Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2796. 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: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(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=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----- 3 IRC ----- 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 = Analytic at all predictor steps = Update at all corrector steps 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=4724523. Requested convergence on RMS density matrix=1.00D-08 within 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= 3.61D-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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028395 -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 231.7558190326 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.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=4724551. Requested convergence on RMS density matrix=1.00D-08 within 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 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=4701003. 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= 6.90D-02 1.22D-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= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032063 -0.003553991 -0.000399279 2 1 0.000036619 -0.000129380 0.000026579 3 6 0.012548229 0.001169026 0.002217771 4 6 -0.012711877 0.002392204 -0.001529804 5 1 0.000384646 0.000052981 -0.000266403 6 1 0.000005381 -0.000183357 0.000170740 7 1 -0.000490351 0.000173669 -0.000498396 8 1 0.000080588 0.000079007 -0.000004201 9 6 -0.000032181 -0.003553929 0.000399156 10 1 -0.000036520 -0.000129268 -0.000026395 11 6 0.012711624 0.002392422 0.001530219 12 6 -0.012548027 0.001168485 -0.002217897 13 1 0.000490374 0.000173687 0.000498396 14 1 -0.000080788 0.000079132 0.000004173 15 1 -0.000384538 0.000053038 0.000266316 16 1 -0.000005241 -0.000183727 -0.000170976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711877 RMS 0.003802517 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 = 0.000006122 at pt 1 Maximum DWI gradient std dev = 0.024212344 at pt 21 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # 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 -0.013482 -0.278040 2 1 0 1.806113 -0.005633 -1.279264 3 6 0 1.022665 -1.200006 0.263422 4 6 0 0.931374 1.213554 0.250104 5 1 0 0.841425 1.282589 1.321156 6 1 0 1.301345 2.123257 -0.193991 7 1 0 0.800876 -1.272933 1.310531 8 1 0 1.303154 -2.127773 -0.201712 9 6 0 -1.412554 -0.013500 0.278040 10 1 0 -1.806113 -0.005656 1.279264 11 6 0 -0.931390 1.213542 -0.250104 12 6 0 -1.022649 -1.200018 -0.263422 13 1 0 -0.800859 -1.272942 -1.310531 14 1 0 -1.303126 -2.127790 0.201711 15 1 0 -0.841442 1.282579 -1.321156 16 1 0 -1.301373 2.123241 0.193992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361261 2.102426 0.000000 4 C 1.419890 2.142557 2.415322 0.000000 5 H 2.136216 3.058157 2.704612 1.077038 0.000000 6 H 2.141282 2.442290 3.366150 1.077803 1.792741 7 H 2.117528 3.053456 1.072822 2.706317 2.555865 8 H 2.118495 2.432605 1.075070 3.392171 3.763362 9 C 2.879316 3.575622 2.708930 2.645835 2.801493 10 H 3.575622 4.426539 3.234253 3.168514 2.944620 11 C 2.645835 3.168514 3.147579 1.928756 2.369915 12 C 2.708929 3.234252 2.112078 3.147578 3.485541 13 H 2.747995 2.898853 2.409956 3.408647 4.019156 14 H 3.474965 4.045270 2.504775 4.019939 4.181261 15 H 2.801493 2.944621 3.485543 2.369915 3.132707 16 H 3.486230 4.044632 4.055852 2.411605 2.562963 6 7 8 9 10 6 H 0.000000 7 H 3.748088 0.000000 8 H 4.251038 1.808291 0.000000 9 C 3.486229 2.747996 3.474966 0.000000 10 H 4.044632 2.898855 4.045271 1.075825 0.000000 11 C 2.411605 3.408648 4.019940 1.419890 2.142557 12 C 4.055851 2.409956 2.504776 1.361261 2.102426 13 H 4.147300 3.071730 2.527269 2.117528 3.053456 14 H 5.001125 2.527269 2.637319 2.118495 2.432605 15 H 2.562963 4.019157 4.181262 2.136216 3.058157 16 H 2.631477 4.147301 5.001126 2.141282 2.442290 11 12 13 14 15 11 C 0.000000 12 C 2.415322 0.000000 13 H 2.706317 1.072822 0.000000 14 H 3.392171 1.075070 1.808291 0.000000 15 H 1.077038 2.704612 2.555866 3.763362 0.000000 16 H 1.077803 3.366150 3.748088 4.251038 1.792741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882896 4.0302397 2.4693558 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 231.7394024341 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000009 0.000000 Rot= 1.000000 0.000000 0.000049 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623973266 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4700961. 