013244 0.285836 10 1 0 -1.936836 0.099656 1.254696 11 6 0 -0.741979 1.188009 -0.246593 12 6 0 -1.526663 -1.177286 -0.326517 13 1 0 -1.071384 -1.329389 -1.285434 14 1 0 -2.017119 -2.028793 0.106664 15 1 0 -0.750577 1.186197 -1.330641 16 1 0 -1.220119 2.102747 0.087197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076241 0.000000 3 C 1.316040 2.073416 0.000000 4 C 1.508028 2.205916 2.493339 0.000000 5 H 2.141650 3.044954 2.682653 1.084084 0.000000 6 H 2.141370 2.426749 3.320202 1.084794 1.752369 7 H 2.090394 3.040302 1.072352 2.743172 2.536362 8 H 2.093054 2.419653 1.073898 3.478303 3.742477 9 C 3.018665 3.751607 3.226278 2.527978 2.741299 10 H 3.751607 4.615450 3.806308 3.062152 2.899736 11 C 2.527979 3.062152 3.327130 1.563752 2.171486 12 C 3.226278 3.806309 3.122395 3.327130 3.676687 13 H 3.041604 3.330551 3.061284 3.460156 4.060980 14 H 4.057160 4.692276 3.651292 4.240283 4.415247 15 H 2.741299 2.899736 3.676686 2.171486 3.055461 16 H 3.452252 3.972318 4.284934 2.170692 2.503954 6 7 8 9 10 6 H 0.000000 7 H 3.699432 0.000000 8 H 4.207756 1.822504 0.000000 9 C 3.452252 3.041602 4.057160 0.000000 10 H 3.972317 3.330549 4.692277 1.076241 0.000000 11 C 2.170692 3.460155 4.240283 1.508028 2.205915 12 C 4.284934 3.061282 3.651293 1.316040 2.073417 13 H 4.297243 3.346772 3.379001 2.090394 3.040302 14 H 5.252320 3.378998 4.039901 2.093054 2.419653 15 H 2.503954 4.060979 4.415247 2.141650 3.044954 16 H 2.446434 4.297242 5.252321 2.141370 2.426749 11 12 13 14 15 11 C 0.000000 12 C 2.493339 0.000000 13 H 2.743172 1.072351 0.000000 14 H 3.478303 1.073898 1.822503 0.000000 15 H 1.084084 2.682653 2.536362 3.742477 0.000000 16 H 1.084794 3.320202 3.699432 4.207756 1.752369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7396634 3.1553553 2.1498769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3269092474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000015 0.000000 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686051157 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.001271687 0.000645543 0.000126031 2 1 0.000035652 0.000133865 -0.000016120 3 6 0.005677634 0.000393839 -0.000097057 4 6 -0.000053169 -0.001021204 0.001277643 5 1 -0.000184530 -0.000221457 0.000007784 6 1 -0.000058622 -0.000061143 0.000286774 7 1 0.000333975 -0.000093123 0.000289079 8 1 0.000530223 0.000223741 -0.000027757 9 6 -0.001271656 0.000645444 -0.000126158 10 1 -0.000035597 0.000133801 0.000016107 11 6 0.000053094 -0.001021152 -0.001277606 12 6 -0.005677992 0.000393966 0.000097606 13 1 -0.000333634 -0.000093152 -0.000289512 14 1 -0.000530278 0.000223689 0.000027788 15 1 0.000184526 -0.000221461 -0.000007814 16 1 0.000058686 -0.000061196 -0.000286786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005677992 RMS 0.001255947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029855 Magnitude of corrector gradient = 0.0082829156 Magnitude of analytic gradient = 0.0087014542 Magnitude of difference = 0.0015045147 Angle between gradients (degrees)= 9.7649 Pt 21 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005243 at pt 39 Maximum DWI gradient std dev = 0.117854498 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481902 -0.013147 -0.285825 2 1 0 1.937066 0.099566 -1.254562 3 6 0 1.526970 -1.177395 0.326658 4 6 0 0.742955 1.188078 0.246921 5 1 0 0.750672 1.186322 1.330698 6 1 0 1.220533 2.102817 -0.087097 7 1 0 1.069898 -1.329465 1.285623 8 1 0 2.016588 -2.028955 -0.106716 9 6 0 -1.481902 -0.013166 0.285825 10 1 0 -1.937067 0.099541 1.254562 11 6 0 -0.742971 1.188068 -0.246921 12 6 0 -1.526955 -1.177415 -0.326659 13 1 0 -1.069881 -1.329479 -1.285624 14 1 0 -2.016562 -2.028981 0.106716 15 1 0 -0.750688 1.186312 -1.330698 16 1 0 -1.220560 2.102801 0.087098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076257 0.000000 3 C 1.316299 2.073419 0.000000 4 C 1.507581 2.205721 2.493291 0.000000 5 H 2.141628 3.045018 2.682889 1.083806 0.000000 6 H 2.141286 2.426809 3.320375 1.084618 1.752391 7 H 2.090907 3.040831 1.073151 2.742958 2.536360 8 H 2.093192 2.419602 1.073635 3.478002 3.742553 9 C 3.018430 3.751645 3.226517 2.528733 2.741335 10 H 3.751645 4.615691 3.806721 3.063131 2.900143 11 C 2.528733 3.063131 3.328219 1.565841 2.172523 12 C 3.226517 3.806721 3.123024 3.328219 3.677182 13 H 3.040382 3.329394 3.060428 3.460225 4.060641 14 H 4.056714 4.692010 3.651053 4.240762 4.415188 15 H 2.741335 2.900143 3.677182 2.172523 3.055668 16 H 3.452478 3.972858 4.285557 2.172016 2.504442 6 7 8 9 10 6 H 0.000000 7 H 3.699677 0.000000 8 H 4.207805 1.823216 0.000000 9 C 3.452479 3.040383 4.056714 0.000000 10 H 3.972858 3.329394 4.692010 1.076257 0.000000 11 C 2.172016 3.460226 4.240762 1.507581 2.205722 12 C 4.285557 3.060428 3.651053 1.316299 2.073419 13 H 4.296872 3.345141 3.377185 2.090907 3.040831 14 H 5.252437 3.377185 4.038793 2.093192 2.419602 15 H 2.504443 4.060641 4.415188 2.141628 3.045018 16 H 2.447300 4.296872 5.252437 2.141287 2.426810 11 12 13 14 15 11 C 0.000000 12 C 2.493291 0.000000 13 H 2.742958 1.073152 0.000000 14 H 3.478002 1.073635 1.823217 0.000000 15 H 1.083806 2.682889 2.536360 3.742553 0.000000 16 H 1.084618 3.320375 3.699677 4.207805 1.752391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388308 3.1544060 2.1493593 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2984974468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686050950 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.001593369 0.000264973 0.000288550 2 1 0.000010390 0.000161287 -0.000017201 3 6 0.005042871 0.000742359 0.000276339 4 6 -0.001067703 -0.000997001 0.000875212 5 1 -0.000133034 -0.000237086 0.000166164 6 1 -0.000002816 0.000010867 0.000264093 7 1 0.000707971 -0.000039554 -0.000192706 8 1 0.000647159 0.000094186 -0.000063413 9 6 -0.001593368 0.000264981 -0.000288526 10 1 -0.000010417 0.000161310 0.000017217 11 6 0.001067780 -0.000997031 -0.000875253 12 6 -0.005042646 0.000742165 -0.000276770 13 1 -0.000708218 -0.000039511 0.000193138 14 1 -0.000647132 0.000094221 0.000063374 15 1 0.000133044 -0.000237074 -0.000166140 16 1 0.000002752 0.000010909 -0.000264080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042871 RMS 0.001169383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024212 Magnitude of corrector gradient = 0.0084053908 Magnitude of analytic gradient = 0.0081017228 Magnitude of difference = 0.0013565556 Angle between gradients (degrees)= 9.1896 Pt 21 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004503 at pt 29 Maximum DWI gradient std dev = 0.144648569 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482009 -0.013204 -0.285835 2 1 0 1.936825 0.099665 -1.254698 3 6 0 1.526691 -1.177280 0.326532 4 6 0 0.742076 1.188010 0.246621 5 1 0 0.750546 1.186228 1.330638 6 1 0 1.220044 2.102761 -0.087227 7 1 0 1.071351 -1.329357 1.285478 8 1 0 2.017182 -2.028789 -0.106643 9 6 0 -1.482009 -0.013223 0.285835 10 1 0 -1.936826 0.099640 1.254698 11 6 0 -0.742091 1.188001 -0.246621 12 6 0 -1.526676 -1.177300 -0.326532 13 1 0 -1.071337 -1.329371 -1.285479 14 1 0 -2.017155 -2.028815 0.106643 15 1 0 -0.750561 1.186218 -1.330638 16 1 0 -1.220071 2.102746 0.087227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076240 0.000000 3 C 1.316079 2.073424 0.000000 4 C 1.507955 2.205874 2.493313 0.000000 5 H 2.141649 3.044969 2.682685 1.084051 0.000000 6 H 2.141350 2.426759 3.320227 1.084748 1.752370 7 H 2.090436 3.040336 1.072399 2.743134 2.536360 8 H 2.093108 2.419670 1.073912 3.478288 3.742522 9 C 3.018644 3.751588 3.226293 2.528053 2.741276 10 H 3.751588 4.615435 3.806307 3.062235 2.899725 11 C 2.528053 3.062235 3.327226 1.563982 2.171570 12 C 3.226293 3.806307 3.122426 3.327226 3.676713 13 H 3.041572 3.330485 3.061284 3.460203 4.060980 14 H 4.057201 4.692295 3.651344 4.240391 4.415295 15 H 2.741276 2.899726 3.676713 2.171570 3.055439 16 H 3.452196 3.972290 4.284920 2.170753 2.503878 6 7 8 9 10 6 H 0.000000 7 H 3.699441 0.000000 8 H 4.207792 1.822581 0.000000 9 C 3.452196 3.041569 4.057201 0.000000 10 H 3.972289 3.330482 4.692296 1.076240 0.000000 11 C 2.170753 3.460201 4.240391 1.507955 2.205874 12 C 4.284920 3.061282 3.651344 1.316079 2.073425 13 H 4.297181 3.346779 3.379021 2.090436 3.040336 14 H 5.252329 3.379018 4.039971 2.093108 2.419670 15 H 2.503878 4.060978 4.415295 2.141649 3.044969 16 H 2.446343 4.297180 5.252330 2.141350 2.426759 11 12 13 14 15 11 C 0.000000 12 C 2.493313 0.000000 13 H 2.743134 1.072398 0.000000 14 H 3.478288 1.073912 1.822580 0.000000 15 H 1.084051 2.682685 2.536360 3.742522 0.000000 16 H 1.084748 3.320227 3.699441 4.207792 1.752370 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7396143 3.1552626 2.1498355 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3245366316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686051508 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.001302912 0.000582485 0.000146032 2 1 0.000035438 0.000137110 -0.000016996 3 6 0.005657209 0.000427148 -0.000091880 4 6 -0.000182357 -0.001023607 0.001239096 5 1 -0.000173176 -0.000223092 0.000026706 6 1 -0.000035732 -0.000040182 0.000282635 7 1 0.000354844 -0.000092451 0.000259436 8 1 0.000520870 0.000232648 -0.000023243 9 6 -0.001302885 0.000582313 -0.000146200 10 1 -0.000035385 0.000137042 0.000016987 11 6 0.000182298 -0.001023561 -0.001239081 12 6 -0.005657585 0.000427359 0.000092508 13 1 -0.000354478 -0.000092486 -0.000259911 14 1 -0.000520929 0.000232592 0.000023278 15 1 0.000173176 -0.000223093 -0.000026722 16 1 0.000035780 -0.000040224 -0.000282645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657585 RMS 0.001251381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000020688 Magnitude of corrector gradient = 0.0082731709 Magnitude of analytic gradient = 0.0086698240 Magnitude of difference = 0.0012351015 Angle between gradients (degrees)= 7.9194 Pt 21 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005247 at pt 29 Maximum DWI gradient std dev = 0.121066037 at pt 29 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 6.59458 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 12 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489246 -0.011116 -0.284667 2 1 0 1.939515 0.109680 -1.254808 3 6 0 1.553948 -1.174469 0.326767 4 6 0 0.738275 1.183129 0.252330 5 1 0 0.740641 1.171483 1.336722 6 1 0 1.219295 2.101906 -0.069177 7 1 0 1.101760 -1.334795 1.286528 8 1 0 2.053743 -2.018238 -0.109503 9 6 0 -1.489246 -0.011136 0.284666 10 1 0 -1.939518 0.109653 1.254807 11 6 0 -0.738290 1.183119 -0.252330 12 6 0 -1.553932 -1.174488 -0.326766 13 1 0 -1.101734 -1.334810 -1.286529 14 1 0 -2.053718 -2.018264 0.109503 15 1 0 -0.740656 1.171475 -1.336722 16 1 0 -1.219322 2.101890 0.069178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076339 0.000000 3 C 1.315837 2.073422 0.000000 4 C 1.509485 2.206068 2.495822 0.000000 5 H 2.141928 3.046433 2.680479 1.084457 0.000000 6 H 2.141068 2.427634 3.317137 1.085771 1.752526 7 H 2.090677 3.040844 1.072996 2.746202 2.532658 8 H 2.092337 2.419257 1.073347 3.479960 3.740337 9 C 3.032418 3.760450 3.258243 2.527680 2.734558 10 H 3.760450 4.620071 3.835952 3.054158 2.883998 11 C 2.527679 3.054157 3.338852 1.560426 2.170820 12 C 3.258242 3.835951 3.175850 3.338851 3.679109 13 H 3.077185 3.367009 3.111443 3.477604 4.069066 14 H 4.091040 4.726034 3.711394 4.250240 4.414635 15 H 2.734557 2.883996 3.679110 2.170820 3.056394 16 H 3.453454 3.962334 4.300222 2.170220 2.512724 6 7 8 9 10 6 H 0.000000 7 H 3.696305 0.000000 8 H 4.203988 1.822709 0.000000 9 C 3.453454 3.077193 4.091039 0.000000 10 H 3.962335 3.367018 4.726033 1.076339 0.000000 11 C 2.170220 3.477609 4.250239 1.509485 2.206068 12 C 4.300221 3.111450 3.711393 1.315835 2.073419 13 H 4.322052 3.387626 3.436494 2.090678 3.040845 14 H 5.265011 3.436504 4.113295 2.092337 2.419255 15 H 2.512723 4.069070 4.414634 2.141928 3.046433 16 H 2.442539 4.322057 5.265010 2.141068 2.427634 11 12 13 14 15 11 C 0.000000 12 C 2.495822 0.000000 13 H 2.746202 1.073001 0.000000 14 H 3.479961 1.073347 1.822715 0.000000 15 H 1.084457 2.680480 2.532658 3.740339 0.000000 16 H 1.085771 3.317136 3.696305 4.203988 1.752526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7621532 3.0990119 2.1292157 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8871316891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686835558 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000876056 0.001201945 0.000230837 2 1 -0.000010438 0.000076915 0.000000471 3 6 0.004314956 0.000382902 0.000206857 4 6 0.001556538 -0.000959234 0.001370918 5 1 -0.000360348 -0.000175078 -0.000213777 6 1 -0.000476210 -0.000496326 0.000367086 7 1 0.000557581 0.000031117 0.000045205 8 1 0.000748234 -0.000062153 -0.000128577 9 6 -0.000876089 0.001203643 -0.000229506 10 1 0.000010284 0.000077277 -0.000000470 11 6 -0.001556488 -0.000959501 -0.001370655 12 6 -0.004313111 0.000380263 -0.000211186 13 1 -0.000559588 0.000031401 -0.000042008 14 1 -0.000747903 -0.000061782 0.000128281 15 1 0.000360285 -0.000175091 0.000213588 16 1 0.000476240 -0.000496299 -0.000367064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314956 RMS 0.001080209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002021 at pt 24 Maximum DWI gradient std dev = 0.180874610 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489129 -0.010583 -0.284621 2 1 0 1.938863 0.109408 -1.254983 3 6 0 1.553662 -1.174590 0.326904 4 6 0 0.741269 1.182659 0.252862 5 1 0 0.739607 1.171808 1.336378 6 1 0 1.217251 2.101548 -0.070134 7 1 0 1.103375 -1.333846 1.287394 8 1 0 2.055580 -2.018197 -0.108889 9 6 0 -1.489129 -0.010602 0.284622 10 1 0 -1.938864 0.109383 1.254984 11 6 0 -0.741284 1.182650 -0.252862 12 6 0 -1.553646 -1.174610 -0.326905 13 1 0 -1.103363 -1.333860 -1.287394 14 1 0 -2.055552 -2.018224 0.108889 15 1 0 -0.739622 1.171799 -1.336378 16 1 0 -1.217278 2.101532 0.070135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076225 0.000000 3 C 1.316450 2.073499 0.000000 4 C 1.507319 2.204472 2.494411 0.000000 5 H 2.141838 3.046648 2.680915 1.083571 0.000000 6 H 2.140331 2.427594 3.317211 1.084085 1.752380 7 H 2.090709 3.040511 1.072689 2.744846 2.532397 8 H 2.093386 2.419474 1.074017 3.479046 3.741219 9 C 3.032171 3.759776 3.258102 2.529735 2.733413 10 H 3.759776 4.619167 3.835056 3.056024 2.882634 11 C 2.529735 3.056025 3.340581 1.566436 2.172289 12 C 3.258102 3.835056 3.175347 3.340582 3.678478 13 H 3.078576 3.367375 3.113054 3.479644 4.069286 14 H 4.092706 4.726766 3.712907 4.253069 4.415422 15 H 2.733414 2.882635 3.678477 2.172289 3.054790 16 H 3.451307 3.960521 4.298489 2.171088 2.509413 6 7 8 9 10 6 H 0.000000 7 H 3.695644 0.000000 8 H 4.204354 1.823359 0.000000 9 C 3.451307 3.078572 4.092707 0.000000 10 H 3.960520 3.367370 4.726767 1.076225 0.000000 11 C 2.171088 3.479642 4.253070 1.507319 2.204472 12 C 4.298490 3.113050 3.712908 1.316451 2.073500 13 H 4.320763 3.391051 3.440365 2.090708 3.040510 14 H 5.264581 3.440359 4.116896 2.093386 2.419476 15 H 2.509414 4.069284 4.415423 2.141838 3.046648 16 H 2.438567 4.320761 5.264581 2.140331 2.427593 11 12 13 14 15 11 C 0.000000 12 C 2.494411 0.000000 13 H 2.744846 1.072686 0.000000 14 H 3.479046 1.074016 1.823356 0.000000 15 H 1.083572 2.680915 2.532396 3.741218 0.000000 16 H 1.084085 3.317211 3.695643 4.204355 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7629943 3.0972585 2.1287062 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8651727843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686838650 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.001455514 -0.000024588 0.000484473 2 1 0.000026402 0.000115979 -0.000072328 3 6 0.004874357 0.000785884 -0.000365096 4 6 -0.002073149 -0.001172294 0.000604516 5 1 0.000039309 -0.000207727 0.000324399 6 1 0.000313044 0.000308763 0.000195869 7 1 0.000420252 -0.000082022 0.000205639 8 1 0.000299925 0.000276009 -0.000003226 9 6 -0.001455572 -0.000025881 -0.000485285 10 1 -0.000026289 0.000115765 0.000072309 11 6 0.002073197 -0.001172184 -0.000604769 12 6 -0.004875500 0.000787710 0.000367850 13 1 -0.000418972 -0.000082278 -0.000207700 14 1 -0.000300144 0.000275754 0.000003436 15 1 -0.000039253 -0.000207711 -0.000324218 16 1 -0.000313120 0.000308820 -0.000195869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004875500 RMS 0.001185029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000171940 Magnitude of corrector gradient = 0.0072131226 Magnitude of analytic gradient = 0.0082101220 Magnitude of difference = 0.0035328680 Angle between gradients (degrees)= 25.4429 Pt 22 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002900 at pt 54 Maximum DWI gradient std dev = 0.059856675 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489146 -0.011024 -0.284642 2 1 0 1.938615 0.109194 -1.255194 3 6 0 1.554027 -1.174351 0.326866 4 6 0 0.738807 1.182963 0.252358 5 1 0 0.740739 1.171498 1.336619 6 1 0 1.219241 2.101647 -0.069176 7 1 0 1.102610 -1.334093 1.287071 8 1 0 2.052955 -2.018413 -0.109715 9 6 0 -1.489146 -0.011044 0.284642 10 1 0 -1.938618 0.109168 1.255193 11 6 0 -0.738822 1.182954 -0.252358 12 6 0 -1.554011 -1.174370 -0.326865 13 1 0 -1.102588 -1.334108 -1.287070 14 1 0 -2.052929 -2.018439 0.109715 15 1 0 -0.740753 1.171489 -1.336618 16 1 0 -1.219269 2.101631 0.069177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076311 0.000000 3 C 1.315857 2.073236 0.000000 4 C 1.508968 2.205727 2.495408 0.000000 5 H 2.141719 3.046455 2.680307 1.084322 0.000000 6 H 2.140713 2.427757 3.316789 1.085440 1.752256 7 H 2.090503 3.040574 1.072981 2.745643 2.532073 8 H 2.092389 2.419072 1.073300 3.479496 3.740231 9 C 3.032211 3.759667 3.258215 2.527937 2.734492 10 H 3.759668 4.618980 3.835072 3.054065 2.883423 11 C 2.527937 3.054064 3.339093 1.561450 2.171193 12 C 3.258214 3.835071 3.176045 3.339092 3.679151 13 H 3.077742 3.366459 3.112541 3.477962 4.069356 14 H 4.090419 4.724640 3.710764 4.250072 4.414247 15 H 2.734491 2.883421 3.679152 2.171192 3.056307 16 H 3.453116 3.961816 4.299956 2.170614 2.512605 6 7 8 9 10 6 H 0.000000 7 H 3.695580 0.000000 8 H 4.203762 1.822761 0.000000 9 C 3.453115 3.077747 4.090419 0.000000 10 H 3.961817 3.366465 4.724640 1.076311 0.000000 11 C 2.170613 3.477965 4.250072 1.508968 2.205728 12 C 4.299955 3.112545 3.710763 1.315856 2.073234 13 H 4.321870 3.389557 3.436842 2.090503 3.040574 14 H 5.264428 3.436848 4.111743 2.092388 2.419070 15 H 2.512604 4.069358 4.414247 2.141719 3.046455 16 H 2.442431 4.321873 5.264429 2.140713 2.427757 11 12 13 14 15 11 C 0.000000 12 C 2.495408 0.000000 13 H 2.745642 1.072983 0.000000 14 H 3.479496 1.073301 1.822764 0.000000 15 H 1.084322 2.680308 2.532074 3.740232 0.000000 16 H 1.085440 3.316788 3.695581 4.203761 1.752255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7628756 3.0987527 2.1293217 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8933264453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000023 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686840509 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000971769 0.000981329 0.000148361 2 1 -0.000002646 0.000109436 -0.000024041 3 6 0.004271506 0.000441765 0.000229521 4 6 0.000964354 -0.000938612 0.001330193 5 1 -0.000327013 -0.000193295 -0.000122474 6 1 -0.000373055 -0.000315991 0.000295594 7 1 0.000552889 -0.000006550 0.000058902 8 1 0.000774929 -0.000078000 -0.000129937 9 6 -0.000971727 0.000982562 -0.000147478 10 1 0.000002585 0.000109637 0.000024012 11 6 -0.000964435 -0.000938642 -0.001329932 12 6 -0.004270689 0.000439977 -0.000231852 13 1 -0.000553865 -0.000006404 -0.000057331 14 1 -0.000774737 -0.000077807 0.000129768 15 1 0.000326953 -0.000193324 0.000122304 16 1 0.000373180 -0.000316080 -0.000295612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004271506 