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= 6.68D-02 1.15D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010208 -0.005630131 -0.000703594 2 1 0.000161157 -0.000212590 0.000034017 3 6 0.022689566 0.001871713 0.003948162 4 6 -0.022909016 0.003819721 -0.003341814 5 1 0.000528784 0.000132445 -0.000220702 6 1 -0.000088963 -0.000252957 0.000251588 7 1 -0.000828457 0.000255802 -0.000673351 8 1 0.000354854 0.000016073 0.000005718 9 6 0.000010283 -0.005630162 0.000703589 10 1 -0.000161142 -0.000212594 -0.000034012 11 6 0.022909012 0.003819959 0.003341847 12 6 -0.022689636 0.001871397 -0.003948183 13 1 0.000828446 0.000255807 0.000673354 14 1 -0.000354872 0.000016047 -0.000005711 15 1 -0.000528775 0.000132433 0.000220685 16 1 0.000088966 -0.000252963 -0.000251593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022909016 RMS 0.006826936 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 = 0.000017041 at pt 18 Maximum DWI gradient std dev = 0.017246188 at pt 24 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412474 -0.019060 -0.278733 2 1 0 1.808575 -0.007783 -1.278869 3 6 0 1.045602 -1.198077 0.267117 4 6 0 0.908283 1.217225 0.246457 5 1 0 0.846694 1.284236 1.320874 6 1 0 1.300190 2.121726 -0.191639 7 1 0 0.790627 -1.270327 1.305950 8 1 0 1.309021 -2.128612 -0.201586 9 6 0 -1.412474 -0.019078 0.278733 10 1 0 -1.808575 -0.007806 1.278869 11 6 0 -0.908299 1.217214 -0.246457 12 6 0 -1.045586 -1.198091 -0.267117 13 1 0 -0.790610 -1.270336 -1.305950 14 1 0 -1.308993 -2.128629 0.201586 15 1 0 -0.846711 1.284226 -1.320874 16 1 0 -1.300217 2.121709 0.191639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350048 2.094994 0.000000 4 C 1.434725 2.153553 2.419291 0.000000 5 H 2.139494 3.058299 2.704043 1.078265 0.000000 6 H 2.145497 2.444449 3.361007 1.078722 1.787385 7 H 2.112720 3.051479 1.072104 2.706341 2.555222 8 H 2.113496 2.430640 1.074694 3.399407 3.765524 9 C 2.879428 3.577906 2.726227 2.629715 2.808652 10 H 3.577906 4.430102 3.253724 3.154028 2.953234 11 C 2.629716 3.154029 3.148829 1.882269 2.353937 12 C 2.726227 3.253723 2.158350 3.148828 3.502055 13 H 2.733944 2.889730 2.418974 3.388830 4.013329 14 H 3.476690 4.050798 2.532655 4.014109 4.188967 15 H 2.808652 2.953234 3.502056 2.353937 3.137906 16 H 3.487526 4.044962 4.065655 2.387168 2.566274 6 7 8 9 10 6 H 0.000000 7 H 3.742786 0.000000 8 H 4.250359 1.810539 0.000000 9 C 3.487526 2.733945 3.476691 0.000000 10 H 4.044962 2.889731 4.050799 1.075776 0.000000 11 C 2.387168 3.388831 4.014110 1.434725 2.153553 12 C 4.065654 2.418974 2.532655 1.350048 2.094994 13 H 4.137538 3.053250 2.522837 2.112720 3.051479 14 H 5.002797 2.522837 2.648876 2.113496 2.430640 15 H 2.566274 4.013330 4.188968 2.139494 3.058299 16 H 2.628501 4.137539 5.002798 2.145497 2.444449 11 12 13 14 15 11 C 0.000000 12 C 2.419291 0.000000 13 H 2.706341 1.072104 0.000000 14 H 3.399407 1.074694 1.810539 0.000000 15 H 1.078265 2.704044 2.555222 3.765524 0.000000 16 H 1.078722 3.361007 3.742786 4.250359 1.787385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849240 4.0262367 2.4664913 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 231.7171954442 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 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=4724465. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.628966494 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 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=4700885. 