RMS 0.001029394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000124275 Magnitude of corrector gradient = 0.0073365127 Magnitude of analytic gradient = 0.0071318525 Magnitude of difference = 0.0029990605 Angle between gradients (degrees)= 23.8723 Pt 22 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002602 at pt 25 Maximum DWI gradient std dev = 0.174219413 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489087 -0.010604 -0.284578 2 1 0 1.938380 0.109123 -1.255224 3 6 0 1.553697 -1.174506 0.326968 4 6 0 0.740873 1.182620 0.252751 5 1 0 0.739716 1.171821 1.336375 6 1 0 1.217338 2.101477 -0.070071 7 1 0 1.103789 -1.333586 1.287760 8 1 0 2.055171 -2.018377 -0.109015 9 6 0 -1.489087 -0.010623 0.284578 10 1 0 -1.938381 0.109098 1.255224 11 6 0 -0.740888 1.182611 -0.252751 12 6 0 -1.553682 -1.174527 -0.326969 13 1 0 -1.103773 -1.333600 -1.287760 14 1 0 -2.055144 -2.018403 0.109014 15 1 0 -0.739732 1.171811 -1.336375 16 1 0 -1.217365 2.101461 0.070071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076268 0.000000 3 C 1.316371 2.073407 0.000000 4 C 1.507425 2.204634 2.494441 0.000000 5 H 2.141768 3.046720 2.680805 1.083678 0.000000 6 H 2.140267 2.427749 3.317053 1.084219 1.752276 7 H 2.090690 3.040513 1.072775 2.744859 2.532188 8 H 2.093425 2.419440 1.074092 3.479172 3.741247 9 C 3.032071 3.759369 3.258060 2.529340 2.733498 10 H 3.759369 4.618617 3.834568 3.055455 2.882390 11 C 2.529340 3.055455 3.340239 1.565614 2.172010 12 C 3.258060 3.834568 3.175443 3.340239 3.678550 13 H 3.078899 3.367076 3.113648 3.479549 4.069603 14 H 4.092401 4.726071 3.712600 4.252637 4.415336 15 H 2.733499 2.882391 3.678550 2.172010 3.054890 16 H 3.451300 3.960372 4.298458 2.170791 2.509566 6 7 8 9 10 6 H 0.000000 7 H 3.695438 0.000000 8 H 4.204364 1.823471 0.000000 9 C 3.451301 3.078898 4.092402 0.000000 10 H 3.960372 3.367075 4.726072 1.076268 0.000000 11 C 2.170792 3.479548 4.252637 1.507425 2.204634 12 C 4.298459 3.113647 3.712601 1.316372 2.073408 13 H 4.320889 3.392143 3.440536 2.090690 3.040513 14 H 5.264468 3.440534 4.116093 2.093425 2.419441 15 H 2.509567 4.069603 4.415336 2.141768 3.046720 16 H 2.438733 4.320888 5.264468 2.140267 2.427749 11 12 13 14 15 11 C 0.000000 12 C 2.494442 0.000000 13 H 2.744858 1.072773 0.000000 14 H 3.479172 1.074092 1.823469 0.000000 15 H 1.083678 2.680805 2.532188 3.741247 0.000000 16 H 1.084219 3.317054 3.695437 4.204364 1.752276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632432 3.0975786 2.1289423 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8741255133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686842046 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.001384632 0.000027015 0.000369604 2 1 0.000018748 0.000132261 -0.000043112 3 6 0.004878230 0.000658759 -0.000270226 4 6 -0.001626660 -0.001106366 0.000759236 5 1 -0.000006572 -0.000214395 0.000265586 6 1 0.000243212 0.000254809 0.000198188 7 1 0.000434759 -0.000082084 0.000146333 8 1 0.000296930 0.000330002 0.000028834 9 6 -0.001384728 0.000026006 -0.000370167 10 1 -0.000018732 0.000132170 0.000043134 11 6 0.001626818 -0.001106381 -0.000759474 12 6 -0.004878640 0.000659977 0.000271649 13 1 -0.000434231 -0.000082216 -0.000147270 14 1 -0.000297034 0.000329878 -0.000028725 15 1 0.000006625 -0.000214367 -0.000265422 16 1 -0.000243357 0.000254930 -0.000198169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878640 RMS 0.001146075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099937 Magnitude of corrector gradient = 0.0071463351 Magnitude of analytic gradient = 0.0079402397 Magnitude of difference = 0.0026345715 Angle between gradients (degrees)= 19.1971 Pt 22 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003055 at pt 55 Maximum DWI gradient std dev = 0.086647773 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489118 -0.010986 -0.284629 2 1 0 1.938364 0.109036 -1.255333 3 6 0 1.554080 -1.174346 0.326917 4 6 0 0.739136 1.182919 0.252443 5 1 0 0.740693 1.171580 1.336611 6 1 0 1.219144 2.101613 -0.069269 7 1 0 1.102917 -1.333860 1.287369 8 1 0 2.052616 -2.018569 -0.109789 9 6 0 -1.489119 -0.011006 0.284628 10 1 0 -1.938367 0.109010 1.255332 11 6 0 -0.739152 1.182909 -0.252442 12 6 0 -1.554064 -1.174365 -0.326916 13 1 0 -1.102897 -1.333875 -1.287368 14 1 0 -2.052590 -2.018595 0.109789 15 1 0 -0.740707 1.171571 -1.336611 16 1 0 -1.219172 2.101597 0.069269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076334 0.000000 3 C 1.315908 2.073224 0.000000 4 C 1.508751 2.205620 2.495271 0.000000 5 H 2.141734 3.046570 2.680382 1.084229 0.000000 6 H 2.140640 2.427836 3.316783 1.085313 1.752249 7 H 2.090532 3.040601 1.073061 2.745466 2.531968 8 H 2.092483 2.419096 1.073295 3.479362 3.740356 9 C 3.032153 3.759459 3.258252 2.528164 2.734453 10 H 3.759460 4.618711 3.834859 3.054193 2.883231 11 C 2.528163 3.054191 3.339344 1.562128 2.171441 12 C 3.258251 3.834858 3.176170 3.339343 3.679224 13 H 3.077997 3.366346 3.113020 3.478269 4.069569 14 H 4.090202 4.724202 3.710521 4.250150 4.414152 15 H 2.734452 2.883229 3.679225 2.171441 3.056249 16 H 3.452983 3.961680 4.299896 2.170828 2.512401 6 7 8 9 10 6 H 0.000000 7 H 3.695463 0.000000 8 H 4.203833 1.822856 0.000000 9 C 3.452983 3.078000 4.090202 0.000000 10 H 3.961681 3.366350 4.724203 1.076334 0.000000 11 C 2.170827 3.478270 4.250150 1.508751 2.205620 12 C 4.299895 3.113022 3.710521 1.315907 2.073223 13 H 4.321830 3.390411 3.436969 2.090531 3.040601 14 H 5.264258 3.436973 4.111073 2.092483 2.419095 15 H 2.512399 4.069570 4.414152 2.141734 3.046571 16 H 2.442249 4.321832 5.264259 2.140640 2.427836 11 12 13 14 15 11 C 0.000000 12 C 2.495270 0.000000 13 H 2.745466 1.073062 0.000000 14 H 3.479362 1.073295 1.822857 0.000000 15 H 1.084229 2.680382 2.531968 3.740357 0.000000 16 H 1.085313 3.316782 3.695463 4.203832 1.752249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7628537 3.0984939 2.1292536 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8889419303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686842774 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.001046322 0.000860264 0.000142818 2 1 -0.000017100 0.000117949 -0.000013369 3 6 0.004217089 0.000492713 0.000264489 4 6 0.000604724 -0.000930804 0.001223468 5 1 -0.000293823 -0.000202142 -0.000066789 6 1 -0.000316474 -0.000255100 0.000284852 7 1 0.000579398 -0.000010597 0.000007118 8 1 0.000782099 -0.000072202 -0.000128408 9 6 -0.001046263 0.000861163 -0.000142223 10 1 0.000017094 0.000118048 0.000013330 11 6 -0.000604868 -0.000930755 -0.001223233 12 6 -0.004216818 0.000491533 -0.000265651 13 1 -0.000579784 -0.000010548 -0.000006493 14 1 -0.000782007 -0.000072125 0.000128333 15 1 0.000293775 -0.000202174 0.000066639 16 1 0.000316637 -0.000255222 -0.000284880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217089 RMS 0.001000866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076664 Magnitude of corrector gradient = 0.0072828989 Magnitude of analytic gradient = 0.0069342049 Magnitude of difference = 0.0022858414 Angle between gradients (degrees)= 18.2916 Pt 22 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002961 at pt 26 Maximum DWI gradient std dev = 0.170610275 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489086 -0.010634 -0.284568 2 1 0 1.938160 0.108993 -1.255335 3 6 0 1.553698 -1.174465 0.326986 4 6 0 0.740602 1.182617 0.252668 5 1 0 0.739795 1.171839 1.336376 6 1 0 1.217365 2.101469 -0.070079 7 1 0 1.104083 -1.333454 1.287912 8 1 0 2.055025 -2.018454 -0.109059 9 6 0 -1.489086 -0.010653 0.284568 10 1 0 -1.938161 0.108968 1.255335 11 6 0 -0.740618 1.182608 -0.252667 12 6 0 -1.553682 -1.174485 -0.326986 13 1 0 -1.104065 -1.333468 -1.287912 14 1 0 -2.054999 -2.018480 0.109058 15 1 0 -0.739810 1.171830 -1.336376 16 1 0 -1.217391 2.101453 0.070079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076275 0.000000 3 C 1.316311 2.073358 0.000000 4 C 1.507547 2.204741 2.494490 0.000000 5 H 2.141761 3.046750 2.680755 1.083762 0.000000 6 H 2.140284 2.427826 3.317005 1.084323 1.752255 7 H 2.090639 3.040467 1.072758 2.744897 2.532104 8 H 2.093426 2.419429 1.074142 3.479283 3.741268 9 C 3.032066 3.759206 3.258034 2.529114 2.733586 10 H 3.759206 4.618369 3.834333 3.055133 2.882310 11 C 2.529114 3.055133 3.340011 1.565048 2.171818 12 C 3.258034 3.834333 3.175451 3.340011 3.678593 13 H 3.079127 3.367030 3.113981 3.479492 4.069800 14 H 4.092301 4.725784 3.712486 4.252416 4.415351 15 H 2.733587 2.882311 3.678593 2.171819 3.054968 16 H 3.451334 3.960319 4.298438 2.170561 2.509634 6 7 8 9 10 6 H 0.000000 7 H 3.695357 0.000000 8 H 4.204397 1.823470 0.000000 9 C 3.451334 3.079128 4.092301 0.000000 10 H 3.960319 3.367031 4.725784 1.076274 0.000000 11 C 2.170562 3.479493 4.252415 1.507547 2.204741 12 C 4.298439 3.113982 3.712485 1.316312 2.073359 13 H 4.320989 3.392755 3.440749 2.090639 3.040467 14 H 5.264451 3.440750 4.115808 2.093426 2.419429 15 H 2.509636 4.069801 4.415351 2.141760 3.046750 16 H 2.438787 4.320989 5.264450 2.140284 2.427826 11 12 13 14 15 11 C 0.000000 12 C 2.494491 0.000000 13 H 2.744897 1.072758 0.000000 14 H 3.479283 1.074142 1.823470 0.000000 15 H 1.083762 2.680755 2.532104 3.741268 0.000000 16 H 1.084323 3.317005 3.695358 4.204398 1.752255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7633372 3.0977761 2.1290641 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8791063977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000015 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686843565 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.001315672 0.000097909 0.000314084 2 1 0.000020011 0.000137955 -0.000037366 3 6 0.004923665 0.000574176 -0.000248424 4 6 -0.001315025 -0.001077791 0.000860049 5 1 -0.000035335 -0.000215119 0.000216097 6 1 0.000197535 0.000207639 0.000206761 7 1 0.000414868 -0.000086912 0.000152785 8 1 0.000288851 0.000362146 0.000045444 9 6 -0.001315770 0.000097211 -0.000314425 10 1 -0.000020046 0.000137936 0.000037401 11 6 0.001315224 -0.001077856 -0.000860254 12 6 -0.004923665 0.000574881 0.000248983 13 1 -0.000414785 -0.000086965 -0.000153040 14 1 -0.000288880 0.000362104 -0.000045401 15 1 0.000035381 -0.000215090 -0.000215958 16 1 -0.000197702 0.000207777 -0.000206736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923665 RMS 0.001132191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065825 Magnitude of corrector gradient = 0.0071101272 Magnitude of analytic gradient = 0.0078440475 Magnitude of difference = 0.0020708634 Angle between gradients (degrees)= 14.8986 Pt 22 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003077 at pt 56 Maximum DWI gradient std dev = 0.101879561 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489100 -0.010965 -0.284624 2 1 0 1.938274 0.108960 -1.255385 3 6 0 1.554129 -1.174357 0.326951 4 6 0 0.739377 1.182906 0.252509 5 1 0 0.740673 1.171646 1.336609 6 1 0 1.219115 2.101603 -0.069332 7 1 0 1.102959 -1.333760 1.287521 8 1 0 2.052423 -2.018657 -0.109824 9 6 0 -1.489100 -0.010984 0.284623 10 1 0 -1.938278 0.108934 1.255384 11 6 0 -0.739392 1.182897 -0.252509 12 6 0 -1.554113 -1.174377 -0.326951 13 1 0 -1.102940 -1.333774 -1.287520 14 1 0 -2.052397 -2.018684 0.109824 15 1 0 -0.740688 1.171637 -1.336608 16 1 0 -1.219143 2.101587 0.069332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076344 0.000000 3 C 1.315953 2.073223 0.000000 4 C 1.508617 2.205553 2.495205 0.000000 5 H 2.141753 3.046634 2.680456 1.084158 0.000000 6 H 2.140604 2.427867 3.316804 1.085235 1.752255 7 H 2.090581 3.040651 1.073153 2.745369 2.531939 8 H 2.092538 2.419110 1.073272 3.479279 3.740439 9 C 3.032115 3.759376 3.258293 2.528342 2.734443 10 H 3.759377 4.618616 3.834804 3.054342 2.883181 11 C 2.528342 3.054341 3.339559 1.562626 2.171639 12 C 3.258292 3.834803 3.176280 3.339558 3.679306 13 H 3.078035 3.366230 3.113189 3.478434 4.069655 14 H 4.090076 4.723994 3.710399 4.250239 4.414119 15 H 2.734442 2.883179 3.679307 2.171638 3.056226 16 H 3.452933 3.961657 4.299909 2.171020 2.512302 6 7 8 9 10 6 H 0.000000 7 H 3.695438 0.000000 8 H 4.203877 1.822948 0.000000 9 C 3.452932 3.078037 4.090076 0.000000 10 H 3.961657 3.366232 4.723995 1.076344 0.000000 11 C 2.171019 3.478435 4.250239 1.508617 2.205553 12 C 4.299908 3.113191 3.710398 1.315953 2.073223 13 H 4.321775 3.390698 3.436910 2.090581 3.040651 14 H 5.264185 3.436912 4.110692 2.092538 2.419109 15 H 2.512301 4.069656 4.414119 2.141753 3.046634 16 H 2.442198 4.321777 5.264186 2.140604 2.427867 11 12 13 14 15 11 C 0.000000 12 C 2.495205 0.000000 13 H 2.745368 1.073153 0.000000 14 H 3.479279 1.073272 1.822948 0.000000 15 H 1.084158 2.680456 2.531940 3.740440 0.000000 16 H 1.085235 3.316803 3.695438 4.203877 1.752255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7627549 3.0982868 2.1291709 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8842699279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686843797 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.001106081 0.000775727 0.000157216 2 1 -0.000025875 0.000123115 -0.000009311 3 6 0.004145850 0.000546180 0.000304404 4 6 0.000346902 -0.000929347 0.001133490 5 1 -0.000271704 -0.000207849 -0.000025694 6 1 -0.000281862 -0.000219088 0.000279583 7 1 0.000617297 -0.000008671 -0.000049920 8 1 0.000794267 -0.000079991 -0.000131198 9 6 -0.001106033 0.000776328 -0.000156841 10 1 0.000025899 0.000123153 0.000009270 11 6 -0.000347061 -0.000929265 -0.001133294 12 6 -0.004145882 0.000545462 -0.000304834 13 1 -0.000617341 -0.000008680 0.000049992 14 1 -0.000794237 -0.000079983 0.000131181 15 1 0.000271667 -0.000207879 0.000025570 16 1 0.000282030 -0.000219214 -0.000279614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145882 RMS 0.000980543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054195 Magnitude of corrector gradient = 0.0072603523 Magnitude of analytic gradient = 0.0067933981 Magnitude of difference = 0.0018498897 Angle between gradients (degrees)= 14.6431 Pt 22 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003196 at pt 26 Maximum DWI gradient std dev = 0.167939088 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489093 -0.010654 -0.284564 2 1 0 1.938047 0.108940 -1.255393 3 6 0 1.553670 -1.174436 0.326983 4 6 0 0.740394 1.182612 0.252600 5 1 0 0.739823 1.171838 1.336371 6 1 0 1.217342 2.101466 -0.070090 7 1 0 1.104330 -1.333386 1.287972 8 1 0 2.055030 -2.018471 -0.109067 9 6 0 -1.489093 -0.010673 0.284564 10 1 0 -1.938049 0.108915 1.255393 11 6 0 -0.740410 1.182602 -0.252600 12 6 0 -1.553654 -1.174456 -0.326983 13 1 0 -1.104311 -1.333400 -1.287971 14 1 0 -2.055005 -2.018497 0.109066 15 1 0 -0.739839 1.171829 -1.336371 16 1 0 -1.217368 2.101450 0.070090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076276 0.000000 3 C 1.316264 2.073334 0.000000 4 C 1.507640 2.204810 2.494519 0.000000 5 H 2.141757 3.046758 2.680711 1.083825 0.000000 6 H 2.140303 2.427863 3.316974 1.084390 1.752245 7 H 2.090582 3.040410 1.072693 2.744938 2.532065 8 H 2.093421 2.419427 1.074195 3.479368 3.741274 9 C 3.032079 3.759131 3.257998 2.528945 2.733623 10 H 3.759131 4.618243 3.834193 3.054910 2.882249 11 C 2.528945 3.054910 3.339812 1.564611 2.171643 12 C 3.257998 3.834192 3.175395 3.339812 3.678571 13 H 3.079323 3.367098 3.114194 3.479456 4.069916 14 H 4.092311 4.725696 3.712473 4.252288 4.415380 15 H 2.733624 2.882249 3.678571 2.171643 3.054987 16 H 3.451333 3.960258 4.298381 2.170348 2.509630 6 7 8 9 10 6 H 0.000000 7 H 3.695309 0.000000 8 H 4.204416 1.823428 0.000000 9 C 3.451333 3.079325 4.092311 0.000000 10 H 3.960259 3.367100 4.725696 1.076276 0.000000 11 C 2.170348 3.479457 4.252288 1.507640 2.204810 12 C 4.298381 3.114196 3.712473 1.316264 2.073334 13 H 4.321066 3.393166 3.441013 2.090582 3.040410 14 H 5.264451 3.441016 4.115820 2.093422 2.419427 15 H 2.509631 4.069918 4.415380 2.141757 3.046758 16 H 2.438742 4.321066 5.264450 2.140303 2.427863 11 12 13 14 15 11 C 0.000000 12 C 2.494519 0.000000 13 H 2.744938 1.072693 0.000000 14 H 3.479368 1.074195 1.823428 0.000000 15 H 1.083825 2.680712 2.532065 3.741274 0.000000 16 H 1.084389 3.316975 3.695309 4.204417 1.752245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7634436 3.0979477 2.1291633 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8836117524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000018 0.000000 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686844170 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.001257481 0.000160154 0.000276146 2 1 0.000022767 0.000138784 -0.000034662 3 6 0.004999135 0.000504374 -0.000266023 4 6 -0.001085217 -0.001064740 0.000940445 5 1 -0.000053025 -0.000213983 0.000179721 6 1 0.000170787 0.000177269 0.000212970 7 1 0.000377946 -0.000093484 0.000189468 8 1 0.000270990 0.000391629 0.000058379 9 6 -0.001257565 0.000159731 -0.000276306 10 1 -0.000022827 0.000138810 0.000034698 11 6 0.001085421 -0.001064822 -0.000940608 12 6 -0.004998911 0.000504683 0.000266021 13 1 -0.000378121 -0.000093490 -0.000189317 14 1 -0.000270972 0.000391638 -0.000058378 15 1 0.000053062 -0.000213956 -0.000179610 16 1 -0.000170951 0.000177403 -0.000212945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999135 RMS 0.001133223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051250 Magnitude of corrector gradient = 0.0070874806 Magnitude of analytic gradient = 0.0078511981 Magnitude of difference = 0.0017544959 Angle between gradients (degrees)= 12.1551 Pt 22 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003006 at pt 56 Maximum DWI gradient std dev = 0.111630084 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489084 -0.010952 -0.284622 2 1 0 1.938250 0.108919 -1.255400 3 6 0 1.554180 -1.174372 0.326977 4 6 0 0.739565 1.182908 0.252568 5 1 0 0.740681 1.171688 1.336615 6 1 0 1.219146 2.101603 -0.069355 7 1 0 1.102864 -1.333723 1.287599 8 1 0 2.052255 -2.018716 -0.109854 9 6 0 -1.489084 -0.010972 0.284622 10 1 0 -1.938252 0.108894 1.255399 11 6 0 -0.739580 1.182899 -0.252568 12 6 0 -1.554164 -1.174392 -0.326977 13 1 0 -1.102846 -1.333738 -1.287599 14 1 0 -2.052228 -2.018742 0.109853 15 1 0 -0.740696 1.171679 -1.336614 16 1 0 -1.219173 2.101587 0.069355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076350 0.000000 3 C 1.315992 2.073225 0.000000 4 C 1.508527 2.205508 2.495176 0.000000 5 H 2.141764 3.046668 2.680512 1.084105 0.000000 6 H 2.140583 2.427880 3.316826 1.085188 1.752262 7 H 2.090638 3.040712 1.073254 2.745307 2.531929 8 H 2.092563 2.419112 1.073227 3.479209 3.740477 9 C 3.032082 3.759342 3.258335 2.528488 2.734452 10 H 3.759343 4.618591 3.834817 3.054486 2.883195 11 C 2.528488 3.054485 3.339750 1.563021 2.171820 12 C 3.258334 3.834815 3.176391 3.339750 3.679394 13 H 3.077958 3.366089 3.113204 3.478520 4.069674 14 H 4.089954 4.723851 3.710294 4.250299 4.414083 15 H 2.734451 2.883193 3.679395 2.171820 3.056245 16 H 3.452938 3.961695 4.299972 2.171220 2.512308 6 7 8 9 10 6 H 0.000000 7 H 3.695445 0.000000 8 H 4.203895 1.823028 0.000000 9 C 3.452938 3.077959 4.089954 0.000000 10 H 3.961695 3.366091 4.723853 1.076350 0.000000 11 C 2.171219 3.478520 4.250299 1.508527 2.205508 12 C 4.299972 3.113204 3.710294 1.315992 2.073225 13 H 4.321727 3.390693 3.436704 2.090638 3.040712 14 H 5.264147 3.436705 4.110359 2.092562 2.419111 15 H 2.512306 4.069675 4.414083 2.141764 3.046668 16 H 2.442261 4.321728 5.264148 2.140583 2.427880 11 12 13 14 15 11 C 0.000000 12 C 2.495176 0.000000 13 H 2.745307 1.073253 0.000000 14 H 3.479209 1.073227 1.823028 0.000000 15 H 1.084105 2.680512 2.531929 3.740477 0.000000 16 H 1.085188 3.316826 3.695445 4.203895 1.752262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7626310 3.0981136 2.1290882 