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= 6.41D-02 1.06D-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= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111681 -0.006005732 -0.001176524 2 1 0.000313210 -0.000201947 0.000058559 3 6 0.029239573 0.001580195 0.005338755 4 6 -0.029378306 0.004491084 -0.004755407 5 1 0.000354620 0.000148866 -0.000300187 6 1 -0.000288902 -0.000271808 0.000263397 7 1 -0.000919163 0.000292131 -0.000776637 8 1 0.000882141 -0.000032724 0.000125899 9 6 0.000111758 -0.006005756 0.001176527 10 1 -0.000313201 -0.000201953 -0.000058556 11 6 0.029378290 0.004491416 0.004755416 12 6 -0.029239640 0.001579778 -0.005338767 13 1 0.000919154 0.000292139 0.000776635 14 1 -0.000882145 -0.000032738 -0.000125898 15 1 -0.000354618 0.000148856 0.000300187 16 1 0.000288910 -0.000271808 -0.000263398 ------------------------------------------------------------------- Cartesian Forces: Max 0.029378306 RMS 0.008737429 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 = 0.000017498 at pt 28 Maximum DWI gradient std dev = 0.010872604 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94279 # 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 1.412313 -0.023530 -0.279680 2 1 0 1.812021 -0.009164 -1.278288 3 6 0 1.068726 -1.196918 0.271166 4 6 0 0.885210 1.220547 0.242490 5 1 0 0.848721 1.285546 1.319339 6 1 0 1.296921 2.120176 -0.189732 7 1 0 0.782174 -1.268024 1.301221 8 1 0 1.319425 -2.129425 -0.199976 9 6 0 -1.412313 -0.023548 0.279680 10 1 0 -1.812021 -0.009188 1.278288 11 6 0 -0.885226 1.220536 -0.242490 12 6 0 -1.068710 -1.196931 -0.271166 13 1 0 -0.782157 -1.268034 -1.301221 14 1 0 -1.319397 -2.129442 0.199975 15 1 0 -0.848738 1.285535 -1.319339 16 1 0 -1.296949 2.120159 0.189732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341016 2.089031 0.000000 4 C 1.448526 2.164240 2.424590 0.000000 5 H 2.142003 3.058086 2.703645 1.079426 0.000000 6 H 2.148693 2.446298 3.356726 1.079655 1.781793 7 H 2.108338 3.049455 1.071532 2.706384 2.554501 8 H 2.109449 2.429180 1.074428 3.406851 3.767215 9 C 2.879478 3.581033 2.744526 2.612999 2.811919 10 H 3.581033 4.435060 3.274707 3.140092 2.959319 11 C 2.612999 3.140092 3.150532 1.835659 2.334546 12 C 2.744525 3.274706 2.205167 3.150531 3.516950 13 H 2.721770 2.883581 2.429655 3.369894 4.005978 14 H 3.482410 4.060372 2.564723 4.010552 4.197124 15 H 2.811920 2.959319 3.516951 2.334546 3.137513 16 H 3.486524 4.044106 4.075052 2.360911 2.564467 6 7 8 9 10 6 H 0.000000 7 H 3.737353 0.000000 8 H 4.249673 1.812248 0.000000 9 C 3.486524 2.721771 3.482410 0.000000 10 H 4.044106 2.883582 4.060373 1.075728 0.000000 11 C 2.360911 3.369895 4.010553 1.448526 2.164240 12 C 4.075052 2.429656 2.564723 1.341016 2.089031 13 H 4.127704 3.036417 2.524160 2.108338 3.049455 14 H 5.005622 2.524160 2.668960 2.109449 2.429180 15 H 2.564467 4.005979 4.197125 2.142003 3.058086 16 H 2.621480 4.127705 5.005623 2.148693 2.446298 11 12 13 14 15 11 C 0.000000 12 C 2.424590 0.000000 13 H 2.706384 1.071532 0.000000 14 H 3.406851 1.074428 1.812248 0.000000 15 H 1.079426 2.703645 2.554501 3.767215 0.000000 16 H 1.079655 3.356726 3.737353 4.249673 1.781793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807080 4.0200812 2.4624913 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 231.6844071877 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000005 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.634832435 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 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=4700917. 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= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285411 -0.005134888 -0.001600359 2 1 0.000461325 -0.000111317 0.000087106 3 6 0.032430515 0.000851503 0.006271921 4 6 -0.032032062 0.004341313 -0.005674273 5 1 0.000001916 0.000124353 -0.000399434 6 1 -0.000572916 -0.000261574 0.000220605 7 1 -0.000771243 0.000258186 -0.000795627 8 1 0.001563809 -0.000067515 0.000310237 9 6 0.000285475 -0.005134906 0.001600364 10 1 -0.000461320 -0.000111325 -0.000087105 11 6 0.032032045 0.004341685 0.005674279 12 6 -0.032430567 0.000851050 -0.006271933 13 1 0.000771235 0.000258193 0.000795626 14 1 -0.001563810 -0.000067538 -0.000310236 15 1 -0.000001914 0.000124349 0.000399434 16 1 0.000572923 -0.000261569 -0.000220606 ------------------------------------------------------------------- Cartesian Forces: Max 0.032430567 RMS 0.009579936 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 = 0.000014758 at pt 33 Maximum DWI gradient std dev = 0.007878027 at pt 25 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25699 # 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 1.412029 -0.026875 -0.280847 2 1 0 1.816450 -0.009528 -1.277472 3 6 0 1.092097 -1.196414 0.275551 4 6 0 0.862485 1.223381 0.238267 5 1 0 