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8797752222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000020 0.000000 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686844123 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.001158163 0.000712481 0.000177165 2 1 -0.000032234 0.000126836 -0.000008030 3 6 0.004056183 0.000602328 0.000352192 4 6 0.000150923 -0.000928300 0.001057964 5 1 -0.000258543 -0.000211666 0.000004750 6 1 -0.000262952 -0.000197548 0.000276024 7 1 0.000662709 -0.000003128 -0.000110124 8 1 0.000816129 -0.000100928 -0.000138912 9 6 -0.001158132 0.000712835 -0.000176956 10 1 0.000032272 0.000126838 0.000007992 11 6 -0.000151073 -0.000928211 -0.001057811 12 6 -0.004056373 0.000601951 -0.000352169 13 1 -0.000662564 -0.000003171 0.000109884 14 1 -0.000816135 -0.000100962 0.000138929 15 1 0.000258517 -0.000211692 -0.000004845 16 1 0.000263108 -0.000197664 -0.000276053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056373 RMS 0.000963591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046402 Magnitude of corrector gradient = 0.0072575797 Magnitude of analytic gradient = 0.0066759518 Magnitude of difference = 0.0016432200 Angle between gradients (degrees)= 12.6761 Pt 22 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003353 at pt 26 Maximum DWI gradient std dev = 0.166541562 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489104 -0.010664 -0.284562 2 1 0 1.937979 0.108923 -1.255427 3 6 0 1.553619 -1.174414 0.326970 4 6 0 0.740223 1.182600 0.252539 5 1 0 0.739809 1.171826 1.336358 6 1 0 1.217272 2.101461 -0.070107 7 1 0 1.104577 -1.333344 1.287995 8 1 0 2.055144 -2.018455 -0.109049 9 6 0 -1.489104 -0.010683 0.284562 10 1 0 -1.937981 0.108898 1.255426 11 6 0 -0.740238 1.182591 -0.252539 12 6 0 -1.553603 -1.174434 -0.326970 13 1 0 -1.104557 -1.333359 -1.287994 14 1 0 -2.055119 -2.018482 0.109048 15 1 0 -0.739825 1.171817 -1.336358 16 1 0 -1.217299 2.101446 0.070107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076275 0.000000 3 C 1.316224 2.073323 0.000000 4 C 1.507707 2.204850 2.494527 0.000000 5 H 2.141754 3.046756 2.680670 1.083873 0.000000 6 H 2.140317 2.427882 3.316950 1.084427 1.752238 7 H 2.090521 3.040343 1.072598 2.744977 2.532049 8 H 2.093426 2.419432 1.074265 3.479442 3.741283 9 C 3.032099 3.759091 3.257948 2.528804 2.733616 10 H 3.759092 4.618165 3.834083 3.054733 2.882174 11 C 2.528804 3.054733 3.339623 1.564248 2.171463 12 C 3.257948 3.834082 3.175290 3.339623 3.678497 13 H 3.079525 3.367234 3.114365 3.479441 4.069996 14 H 4.092404 4.725725 3.712537 4.252229 4.415425 15 H 2.733617 2.882174 3.678498 2.171464 3.054952 16 H 3.451292 3.960172 4.298281 2.170127 2.509553 6 7 8 9 10 6 H 0.000000 7 H 3.695271 0.000000 8 H 4.204433 1.823372 0.000000 9 C 3.451292 3.079527 4.092404 0.000000 10 H 3.960173 3.367237 4.725725 1.076275 0.000000 11 C 2.170128 3.479442 4.252229 1.507707 2.204850 12 C 4.298281 3.114368 3.712536 1.316225 2.073323 13 H 4.321126 3.393522 3.441363 2.090521 3.040344 14 H 5.264463 3.441367 4.116046 2.093426 2.419432 15 H 2.509554 4.069998 4.415425 2.141754 3.046756 16 H 2.438606 4.321127 5.264462 2.140317 2.427882 11 12 13 14 15 11 C 0.000000 12 C 2.494528 0.000000 13 H 2.744977 1.072598 0.000000 14 H 3.479442 1.074265 1.823373 0.000000 15 H 1.083873 2.680670 2.532049 3.741283 0.000000 16 H 1.084427 3.316950 3.695272 4.204433 1.752238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7635750 3.0981139 2.1292580 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8881758092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000022 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686844169 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.001205359 0.000211115 0.000246016 2 1 0.000026833 0.000137605 -0.000033132 3 6 0.005103491 0.000437876 -0.000310603 4 6 -0.000908120 -0.001060464 0.001012389 5 1 -0.000062289 -0.000212047 0.000152420 6 1 0.000158570 0.000160350 0.000216710 7 1 0.000328699 -0.000102050 0.000244540 8 1 0.000240208 0.000427622 0.000072896 9 6 -0.001205425 0.000210915 -0.000246036 10 1 -0.000026903 0.000137657 0.000033165 11 6 0.000908308 -0.001060546 -0.001012509 12 6 -0.005103153 0.000437892 0.000310251 13 1 -0.000329013 -0.000102030 -0.000244161 14 1 -0.000240163 0.000427660 -0.000072920 15 1 0.000062316 -0.000212025 -0.000152337 16 1 -0.000158717 0.000160469 -0.000216687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005103491 RMS 0.001145270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049623 Magnitude of corrector gradient = 0.0070721439 Magnitude of analytic gradient = 0.0079346619 Magnitude of difference = 0.0016669979 Angle between gradients (degrees)= 10.9274 Pt 22 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002857 at pt 28 Maximum DWI gradient std dev = 0.118898936 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489067 -0.010947 -0.284623 2 1 0 1.938256 0.108895 -1.255399 3 6 0 1.554236 -1.174389 0.326999 4 6 0 0.739722 1.182921 0.252624 5 1 0 0.740713 1.171713 1.336630 6 1 0 1.219227 2.101609 -0.069346 7 1 0 1.102686 -1.333722 1.287639 8 1 0 2.052062 -2.018762 -0.109892 9 6 0 -1.489067 -0.010966 0.284622 10 1 0 -1.938258 0.108871 1.255398 11 6 0 -0.739737 1.182911 -0.252624 12 6 0 -1.554221 -1.174409 -0.326999 13 1 0 -1.102669 -1.333737 -1.287638 14 1 0 -2.052036 -2.018788 0.109892 15 1 0 -0.740728 1.171704 -1.336630 16 1 0 -1.219255 2.101593 0.069346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076355 0.000000 3 C 1.316027 2.073228 0.000000 4 C 1.508467 2.205481 2.495171 0.000000 5 H 2.141769 3.046687 2.680554 1.084064 0.000000 6 H 2.140572 2.427886 3.316848 1.085163 1.752270 7 H 2.090701 3.040783 1.073365 2.745267 2.531922 8 H 2.092562 2.419104 1.073159 3.479142 3.740480 9 C 3.032048 3.759331 3.258380 2.528614 2.734478 10 H 3.759332 4.618599 3.834866 3.054622 2.883249 11 C 2.528614 3.054621 3.339931 1.563353 2.172000 12 C 3.258380 3.834865 3.176511 3.339931 3.679494 13 H 3.077808 3.365924 3.113132 3.478559 4.069658 14 H 4.089801 4.723715 3.710168 4.250320 4.414027 15 H 2.734477 2.883247 3.679494 2.172000 3.056303 16 H 3.452988 3.961776 4.300082 2.171437 2.512402 6 7 8 9 10 6 H 0.000000 7 H 3.695469 0.000000 8 H 4.203893 1.823098 0.000000 9 C 3.452988 3.077809 4.089802 0.000000 10 H 3.961776 3.365926 4.723716 1.076355 0.000000 11 C 2.171437 3.478560 4.250321 1.508467 2.205481 12 C 4.300081 3.113132 3.710167 1.316026 2.073228 13 H 4.321694 3.390522 3.436374 2.090700 3.040782 14 H 5.264120 3.436375 4.109978 2.092562 2.419104 15 H 2.512401 4.069659 4.414027 2.141770 3.046687 16 H 2.442424 4.321694 5.264121 2.140572 2.427886 11 12 13 14 15 11 C 0.000000 12 C 2.495171 0.000000 13 H 2.745267 1.073364 0.000000 14 H 3.479142 1.073159 1.823097 0.000000 15 H 1.084064 2.680554 2.531923 3.740480 0.000000 16 H 1.085163 3.316848 3.695469 4.203893 1.752270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7624826 3.0979606 2.1290057 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8752959100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686843939 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.001206326 0.000664697 0.000198900 2 1 -0.000038255 0.000129593 -0.000007591 3 6 0.003945846 0.000662657 0.000410964 4 6 -0.000003430 -0.000926102 0.000990806 5 1 -0.000252363 -0.000214389 0.000027607 6 1 -0.000256438 -0.000186950 0.000273677 7 1 0.000715311 0.000005325 -0.000175770 8 1 0.000849467 -0.000134761 -0.000151624 9 6 -0.001206313 0.000664862 -0.000198809 10 1 0.000038297 0.000129576 0.000007558 11 6 0.000003302 -0.000926018 -0.000990693 12 6 -0.003946106 0.000662521 -0.000410679 13 1 -0.000715071 0.000005264 0.000175370 14 1 -0.000849492 -0.000134816 0.000151659 15 1 0.000252346 -0.000214410 -0.000027675 16 1 0.000256575 -0.000187048 -0.000273702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946106 RMS 0.000947891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049408 Magnitude of corrector gradient = 0.0072700692 Magnitude of analytic gradient = 0.0065671780 Magnitude of difference = 0.0016512547 Angle between gradients (degrees)= 12.4142 Pt 22 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003453 at pt 26 Maximum DWI gradient std dev = 0.166946167 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489115 -0.010667 -0.284559 2 1 0 1.937929 0.108923 -1.255449 3 6 0 1.553546 -1.174395 0.326952 4 6 0 0.740075 1.182582 0.252480 5 1 0 0.739761 1.171808 1.336338 6 1 0 1.217158 2.101455 -0.070133 7 1 0 1.104852 -1.333312 1.288006 8 1 0 2.055353 -2.018418 -0.109009 9 6 0 -1.489115 -0.010686 0.284559 10 1 0 -1.937931 0.108898 1.255448 11 6 0 -0.740090 1.182572 -0.252480 12 6 0 -1.553531 -1.174415 -0.326952 13 1 0 -1.104831 -1.333327 -1.288005 14 1 0 -2.055327 -2.018445 0.109008 15 1 0 -0.739776 1.171799 -1.336338 16 1 0 -1.217185 2.101439 0.070133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076272 0.000000 3 C 1.316191 2.073318 0.000000 4 C 1.507752 2.204869 2.494518 0.000000 5 H 2.141749 3.046751 2.680629 1.083912 0.000000 6 H 2.140327 2.427894 3.316930 1.084442 1.752231 7 H 2.090457 3.040267 1.072477 2.745013 2.532045 8 H 2.093444 2.419441 1.074359 3.479516 3.741303 9 C 3.032120 3.759064 3.257883 2.528677 2.733572 10 H 3.759064 4.618105 3.833975 3.054580 2.882075 11 C 2.528677 3.054579 3.339432 1.563929 2.171271 12 C 3.257883 3.833974 3.175140 3.339431 3.678380 13 H 3.079755 3.367423 3.114533 3.479450 4.070061 14 H 4.092571 4.725837 3.712666 4.252226 4.415492 15 H 2.733573 2.882074 3.678381 2.171271 3.054870 16 H 3.451211 3.960054 4.298138 2.169888 2.509407 6 7 8 9 10 6 H 0.000000 7 H 3.695237 0.000000 8 H 4.204454 1.823314 0.000000 9 C 3.451211 3.079758 4.092571 0.000000 10 H 3.960055 3.367426 4.725837 1.076272 0.000000 11 C 2.169888 3.479451 4.252226 1.507752 2.204869 12 C 4.298138 3.114536 3.712665 1.316191 2.073318 13 H 4.321177 3.393897 3.441823 2.090457 3.040267 14 H 5.264487 3.441827 4.116457 2.093444 2.419441 15 H 2.509408 4.070063 4.415492 2.141749 3.046751 16 H 2.438380 4.321178 5.264486 2.140327 2.427893 11 12 13 14 15 11 C 0.000000 12 C 2.494518 0.000000 13 H 2.745013 1.072478 0.000000 14 H 3.479516 1.074359 1.823315 0.000000 15 H 1.083912 2.680630 2.532045 3.741304 0.000000 16 H 1.084442 3.316930 3.695237 4.204454 1.752231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7637323 3.0982855 2.1293563 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8930138716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686843632 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.001155650 0.000252056 0.000219647 2 1 0.000032261 0.000135485 -0.000032398 3 6 0.005238550 0.000368744 -0.000377607 4 6 -0.000766663 -0.001062133 0.001081835 5 1 -0.000064814 -0.000209607 0.000131151 6 1 0.000158235 0.000154048 0.000218403 7 1 0.000267939 -0.000112957 0.000314103 8 1 0.000194639 0.000474377 0.000091369 9 6 -0.001155699 0.000252024 -0.000219568 10 1 -0.000032334 0.000135551 0.000032425 11 6 0.000766828 -0.001062207 -0.001081917 12 6 -0.005238167 0.000368555 0.000377053 13 1 -0.000268318 -0.000112923 -0.000313612 14 1 -0.000194580 0.000474431 -0.000091406 15 1 0.000064833 -0.000209591 -0.000131094 16 1 -0.000158359 0.000154148 -0.000218384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238550 RMS 0.001167071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000059081 Magnitude of corrector gradient = 0.0070617198 Magnitude of analytic gradient = 0.0080857037 Magnitude of difference = 0.0017928969 Angle between gradients (degrees)= 11.1769 Pt 22 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002629 at pt 37 Maximum DWI gradient std dev = 0.125353563 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489047 -0.010948 -0.284626 2 1 0 1.938279 0.108881 -1.255389 3 6 0 1.554301 -1.174407 0.327019 4 6 0 0.739857 1.182943 0.252680 5 1 0 0.740767 1.171726 1.336653 6 1 0 1.219356 2.101621 -0.069309 7 1 0 1.102450 -1.333744 1.287657 8 1 0 2.051825 -2.018804 -0.109945 9 6 0 -1.489047 -0.010967 0.284626 10 1 0 -1.938281 0.108856 1.255389 11 6 0 -0.739873 1.182934 -0.252680 12 6 0 -1.554285 -1.174428 -0.327019 13 1 0 -1.102432 -1.333758 -1.287656 14 1 0 -2.051798 -2.018830 0.109945 15 1 0 -0.740782 1.171717 -1.336653 16 1 0 -1.219384 2.101606 0.069309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076360 0.000000 3 C 1.316057 2.073231 0.000000 4 C 1.508429 2.205470 2.495185 0.000000 5 H 2.141772 3.046696 2.680586 1.084032 0.000000 6 H 2.140571 2.427890 3.316870 1.085157 1.752279 7 H 2.090770 3.040865 1.073490 2.745244 2.531915 8 H 2.092538 2.419086 1.073067 3.479072 3.740455 9 C 3.032011 3.759331 3.258428 2.528726 2.734519 10 H 3.759332 4.618628 3.834940 3.054753 2.883331 11 C 2.528726 3.054752 3.340111 1.563646 2.172187 12 C 3.258428 3.834939 3.176645 3.340111 3.679607 13 H 3.077606 3.365735 3.113005 3.478570 4.069623 14 H 4.089604 4.723559 3.710003 4.250302 4.413942 15 H 2.734519 2.883330 3.679608 2.172187 3.056395 16 H 3.453078 3.961895 4.300233 2.171679 2.512574 6 7 8 9 10 6 H 0.000000 7 H 3.695505 0.000000 8 H 4.203874 1.823160 0.000000 9 C 3.453078 3.077607 4.089605 0.000000 10 H 3.961895 3.365736 4.723560 1.076360 0.000000 11 C 2.171679 3.478571 4.250303 1.508429 2.205470 12 C 4.300232 3.113005 3.710003 1.316057 2.073231 13 H 4.321678 3.390242 3.435932 2.090769 3.040865 14 H 5.264096 3.435932 4.109510 2.092538 2.419086 15 H 2.512573 4.069624 4.413943 2.141772 3.046696 16 H 2.442676 4.321679 5.264097 2.140571 2.427890 11 12 13 14 15 11 C 0.000000 12 C 2.495185 0.000000 13 H 2.745244 1.073490 0.000000 14 H 3.479072 1.073067 1.823159 0.000000 15 H 1.084032 2.680586 2.531916 3.740455 0.000000 16 H 1.085157 3.316870 3.695505 4.203874 1.752279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7623062 3.0978203 2.1289222 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8706880406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686843290 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 0.001252856 0.000629070 0.000221463 2 1 -0.000044886 0.000131591 -0.000007255 3 6 0.003813410 0.000728560 0.000482670 4 6 -0.000128346 -0.000922410 0.000927975 5 1 -0.000251748 -0.000216398 0.000045044 6 1 -0.000260290 -0.000185359 0.000272351 7 1 0.000775455 0.000016484 -0.000248851 8 1 0.000894878 -0.000181473 -0.000169387 9 6 -0.001252860 0.000629101 -0.000221449 10 1 0.000044926 0.000131565 0.000007229 11 6 0.000128245 -0.000922337 -0.000927896 12 6 -0.003813686 0.000728580 -0.000482253 13 1 -0.000775184 0.000016416 0.000248389 14 1 -0.000894911 -0.000181538 0.000169431 15 1 0.000251738 -0.000216414 -0.000045089 16 1 0.000260403 -0.000185437 -0.000272372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813686 RMS 0.000932807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000062318 Magnitude of corrector gradient = 0.0072964984 Magnitude of analytic gradient = 0.0064626788 Magnitude of difference = 0.0018432061 Angle between gradients (degrees)= 13.7485 Pt 22 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 25 Maximum DWI gradient std dev = 0.169566606 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489126 -0.010664 -0.284556 2 1 0 1.937884 0.108932 -1.255465 3 6 0 1.553451 -1.174378 0.326929 4 6 0 0.739940 1.182558 0.252420 5 1 0 0.739681 1.171785 1.336311 6 1 0 1.217001 2.101447 -0.070168 7 1 0 1.105169 -1.333281 1.288017 8 1 0 2.055649 -2.018364 -0.108948 9 6 0 -1.489126 -0.010683 0.284555 10 1 0 -1.937887 0.108907 1.255464 11 6 0 -0.739956 1.182548 -0.252420 12 6 0 -1.553436 -1.174398 -0.326929 13 1 0 -1.105148 -1.333296 -1.288016 14 1 0 -2.055623 -2.018391 0.108948 15 1 0 -0.739697 1.171776 -1.336311 16 1 0 -1.217027 2.101431 0.070169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076268 0.000000 3 C 1.316162 2.073317 0.000000 4 C 1.507779 2.204871 2.494493 0.000000 5 H 2.141742 3.046744 2.680588 1.083945 0.000000 6 H 2.140333 2.427903 3.316913 1.084438 1.752223 7 H 2.090388 3.040180 1.072332 2.745050 2.532049 8 H 2.093477 2.419454 1.074479 3.479594 3.741336 9 C 3.032140 3.759038 3.257799 2.528555 2.733496 10 H 3.759039 4.618048 3.833854 3.054436 2.881947 11 C 2.528555 3.054436 3.339230 1.563635 2.171061 12 C 3.257799 3.833853 3.174945 3.339230 3.678223 13 H 3.080024 3.367659 3.114715 3.479484 4.070125 14 H 4.092806 4.726016 3.712855 4.252273 4.415582 15 H 2.733496 2.881946 3.678224 2.171061 3.054744 16 H 3.451092 3.959902 4.297953 2.169623 2.509196 6 7 8 9 10 6 H 0.000000 7 H 3.695203 0.000000 8 H 4.204483 1.823256 0.000000 9 C 3.451093 3.080027 4.092805 0.000000 10 H 3.959903 3.367663 4.726016 1.076268 0.000000 11 C 2.169624 3.479486 4.252273 1.507779 2.204871 12 C 4.297953 3.114718 3.712854 1.316162 2.073317 13 H 4.321225 3.394325 3.442405 2.090389 3.040180 14 H 5.264524 3.442409 4.117042 2.093477 2.419454 15 H 2.509197 4.070127 4.415582 2.141742 3.046743 16 H 2.438070 4.321226 5.264523 2.140333 2.427903 11 12 13 14 15 11 C 0.000000 12 C 2.494493 0.000000 13 H 2.745049 1.072333 0.000000 14 H 3.479594 1.074479 1.823257 0.000000 15 H 1.083945 2.680589 2.532049 3.741336 0.000000 16 H 1.084438 3.316913 3.695204 4.204483 1.752223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7639148 3.0984707 2.1294632 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8982574531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000034 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686842512 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.001106009 0.000284838 0.000194992 2 1 0.000039069 0.000132795 -0.000032281 3 6 0.005406051 0.000293809 -0.000465448 4 6 -0.000650198 -0.001068551 0.001152358 5 1 -0.000061765 -0.000206691 0.000113868 6 1 0.000168037 0.000156499 0.000218322 7 1 0.000195430 -0.000126429 0.000397120 8 1 0.000133393 0.000533748 0.000114853 9 6 -0.001106044 0.000284923 -0.000194849 10 1 -0.000039139 0.000132866 0.000032302 11 6 0.000650337 -0.001068613 -0.001152408 12 6 -0.005405663 0.000293488 0.000464798 13 1 -0.000195826 -0.000126390 -0.000396593 14 1 -0.000133329 0.000533809 -0.000114896 15 1 0.000061777 -0.000206679 -0.000113833 16 1 -0.000168138 0.000156579 -0.000218308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406051 RMS 0.001198415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080179 Magnitude of corrector gradient = 0.0070560516 Magnitude of analytic gradient = 0.0083028651 Magnitude of difference = 0.0020935470 Angle between gradients (degrees)= 12.6147 Pt 22 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002312 at pt 55 Maximum DWI gradient std dev = 0.132053389 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489023 -0.010955 -0.284632 2 1 0 1.938312 0.108872 -1.255376 3 6 0 1.554373 -1.174427 0.327038 4 6 0 0.739979 1.182974 0.252737 5 1 0 0.740839 1.171729 1.336684 6 1 0 1.219527 2.101639 -0.069247 7 1 0 1.102167 -1.333783 1.287662 8 1 0 2.051540 -2.018844 -0.110013 9 6 0 -1.489023 -0.010975 0.284631 10 1 0 -1.938315 0.108847 1.255375 11 6 0 -0.739994 1.182965 -0.252737 12 6 0 -1.554357 -1.174447 -0.327038 13 1 0 -1.102149 -1.333797 -1.287662 14 1 0 -2.051514 -2.018870 0.110013 15 1 0 -0.740854 1.171720 -1.336684 16 1 0 -1.219554 2.101624 0.069248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076366 0.000000 3 C 1.316084 2.073234 0.000000 4 C 1.508410 2.205471 2.495215 0.000000 5 H 2.141772 3.046700 2.680610 1.084005 0.000000 6 H 2.140578 2.427895 3.316893 1.085166 1.752289 7 H 2.090846 3.040959 1.073631 2.745235 2.531907 8 H 2.092494 2.419060 1.072953 3.478997 3.740405 9 C 3.031967 3.759337 3.258478 2.528830 2.734573 10 H 3.759337 4.618669 3.835031 3.054879 2.883434 11 C 2.528830 3.054879 3.340293 1.563913 2.172383 12 C 3.258478 3.835030 3.176793 3.340292 3.679733 13 H 3.077362 3.365523 3.112838 3.478563 4.069577 14 H 4.089360 4.723376 3.709798 4.250248 4.413828 15 H 