0.847442 1.286450 1.316776 6 1 0 1.291306 2.118737 -0.188352 7 1 0 0.776106 -1.266302 1.296589 8 1 0 1.335305 -2.130166 -0.196684 9 6 0 -1.412028 -0.026893 0.280847 10 1 0 -1.816450 -0.009551 1.277472 11 6 0 -0.862501 1.223370 -0.238267 12 6 0 -1.092081 -1.196428 -0.275551 13 1 0 -0.776089 -1.266312 -1.296589 14 1 0 -1.335277 -2.130183 0.196684 15 1 0 -0.847459 1.286440 -1.316776 16 1 0 -1.291333 2.118721 0.188352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334076 2.084530 0.000000 4 C 1.461033 2.174299 2.430951 0.000000 5 H 2.143823 3.057557 2.703446 1.080456 0.000000 6 H 2.150995 2.447748 3.353375 1.080534 1.776268 7 H 2.104491 3.047554 1.071099 2.706664 2.553829 8 H 2.106372 2.428314 1.074267 3.414531 3.768533 9 C 2.879374 3.584931 2.763775 2.595845 2.811267 10 H 3.584931 4.441362 3.297291 3.126782 2.962682 11 C 2.595845 3.126782 3.152748 1.789599 2.312151 12 C 2.763774 3.297291 2.252631 3.152747 3.530147 13 H 2.712157 2.881168 2.442668 3.352504 3.997765 14 H 3.492797 4.074763 2.601977 4.009773 4.206215 15 H 2.811268 2.962682 3.530148 2.312151 3.131818 16 H 3.483087 4.041831 4.083927 2.333036 2.557415 6 7 8 9 10 6 H 0.000000 7 H 3.732154 0.000000 8 H 4.249139 1.813513 0.000000 9 C 3.483086 2.712158 3.492797 0.000000 10 H 4.041831 2.881169 4.074764 1.075694 0.000000 11 C 2.333036 3.352505 4.009774 1.461033 2.174299 12 C 4.083927 2.442669 2.601978 1.334076 2.084530 13 H 4.118358 3.022232 2.532591 2.104491 3.047554 14 H 5.010041 2.532591 2.699398 2.106372 2.428314 15 H 2.557415 3.997766 4.206216 2.143824 3.057557 16 H 2.609967 4.118358 5.010042 2.150995 2.447748 11 12 13 14 15 11 C 0.000000 12 C 2.430951 0.000000 13 H 2.706664 1.071099 0.000000 14 H 3.414531 1.074267 1.813513 0.000000 15 H 1.080456 2.703446 2.553829 3.768533 0.000000 16 H 1.080534 3.353375 3.732154 4.249139 1.776268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761156 4.0110543 2.4572840 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 231.6388651621 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.640983507 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 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=4700917. 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= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487568 -0.003717348 -0.001859459 2 1 0.000579628 0.000026159 0.000119630 3 6 0.033099941 0.000154741 0.006701323 4 6 -0.031430914 0.003590445 -0.006000807 5 1 -0.000371779 0.000075357 -0.000465865 6 1 -0.000842619 -0.000223734 0.000152097 7 1 -0.000468842 0.000166295 -0.000741043 8 1 0.002273734 -0.000071853 0.000510273 9 6 0.000487614 -0.003717360 0.001859463 10 1 -0.000579626 0.000026150 -0.000119629 11 6 0.031430902 0.003590816 0.006000812 12 6 -0.033099978 0.000154284 -0.006701333 13 1 0.000468835 0.000166299 0.000741042 14 1 -0.002273734 -0.000071885 -0.000510272 15 1 0.000371781 0.000075358 0.000465865 16 1 0.000842626 -0.000223725 -0.000152098 ------------------------------------------------------------------- Cartesian Forces: Max 0.033099978 RMS 0.009579893 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= -0.0033150977 Current lowest Hessian eigenvalue = 0.0004388617 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011623 at pt 45 Maximum DWI gradient std dev = 0.006450686 at pt 47 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 = 1.57118 # 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 1.411613 -0.029179 -0.282174 2 1 0 1.821841 -0.008676 -1.276351 3 6 0 1.115864 -1.196372 0.280223 4 6 0 0.840593 1.225611 0.233939 5 1 0 0.843224 1.286874 1.313517 6 1 0 1.283531 2.117496 -0.187471 7 1 0 0.772884 -1.265433 1.292250 8 1 0 1.357417 -2.130668 -0.191623 9 6 0 -1.411613 -0.029197 0.282174 10 1 0 -1.821841 -0.008700 1.276351 11 6 0 -0.840609 1.225600 -0.233938 12 6 0 -1.115848 -1.196387 -0.280223 13 1 0 -0.772867 -1.265443 -1.292250 14 1 0 -1.357389 -2.130686 0.191622 15 1 0 -0.843241 1.286863 -1.313517 16 1 0 -1.283558 2.117480 0.187471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328946 2.081333 0.000000 4 C 1.472051 2.183411 2.438015 0.000000 5 H 2.145062 3.056723 2.703431 1.081319 0.000000 6 H 2.152577 2.448682 3.350907 1.081314 1.771093 7 H 2.101216 3.045892 1.070795 2.707380 2.553365 8 H 2.104137 2.427998 1.074195 3.422399 3.769540 9 C 