2.734572 2.883433 3.679734 2.172383 3.056518 16 H 3.453203 3.962046 4.300423 2.171947 2.512815 6 7 8 9 10 6 H 0.000000 7 H 3.695552 0.000000 8 H 4.203842 1.823215 0.000000 9 C 3.453203 3.077363 4.089361 0.000000 10 H 3.962046 3.365524 4.723377 1.076366 0.000000 11 C 2.171947 3.478564 4.250248 1.508410 2.205471 12 C 4.300422 3.112839 3.709797 1.316084 2.073234 13 H 4.321683 3.389882 3.435389 2.090846 3.040959 14 H 5.264071 3.435390 4.108949 2.092494 2.419060 15 H 2.512814 4.069578 4.413828 2.141772 3.046700 16 H 2.443010 4.321683 5.264071 2.140578 2.427895 11 12 13 14 15 11 C 0.000000 12 C 2.495215 0.000000 13 H 2.745235 1.073630 0.000000 14 H 3.478997 1.072953 1.823215 0.000000 15 H 1.084005 2.680611 2.531908 3.740405 0.000000 16 H 1.085166 3.316893 3.695552 4.203842 1.752289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7621009 3.0976894 2.1288373 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8658939776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000037 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686842163 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 0.001299007 0.000603315 0.000244665 2 1 -0.000052502 0.000132921 -0.000006734 3 6 0.003659758 0.000800590 0.000567498 4 6 -0.000231577 -0.000917395 0.000867412 5 1 -0.000255576 -0.000217844 0.000058514 6 1 -0.000272853 -0.000191296 0.000271855 7 1 0.000842939 0.000030182 -0.000330097 8 1 0.000951717 -0.000240412 -0.000191950 9 6 -0.001299023 0.000603263 -0.000244693 10 1 0.000052536 0.000132895 0.000006713 11 6 0.000231501 -0.000917334 -0.000867359 12 6 -0.003660016 0.000800695 -0.000567045 13 1 -0.000842676 0.000030112 0.000329640 14 1 -0.000951751 -0.000240479 0.000191996 15 1 0.000255572 -0.000217856 -0.000058542 16 1 0.000272943 -0.000191355 -0.000271873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660016 RMS 0.000918753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000085647 Magnitude of corrector gradient = 0.0073369183 Magnitude of analytic gradient = 0.0063653062 Magnitude of difference = 0.0021707456 Angle between gradients (degrees)= 16.3301 Pt 22 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003523 at pt 25 Maximum DWI gradient std dev = 0.174615800 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489135 -0.010655 -0.284551 2 1 0 1.937841 0.108948 -1.255477 3 6 0 1.553334 -1.174363 0.326903 4 6 0 0.739815 1.182528 0.252357 5 1 0 0.739575 1.171758 1.336277 6 1 0 1.216806 2.101438 -0.070210 7 1 0 1.105531 -1.333249 1.288030 8 1 0 2.056024 -2.018295 -0.108871 9 6 0 -1.489136 -0.010674 0.284550 10 1 0 -1.937843 0.108923 1.255476 11 6 0 -0.739830 1.182519 -0.252357 12 6 0 -1.553318 -1.174383 -0.326903 13 1 0 -1.105511 -1.333264 -1.288030 14 1 0 -2.055999 -2.018322 0.108870 15 1 0 -0.739590 1.171749 -1.336277 16 1 0 -1.216832 2.101422 0.070211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076261 0.000000 3 C 1.316135 2.073320 0.000000 4 C 1.507792 2.204859 2.494455 0.000000 5 H 2.141734 3.046735 2.680545 1.083974 0.000000 6 H 2.140337 2.427914 3.316899 1.084419 1.752216 7 H 2.090316 3.040082 1.072165 2.745088 2.532057 8 H 2.093525 2.419470 1.074625 3.479679 3.741381 9 C 3.032157 3.759011 3.257696 2.528436 2.733391 10 H 3.759011 4.617988 3.833717 3.054297 2.881790 11 C 2.528436 3.054297 3.339017 1.563357 2.170832 12 C 3.257696 3.833716 3.174704 3.339016 3.678029 13 H 3.080333 3.367940 3.114917 3.479544 4.070192 14 H 4.093102 4.726254 3.713097 4.252365 4.415696 15 H 2.733391 2.881790 3.678030 2.170832 3.054583 16 H 3.450940 3.959718 4.297729 2.169334 2.508930 6 7 8 9 10 6 H 0.000000 7 H 3.695169 0.000000 8 H 4.204519 1.823200 0.000000 9 C 3.450940 3.080336 4.093102 0.000000 10 H 3.959718 3.367944 4.726254 1.076261 0.000000 11 C 2.169335 3.479546 4.252364 1.507792 2.204859 12 C 4.297729 3.114920 3.713096 1.316135 2.073320 13 H 4.321274 3.394818 3.443107 2.090316 3.040083 14 H 5.264574 3.443111 4.117784 2.093525 2.419470 15 H 2.508930 4.070194 4.415696 2.141734 3.046735 16 H 2.437686 4.321276 5.264573 2.140337 2.427914 11 12 13 14 15 11 C 0.000000 12 C 2.494455 0.000000 13 H 2.745087 1.072166 0.000000 14 H 3.479679 1.074625 1.823201 0.000000 15 H 1.083974 2.680545 2.532057 3.741381 0.000000 16 H 1.084419 3.316899 3.695170 4.204520 1.752216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7641186 3.0986742 2.1295807 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9039419863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000041 0.000000 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686840712 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.001055260 0.000311431 0.000171099 2 1 0.000047143 0.000129610 -0.000032686 3 6 0.005605157 0.000212016 -0.000572512 4 6 -0.000552073 -0.001079087 0.001225747 5 1 -0.000054129 -0.000203259 0.000099194 6 1 0.000186340 0.000166138 0.000216654 7 1 0.000111531 -0.000142402 0.000492697 8 1 0.000057040 0.000605576 0.000143446 9 6 -0.001055285 0.000311585 -0.000170922 10 1 -0.000047206 0.000129681 0.000032702 11 6 0.000552187 -0.001079137 -0.001225773 12 6 -0.005604792 0.000211626 0.000571844 13 1 -0.000111912 -0.000142363 -0.000492184 14 1 -0.000056977 0.000605637 -0.000143490 15 1 0.000054136 -0.000203252 -0.000099174 16 1 -0.000186420 0.000166200 -0.000216643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605157 RMS 0.001239103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000114577 Magnitude of corrector gradient = 0.0070564081 Magnitude of analytic gradient = 0.0085847553 Magnitude of difference = 0.0025218421 Angle between gradients (degrees)= 14.8080 Pt 22 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001904 at pt 27 Maximum DWI gradient std dev = 0.139673072 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488996 -0.010967 -0.284639 2 1 0 1.938353 0.108867 -1.255359 3 6 0 1.554449 -1.174448 0.327056 4 6 0 0.740089 1.183012 0.252795 5 1 0 0.740922 1.171723 1.336720 6 1 0 1.219731 2.101663 -0.069165 7 1 0 1.101851 -1.333836 1.287661 8 1 0 2.051217 -2.018881 -0.110094 9 6 0 -1.488996 -0.010987 0.284639 10 1 0 -1.938355 0.108843 1.255358 11 6 0 -0.740105 1.183003 -0.252795 12 6 0 -1.554433 -1.174468 -0.327056 13 1 0 -1.101834 -1.333851 -1.287660 14 1 0 -2.051191 -2.018907 0.110094 15 1 0 -0.740937 1.171714 -1.336720 16 1 0 -1.219758 2.101647 0.069166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076373 0.000000 3 C 1.316109 2.073238 0.000000 4 C 1.508405 2.205482 2.495259 0.000000 5 H 2.141769 3.046699 2.680628 1.083984 0.000000 6 H 2.140593 2.427901 3.316916 1.085188 1.752301 7 H 2.090930 3.041065 1.073783 2.745241 2.531897 8 H 2.092432 2.419025 1.072821 3.478917 3.740333 9 C 3.031916 3.759345 3.258527 2.528926 2.734632 10 H 3.759346 4.618719 3.835135 3.055002 2.883550 11 C 2.528926 3.055002 3.340476 1.564160 2.172585 12 C 3.258526 3.835134 3.176950 3.340475 3.679867 13 H 3.077088 3.365295 3.112644 3.478546 4.069523 14 H 4.089078 4.723171 3.709558 4.250164 4.413686 15 H 2.734632 2.883550 3.679867 2.172585 3.056663 16 H 3.453356 3.962222 4.300643 2.172237 2.513110 6 7 8 9 10 6 H 0.000000 7 H 3.695609 0.000000 8 H 4.203798 1.823266 0.000000 9 C 3.453356 3.077089 4.089078 0.000000 10 H 3.962222 3.365297 4.723172 1.076373 0.000000 11 C 2.172236 3.478547 4.250164 1.508405 2.205482 12 C 4.300643 3.112644 3.709558 1.316109 2.073238 13 H 4.321706 3.389470 3.434772 2.090930 3.041065 14 H 5.264044 3.434772 4.108313 2.092432 2.419025 15 H 2.513109 4.069524 4.413686 2.141769 3.046699 16 H 2.443408 4.321707 5.264044 2.140593 2.427901 11 12 13 14 15 11 C 0.000000 12 C 2.495259 0.000000 13 H 2.745241 1.073783 0.000000 14 H 3.478917 1.072821 1.823265 0.000000 15 H 1.083984 2.680628 2.531898 3.740334 0.000000 16 H 1.085188 3.316916 3.695609 4.203798 1.752301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7618710 3.0975689 2.1287526 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8609712416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000045 0.000000 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686840548 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.001344954 0.000585552 0.000268368 2 1 -0.000061059 0.000133622 -0.000005943 3 6 0.003489551 0.000877906 0.000663266 4 6 -0.000317844 -0.000911585 0.000808898 5 1 -0.000262743 -0.000218741 0.000068964 6 1 -0.000292246 -0.000203194 0.000271961 7 1 0.000916159 0.000046014 -0.000418354 8 1 0.001017655 -0.000309519 -0.000218503 9 6 -0.001344979 0.000585462 -0.000268411 10 1 0.000061087 0.000133601 0.000005927 11 6 0.000317791 -0.000911537 -0.000808863 12 6 -0.003489770 0.000878040 -0.000662846 13 1 -0.000915931 0.000045947 0.000417945 14 1 -0.001017683 -0.000309582 0.000218545 15 1 0.000262742 -0.000218750 -0.000068980 16 1 0.000292316 -0.000203237 -0.000271975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489770 RMS 0.000906861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000120090 Magnitude of corrector gradient = 0.0073913935 Magnitude of analytic gradient = 0.0062829150 Magnitude of difference = 0.0025863141 Angle between gradients (degrees)= 19.7441 Pt 22 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003495 at pt 24 Maximum DWI gradient std dev = 0.182009880 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489143 -0.010643 -0.284545 2 1 0 1.937797 0.108967 -1.255486 3 6 0 1.553197 -1.174349 0.326874 4 6 0 0.739697 1.182496 0.252292 5 1 0 0.739448 1.171725 1.336240 6 1 0 1.216584 2.101429 -0.070255 7 1 0 1.105931 -1.333218 1.288048 8 1 0 2.056462 -2.018214 -0.108780 9 6 0 -1.489143 -0.010662 0.284545 10 1 0 -1.937799 0.108942 1.255485 11 6 0 -0.739712 1.182487 -0.252292 12 6 0 -1.553182 -1.174369 -0.326874 13 1 0 -1.105910 -1.333232 -1.288047 14 1 0 -2.056437 -2.018241 0.108780 15 1 0 -0.739463 1.171716 -1.336240 16 1 0 -1.216611 2.101413 0.070255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076254 0.000000 3 C 1.316111 2.073326 0.000000 4 C 1.507794 2.204836 2.494406 0.000000 5 H 2.141723 3.046725 2.680498 1.084001 0.000000 6 H 2.140340 2.427926 3.316887 1.084387 1.752209 7 H 2.090240 3.039977 1.071980 2.745129 2.532068 8 H 2.093583 2.419487 1.074793 3.479769 3.741433 9 C 3.032169 3.758979 3.257575 2.528318 2.733261 10 H 3.758980 4.617924 3.833564 3.054161 2.881611 11 C 2.528318 3.054160 3.338793 1.563092 2.170591 12 C 3.257574 3.833563 3.174425 3.338793 3.677805 13 H 3.080675 3.368257 3.115135 3.479627 4.070263 14 H 4.093445 4.726535 3.713378 4.252491 4.415825 15 H 2.733261 2.881610 3.677806 2.170591 3.054394 16 H 3.450764 3.959510 4.297477 2.169029 2.508626 6 7 8 9 10 6 H 0.000000 7 H 3.695136 0.000000 8 H 4.204562 1.823145 0.000000 9 C 3.450764 3.080678 4.093445 0.000000 10 H 3.959511 3.368260 4.726536 1.076254 0.000000 11 C 2.169030 3.479628 4.252490 1.507794 2.204836 12 C 4.297477 3.115138 3.713377 1.316111 2.073325 13 H 4.321331 3.395365 3.443903 2.090240 3.039977 14 H 5.264637 3.443907 4.118649 2.093583 2.419487 15 H 2.508626 4.070265 4.415825 2.141723 3.046725 16 H 2.437249 4.321332 5.264636 2.140340 2.427926 11 12 13 14 15 11 C 0.000000 12 C 2.494406 0.000000 13 H 2.745128 1.071981 0.000000 14 H 3.479769 1.074793 1.823146 0.000000 15 H 1.084001 2.680498 2.532069 3.741433 0.000000 16 H 1.084387 3.316887 3.695136 4.204562 1.752209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7643352 3.0988951 2.1297075 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9099568634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686838160 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.001003651 0.000333705 0.000147814 2 1 0.000056122 0.000125943 -0.000033506 3 6 0.005829744 0.000124698 -0.000694883 4 6 -0.000468560 -0.001093119 0.001301697 5 1 -0.000043037 -0.000199306 0.000086282 6 1 0.000211008 0.000181224 0.000213600 7 1 0.000018524 -0.000160362 0.000598123 8 1 -0.000031496 0.000687244 0.000176212 9 6 -0.001003670 0.000333889 -0.000147626 10 1 -0.000056179 0.000126008 0.000033518 11 6 0.000468653 -0.001093158 -0.001301708 12 6 -0.005829415 0.000124288 0.000694252 13 1 -0.000018870 -0.000160326 -0.000597657 14 1 0.000031554 0.000687302 -0.000176253 15 1 0.000043042 -0.000199301 -0.000086272 16 1 -0.000211070 0.000181271 -0.000213592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005829744 RMS 0.001287950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000163525 Magnitude of corrector gradient = 0.0070645798 Magnitude of analytic gradient = 0.0089231806 Magnitude of difference = 0.0030329490 Angle between gradients (degrees)= 17.3622 Pt 22 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001416 at pt 34 Maximum DWI gradient std dev = 0.148433484 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488965 -0.010983 -0.284648 2 1 0 1.938397 0.108867 -1.255340 3 6 0 1.554525 -1.174470 0.327072 4 6 0 0.740188 1.183055 0.252853 5 1 0 0.741011 1.171708 1.336759 6 1 0 1.219954 2.101690 -0.069068 7 1 0 1.101522 -1.333900 1.287656 8 1 0 2.050878 -2.018911 -0.110182 9 6 0 -1.488965 -0.011002 0.284648 10 1 0 -1.938400 0.108842 1.255339 11 6 0 -0.740204 1.183046 -0.252853 12 6 0 -1.554509 -1.174490 -0.327072 13 1 0 -1.101504 -1.333915 -1.287655 14 1 0 -2.050852 -2.018938 0.110182 15 1 0 -0.741026 1.171699 -1.336759 16 1 0 -1.219981 2.101674 0.069068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076380 0.000000 3 C 1.316132 2.073243 0.000000 4 C 1.508410 2.205500 2.495311 0.000000 5 H 2.141765 3.046694 2.680639 1.083966 0.000000 6 H 2.140614 2.427910 3.316940 1.085218 1.752314 7 H 2.091020 3.041178 1.073942 2.745259 2.531887 8 H 2.092358 2.418983 1.072678 3.478835 3.740246 9 C 3.031859 3.759354 3.258572 2.529013 2.734690 10 H 3.759355 4.618773 3.835243 3.055118 2.883670 11 C 2.529013 3.055118 3.340655 1.564384 2.172784 12 C 3.258571 3.835242 3.177105 3.340654 3.679999 13 H 3.076801 3.365065 3.112436 3.478525 4.069466 14 H 4.088775 4.722956 3.709300 4.250061 4.413526 15 H 2.734690 2.883669 3.679999 2.172784 3.056818 16 H 3.453524 3.962410 4.300880 2.172534 2.513437 6 7 8 9 10 6 H 0.000000 7 H 3.695674 0.000000 8 H 4.203746 1.823312 0.000000 9 C 3.453524 3.076801 4.088775 0.000000 10 H 3.962411 3.365067 4.722957 1.076380 0.000000 11 C 2.172533 3.478525 4.250061 1.508410 2.205500 12 C 4.300880 3.112436 3.709300 1.316132 2.073243 13 H 4.321748 3.389034 3.434120 2.091019 3.041177 14 H 5.264017 3.434120 4.107645 2.092358 2.418983 15 H 2.513437 4.069467 4.413526 2.141765 3.046694 16 H 2.443842 4.321748 5.264017 2.140614 2.427910 11 12 13 14 15 11 C 0.000000 12 C 2.495311 0.000000 13 H 2.745259 1.073941 0.000000 14 H 3.478835 1.072678 1.823312 0.000000 15 H 1.083966 2.680639 2.531887 3.740247 0.000000 16 H 1.085218 3.316940 3.695674 4.203746 1.752314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7616269 3.0974624 2.1286715 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8561031230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000053 0.000000 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686838501 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.001389621 0.000574218 0.000292109 2 1 -0.000070145 0.000133707 -0.000004965 3 6 0.003312143 0.000957676 0.000764963 4 6 -0.000389690 -0.000905818 0.000753851 5 1 -0.000271976 -0.000219072 0.000076995 6 1 -0.000315948 -0.000219086 0.000272393 7 1 0.000991636 0.000063174 -0.000510010 8 1 0.001088377 -0.000384747 -0.000247481 9 6 -0.001389652 0.000574126 -0.000292144 10 1 0.000070166 0.000133694 0.000004952 11 6 0.000389654 -0.000905781 -0.000753825 12 6 -0.003312310 0.000957793 -0.000764624 13 1 -0.000991460 0.000063113 0.000509677 14 1 -0.001088397 -0.000384803 0.000247517 15 1 0.000271977 -0.000219078 -0.000077005 16 1 0.000316004 -0.000219116 -0.000272404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312310 RMS 0.000898458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000165123 Magnitude of corrector gradient = 0.0074584659 Magnitude of analytic gradient = 0.0062247011 Magnitude of difference = 0.0030459489 Angle between gradients (degrees)= 23.5840 Pt 22 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003434 at pt 24 Maximum DWI gradient std dev = 0.191205666 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489147 -0.010629 -0.284539 2 1 0 1.937754 0.108990 -1.255492 3 6 0 1.553049 -1.174337 0.326843 4 6 0 0.739588 1.182464 0.252230 5 1 0 0.739310 1.171687 1.336201 6 1 0 1.216355 2.101422 -0.070295 7 1 0 1.106346 -1.333188 1.288067 8 1 0 2.056931 -2.018126 -0.108685 9 6 0 -1.489148 -0.010648 0.284539 10 1 0 -1.937757 0.108965 1.255491 11 6 0 -0.739604 1.182454 -0.252229 12 6 0 -1.553034 -1.174357 -0.326843 13 1 0 -1.106326 -1.333203 -1.288066 14 1 0 -2.056906 -2.018153 0.108684 15 1 0 -0.739325 1.171678 -1.336201 16 1 0 -1.216382 2.101406 0.070296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076246 0.000000 3 C 1.316089 2.073333 0.000000 4 C 1.507790 2.204806 2.494353 0.000000 5 H 2.141711 3.046714 2.680449 1.084026 0.000000 6 H 2.140344 2.427940 3.316878 1.084349 1.752202 7 H 2.090165 3.039870 1.071788 2.745173 2.532080 8 H 2.093645 2.419503 1.074970 3.479860 3.741488 9 C 3.032176 3.758945 3.257441 2.528206 2.733117 10 H 3.758945 4.617859 3.833403 3.054032 2.881419 11 C 2.528206 3.054031 3.338570 1.562846 2.170349 12 C 3.257441 3.833402 3.174123 3.338570 3.677564 13 H 3.081030 3.368591 3.115356 3.479725 4.070334 14 H 4.093809 4.726841 3.713677 4.252638 4.415959 15 H 2.733117 2.881419 3.677565 2.170349 3.054193 16 H 3.450578 3.959294 4.297215 2.168726 2.508311 6 7 8 9 10 6 H 0.000000 7 H 3.695104 0.000000 8 H 4.204607 1.823093 0.000000 9 C 3.450578 3.081033 4.093809 0.000000 10 H 3.959295 3.368594 4.726841 1.076246 0.000000 11 C 2.168727 3.479727 4.252638 1.507790 2.204806 12 C 4.297215 3.115359 3.713676 1.316089 2.073333 13 H 4.321395 3.395935 3.444743 2.090166 3.039870 14 H 5.264709 3.444747 4.119576 2.093645 2.419503 15 H 2.508311 4.070336 4.415959 2.141711 3.046714 16 H 2.436796 4.321396 5.264709 2.140344 2.427939 11 12 13 14 15 11 C 0.000000 12 C 2.494353 0.000000 13 H 2.745173 1.071789 0.000000 14 H 3.479861 1.074970 1.823094 0.000000 15 H 1.084026 2.680449 2.532080 3.741488 0.000000 16 H 1.084349 3.316878 3.695105 4.204607 1.752202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7645500 3.0991255 2.1298379 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9160141479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000058 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686834916 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000952936 0.000353145 0.000125729 2 1 0.000065374 0.000121873 -0.000034619 3 6 0.006066595 0.000035954 -0.000825022 4 6 -0.000398164 -0.001109655 0.001377531 5 1 -0.000029955 -0.000194946 0.000074754 6 1 0.000239093 0.000199548 0.000209487 7 1 -0.000078551 -0.000179235 0.000707780 8 1 -0.000126312 0.000773346 0.000211045 9 6 -0.000952951 0.000353326 -0.000125550 10 1 -0.000065424 0.000121932 0.000034628 11 6 0.000398243 -0.001109685 -0.001377535 12 6 -0.006066311 0.000035563 0.000824464 13 1 0.000078251 -0.000179205 -0.000707383 14 1 0.000126362 0.000773398 -0.000211079 15 1 0.000029958 -0.000194944 -0.000074748 16 1 -0.000239142 0.000199584 -0.000209482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066595 RMS 0.001341995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000225902 Magnitude of corrector gradient = 0.0070815772 Magnitude of analytic gradient = 0.0092976113 Magnitude of difference = 0.0035796384 Angle between gradients (degrees)= 19.9510 Pt 22 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000900 at pt 48 Maximum DWI gradient std dev = 0.158000501 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l123.exe at Sun Dec 1 20:25:51 2013. Job cpu time: 0 days 0 hours 16 minutes 27.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1