2.879079 3.589519 2.783961 2.578624 2.807134 10 H 3.589519 4.448899 3.321588 3.114274 2.963522 11 C 2.578624 3.114274 3.155646 1.745093 2.287721 12 C 2.783961 3.321587 2.301008 3.155645 3.541829 13 H 2.705652 2.883093 2.458607 3.337342 3.989498 14 H 3.508302 4.094554 2.645330 4.012186 4.216759 15 H 2.807134 2.963522 3.541830 2.287721 3.121774 16 H 3.477450 4.038170 4.092364 2.304259 2.545798 6 7 8 9 10 6 H 0.000000 7 H 3.727539 0.000000 8 H 4.248809 1.814439 0.000000 9 C 3.477450 2.705653 3.508303 0.000000 10 H 4.038170 2.883094 4.094555 1.075683 0.000000 11 C 2.304259 3.337343 4.012187 1.472051 2.183411 12 C 4.092364 2.458607 2.645330 1.328946 2.081333 13 H 4.110181 3.011476 2.549138 2.101216 3.045892 14 H 5.016495 2.549138 2.741724 2.104137 2.427998 15 H 2.545798 3.989498 4.216760 2.145062 3.056723 16 H 2.594326 4.110181 5.016495 2.152577 2.448682 11 12 13 14 15 11 C 0.000000 12 C 2.438015 0.000000 13 H 2.707380 1.070795 0.000000 14 H 3.422399 1.074195 1.814439 0.000000 15 H 1.081319 2.703431 2.553365 3.769540 0.000000 16 H 1.081314 3.350907 3.727539 4.248809 1.771093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718004 3.9979776 2.4506795 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 231.5758423367 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.646990062 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700904. 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= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623608 -0.002292444 -0.001914723 2 1 0.000656017 0.000174227 0.000154023 3 6 0.032118437 -0.000251563 0.006664934 4 6 -0.028299424 0.002522309 -0.005703538 5 1 -0.000643620 0.000013640 -0.000471897 6 1 -0.001007355 -0.000173920 0.000090057 7 1 -0.000104819 0.000040665 -0.000639756 8 1 0.002897064 -0.000032842 0.000683540 9 6 0.000623635 -0.002292451 0.001914727 10 1 -0.000656018 0.000174217 -0.000154022 11 6 0.028299422 0.002522646 0.005703542 12 6 -0.032118465 -0.000252004 -0.006664943 13 1 0.000104815 0.000040665 0.000639755 14 1 -0.002897064 -0.000032882 -0.000683539 15 1 0.000643622 0.000013645 0.000471897 16 1 0.001007360 -0.000173909 -0.000090058 ------------------------------------------------------------------- Cartesian Forces: Max 0.032118465 RMS 0.008982851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008710 at pt 33 Maximum DWI gradient std dev = 0.005512903 at pt 71 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88533 # 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 1.411127 -0.030583 -0.283590 2 1 0 1.828176 -0.006482 -1.274854 3 6 0 1.140285 -1.196565 0.285125 4 6 0 0.820182 1.227141 0.229741 5 1 0 0.836824 1.286710 1.309976 6 1 0 1.274231 2.116462 -0.186925 7 1 0 0.772872 -1.265656 1.288337 8 1 0 1.386355 -2.130645 -0.184805 9 6 0 -1.411127 -0.030602 0.283590 10 1 0 -1.828176 -0.006505 1.274854 11 6 0 -0.820198 1.227131 -0.229741 12 6 0 -1.140270 -1.196580 -0.285125 13 1 0 -0.772855 -1.265665 -1.288337 14 1 0 -1.386327 -2.130663 0.184805 15 1 0 -0.836841 1.286700 -1.309975 16 1 0 -1.274259 2.116445 0.186926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325257 2.079189 0.000000 4 C 1.481417 2.191274 2.445381 0.000000 5 H 2.145819 3.055563 2.703529 1.082004 0.000000 6 H 2.153575 2.448945 3.349167 1.081972 1.766501 7 H 2.098506 3.044525 1.070608 2.708671 2.553259 8 H 2.102530 2.428062 1.074192 3.430325 3.770235 9 C 2.878682 3.594775 2.805206 2.561944 2.800368 10 H 3.594775 4.457568 3.347771 3.102893 2.962409 11 C 2.561944 3.102893 3.159571 1.703518 2.262742 12 C 2.805205 3.347770 2.350769 3.159570 3.552461 13 H 2.702725 2.889825 2.478036 3.325118 3.982074 14 H 3.529232 4.120167 2.695621 4.018153 4.229285 15 H 2.800368 2.962409 3.552461 2.262742 3.108906 16 H 3.470218 4.033450 4.100696 2.275825 2.531081 6 7 8 9 10 6 H 0.000000 7 H 3.723772 0.000000 8 H 4.248587 1.815135 0.000000 9 C 3.470218 2.702725 3.529232 0.000000 10 H 4.033450 2.889825 4.120168 1.075692 0.000000 11 C 2.275825 3.325119 4.018153 1.481417 2.191274 12 C 4.100695 2.478036 2.695621 1.325257 2.079189 13 H 4.103955 3.004749 2.574521 2.098506 3.044525 14 H 5.025417 2.574521 2.797208 2.102530 2.428062 15 H 2.531081 3.982075 4.229286 2.145819 3.055563 16 H 2.575765 4.103956 5.025418 2.153575 2.448945 11 12 13 14 15 11 C 0.000000 12 C 2.445380 0.000000 13 H 2.708671 1.070608 0.000000 14 H 3.430325 1.074192 1.815135 0.000000 15 H 1.082004 2.703529 2.553259 3.770235 0.000000 16 H 1.081972 3.349167 3.723772 4.248587 1.766501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684775 3.9791061 2.4422957 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 231.4839025540 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000032 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.652563529 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 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=4700904. 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= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577460 -0.001136534 -0.001785642 2 1 0.000688641 0.000303153 0.000184785 3 6 0.030157456 -0.000329794 0.006255748 4 6 -0.023391132 0.001383639 -0.004841414 5 1 -0.000754753 -0.000053407 -0.000415831 6 1 -0.001017283 -0.000128993 0.000056713 7 1 0.000251467 -0.000091715 -0.000518273 8 1 0.003349284 0.000053742 0.000802721 9 6 0.000577473 -0.001136539 0.001785645 10 1 -0.000688644 0.000303143 -0.000184784 11 6 0.023391140 0.001383918 0.004841418 12 6 -0.030157479 -0.000330207 -0.006255756 13 1 -0.000251468 -0.000091720 0.000518272 14 1 -0.003349286 0.000053696 -0.000802721 15 1 0.000754757 -0.000053400 0.000415831 16 1 0.001017287 -0.000128982 -0.000056714 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157479 RMS 0.008012061 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 = 0.000006366 at pt 33 Maximum DWI gradient std dev = 0.005024033 at pt 36 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19944 # 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 1.410742 -0.031241 -0.285017 2 1 0 1.835432 -0.002898 -1.272942 3 6 0 1.165669 -1.196773 0.290190 4 6 0 0.802086 1.227903 0.225992 5 1 0 0.829290 1.285809 1.306618 6 1 0 1.264445 2.115564 -0.186422 7 1 0 0.776414 -1.267154 1.284946 8 1 0 1.422458 -2.129707 -0.176368 9 6 0 -1.410741 -0.031259 0.285016 10 1 0 -1.835433 -0.002922 1.272942 11 6 0 -0.802102 1.227893 -0.225992 12 6 0 -1.165654 -1.196788 -0.290190 13 1 0 -0.776397 -1.267163 -1.284946 14 1 0 -1.422430 -2.129725 0.176368 15 1 0 -0.829307 1.285799 -1.306618 16 1 0 -1.264472 2.115548 0.186423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322645 2.077812 0.000000 4 C 1.488971 2.197608 2.452625 0.000000 5 H 2.146161 3.054049 2.703607 1.082518 0.000000 6 H 2.154042 2.448353 3.347909 1.082499 1.762675 7 H 2.096339 3.043461 1.070520 2.710600 2.553602 8 H 2.101310 2.428238 1.074236 3.438067 3.770523 9 C 2.878490 3.600789 2.827780 2.546680 2.792146 10 H 3.600789 4.467301 3.376047 3.093144 2.960187 11 C 2.546680 3.093144 3.165055 1.666646 2.239126 12 C 2.827780 3.376047 2.402479 3.165055 3.562707 13 H 2.703875 2.901752 2.501526 3.316610 3.976443 14 H 3.555752 4.151814 2.753473 4.027978 4.244241 15 H 2.792146 2.960187 3.562708 2.239126 3.095148 16 H 3.462330 4.028271 4.109480 2.249476 2.515381 6 7 8 9 10 6 H 0.000000 7 H 3.721005 0.000000 8 H 4.248223 1.815712 0.000000 9 C 3.462330 2.703875 3.555753 0.000000 10 H 4.028271 2.901753 4.151815 1.075715 0.000000 11 C 2.249476 3.316610 4.027978 1.488971 2.197608 12 C 4.109480 2.501526 2.753473 1.322645 2.077812 13 H 4.100565 3.002593 2.609193 2.096339 3.043461 14 H 5.037201 2.609193 2.866672 2.101310 2.428238 15 H 2.515381 3.976444 4.244242 2.146161 3.054049 16 H 2.556254 4.100566 5.037202 2.154042 2.448353 11 12 13 14 15 11 C 0.000000 12 C 2.452625 0.000000 13 H 2.710600 1.070520 0.000000 14 H 3.438067 1.074236 1.815712 0.000000 15 H 1.082518 2.703607 2.553603 3.770523 0.000000 16 H 1.082499 3.347909 3.721005 4.248223 1.762675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668333 3.9522030 2.4315460 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 231.3422396352 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.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=4724507. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657538818 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 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=4700946. 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= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252849 -0.000336094 -0.001521417 2 1 0.000682268 0.000393361 0.000204541 3 6 0.027672754 -0.000173366 0.005584065 4 6 -0.017565314 0.000362333 -0.003587976 5 1 -0.000710370 -0.000120139 -0.000314011 6 1 -0.000876521 -0.000098487 0.000059858 7 1 0.000558262 -0.000206888 -0.000395152 8 1 0.003577945 0.000179393 0.000855598 9 6 0.000252854 -0.000336101 0.001521420 10 1 -0.000682272 0.000393352 -0.000204540 11 6 0.017565331 0.000362542 0.003587980 12 6 -0.027672775 -0.000173745 -0.005584071 13 1 -0.000558262 -0.000206897 0.000395151 14 1 -0.003577948 0.000179344 -0.000855598 15 1 0.000710374 -0.000120132 0.000314011 16 1 0.000876524 -0.000098477 -0.000059859 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672775 RMS 0.006883461 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 = 0.000004336 at pt 33 Maximum DWI gradient std dev = 0.004925310 at pt 36 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 = 2.51345 # 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 1.410780 -0.031305 -0.286363 2 1 0 1.843543 0.001996 -1.270653 3 6 0 1.192199 -1.196811 0.295316 4 6 0 0.787209 1.227869 0.223039 5 1 0 0.821794 1.283993 1.303911 6 1 0 1.255457 2.114691 -0.185569 7 1 0 0.783825 -1.270001 1.282168 8 1 0 1.465412 -2.127437 -0.166648 9 6 0 -1.410780 -0.031323 0.286363 10 1 0 -1.843543 0.001972 1.270653 11 6 0 -0.787225 1.227859 -0.223039 12 6 0 -1.192183 -1.196826 -0.295316 13 1 0 -0.783809 -1.270010 -1.282168 14 1 0 -1.465385 -2.127456 0.166648 15 1 0 -0.821811 1.283982 -1.303911 16 1 0 -1.255485 2.114675 0.185569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320807 2.076932 0.000000 4 C 1.494607 2.202208 2.459331 0.000000 5 H 2.146133 3.052191 2.703489 1.082880 0.000000 6 H 2.153970 2.446781 3.346834 1.082899 1.759737 7 H 2.094690 3.042675 1.070515 2.713138 2.554368 8 H 2.100258 2.428228 1.074300 3.445271 3.770231 9 C 2.879099 3.607773 2.852006 2.533916 2.783855 10 H 3.607773 4.478040 3.406478 3.085640 2.957821 11 C 2.533916 3.085641 3.172670 1.636408 2.218935 12 C 2.852005 3.406477 2.456445 3.172669 3.573247 13 H 2.709656 2.919094 2.529509 3.312574 3.973499 14 H 3.587672 4.189200 2.818759 4.041728 4.261753 15 H 2.783855 2.957821 3.573247 2.218935 3.082560 16 H 3.454985 4.023428 4.119361 2.227202 2.501162 6 7 8 9 10 6 H 0.000000 7 H 3.719251 0.000000 8 H 4.247363 1.816267 0.000000 9 C 3.454984 2.709657 3.587672 0.000000 10 H 4.023428 2.919094 4.189201 1.075741 0.000000 11 C 2.227202 3.312575 4.041728 1.494607 2.202208 12 C 4.119361 2.529509 2.818759 1.320807 2.076932 13 H 4.100895 3.005544 2.653028 2.094690 3.042675 14 H 5.052014 2.653028 2.949688 2.100258 2.428228 15 H 2.501162 3.973500 4.261753 2.146133 3.052191 16 H 2.538222 4.100896 5.052015 2.153970 2.446781 11 12 13 14 15 11 C 0.000000 12 C 2.459331 0.000000 13 H 2.713138 1.070515 0.000000 14 H 3.445271 1.074300 1.816267 0.000000 15 H 1.082880 2.703489 2.554368 3.770231 0.000000 16 H 1.082899 3.346834 3.719251 4.247363 1.759737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674324 3.9151482 2.4177995 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 231.1239228327 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000066 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.661869978 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700882. 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= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372072 0.000130486 -0.001182848 2 1 0.000646561 0.000436558 0.000207138 3 6 0.024973310 0.000080119 0.004761405 4 6 -0.011864197 -0.000418473 -0.002229335 5 1 -0.000566342 -0.000180012 -0.000195229 6 1 -0.000643118 -0.000082521 0.000092927 7 1 0.000793608 -0.000286769 -0.000281378 8 1 0.003565877 0.000320747 0.000842473 9 6 -0.000372073 0.000130472 0.001182849 10 1 -0.000646565 0.000436549 -0.000207138 11 6 0.011864220 -0.000418333 0.002229339 12 6 -0.024973331 0.000079779 -0.004761410 13 1 -0.000793606 -0.000286781 0.000281377 14 1 -0.003565883 0.000320699 -0.000842473 15 1 0.000566346 -0.000180007 0.000195229 16 1 0.000643120 -0.000082513 -0.000092928 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973331 RMS 0.005808020 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 = 0.000002423 at pt 33 Maximum DWI gradient std dev = 0.005023769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82734 # 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 1.411679 -0.030935 -0.287533 2 1 0 1.852340 0.007941 -1.268134 3 6 0 1.219733 -1.196559 0.300332 4 6 0 0.776103 1.227082 0.221130 5 1 0 0.815299 1.281137 1.302192 6 1 0 1.248359 2.113746 -0.183974 7 1 0 0.795210 -1.274061 1.280082 8 1 0 1.513713 -2.123567 -0.156257 9 6 0 -1.411678 -0.030953 0.287533 10 1 0 -1.852340 0.007917 1.268134 11 6 0 -0.776119 1.227072 -0.221130 12 6 0 -1.219718 -1.196574 -0.300332 13 1 0 -0.795193 -1.274071 -1.280082 14 1 0 -1.513685 -2.123586 0.156257 15 1 0 -0.815315 1.281127 -1.302192 16 1 0 -1.248386 2.113730 0.183974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319510 2.076318 0.000000 4 C 1.498432 2.205107 2.465180 0.000000 5 H 2.145793 3.050091 2.703011 1.083122 0.000000 6 H 2.153382 2.444302 3.345667 1.083193 1.757688 7 H 2.093517 3.042114 1.070578 2.716148 2.555373 8 H 2.099227 2.427811 1.074357 3.451570 3.769200 9 C 2.881327 3.615995 2.878042 2.524569 2.776786 10 H 3.615996 4.489689 3.438755 3.080794 2.956103 11 C 2.524569 3.080795 3.182662 1.613998 2.203644 12 C 2.878042 3.438755 2.512313 3.182661 3.584471 13 H 2.720445 2.941620 2.561961 3.313363 3.973778 14 H 3.624071 4.231125 2.889934 4.058857 4.281294 15 H 2.776786 2.956103 3.584471 2.203644 3.072738 16 H 3.449326 4.019635 4.130758 2.210449 2.490465 6 7 8 9 10 6 H 0.000000 7 H 3.718338 0.000000 8 H 4.245704 1.816859 0.000000 9 C 3.449326 2.720446 3.624072 0.000000 10 H 4.019635 2.941620 4.231126 1.075766 0.000000 11 C 2.210449 3.313364 4.058858 1.498432 2.205107 12 C 4.130758 2.561961 2.889934 1.319510 2.076318 13 H 4.105467 3.013938 2.704750 2.093517 3.042114 14 H 5.069481 2.704750 3.043486 2.099227 2.427811 15 H 2.490465 3.973779 4.281295 2.145793 3.050091 16 H 2.523712 4.105467 5.069481 2.153382 2.444302 11 12 13 14 15 11 C 0.000000 12 C 2.465180 0.000000 13 H 2.716148 1.070578 0.000000 14 H 3.451570 1.074357 1.816859 0.000000 15 H 1.083122 2.703011 2.555373 3.769200 0.000000 16 H 1.083193 3.345667 3.718338 4.245704 1.757688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705756 3.8672309 2.4007702 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 230.8094178096 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.665611860 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 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=4700882. 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= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001193163 0.000350140 -0.000833720 2 1 0.000594705 0.000437576 0.000191563 3 6 0.022284141 0.000315602 0.003900465 4 6 -0.007280243 -0.000921257 -0.001070762 5 1 -0.000401747 -0.000225888 -0.000090961 6 1 -0.000406234 -0.000074774 0.000139180 7 1 0.000948675 -0.000322980 -0.000184213 8 1 0.003344714 0.000441731 0.000773856 9 6 -0.001193165 0.000350116 0.000833722 10 1 -0.000594710 0.000437568 -0.000191563 11 6 0.007280270 -0.000921174 0.001070765 12 6 -0.022284163 0.000315299 -0.003900469 13 1 -0.000948673 -0.000322993 0.000184212 14 1 -0.003344722 0.000441686 -0.000773856 15 1 0.000401752 -0.000225884 0.000090961 16 1 0.000406235 -0.000074770 -0.000139181 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284163 RMS 0.004929279 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005248200 at pt 36 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14123 # 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 1.413823 -0.030273 -0.288451 2 1 0 1.861593 0.014571 -1.265596 3 6 0 1.247871 -1.195983 0.305049 4 6 0 0.768485 1.225658 0.220266 5 1 0 0.810133 1.277255 1.301518 6 1 0 1.243452 2.112708 -0.181396 7 1 0 0.810273 -1.278972 1.278708 8 1 0 1.564883 -2.118147 -0.145950 9 6 0 -1.413823 -0.030291 0.288451 10 1 0 -1.861593 0.014546 1.265596 11 6 0 -0.768501 1.225649 -0.220266 12 6 0 -1.247855 -1.195999 -0.305049 13 1 0 -0.810256 -1.278982 -1.278708 14 1 0 -1.564856 -2.118167 0.145950 15 1 0 -0.810149 1.277245 -1.301518 16 1 0 -1.243480 2.112692 0.181397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318583 2.075817 0.000000 4 C 1.500872 2.206673 2.470090 0.000000 5 H 2.145244 3.047953 2.702123 1.083283 0.000000 6 H 2.152407 2.441263 3.344261 1.083413 1.756355 7 H 2.092728 3.041712 1.070697 2.719415 2.556329 8 H 2.098176 2.426958 1.074376 3.456790 3.767435 9 C 2.885896 3.625661 2.905808 2.518834 2.771635 10 H 3.625661 4.502116 3.472290 3.078444 2.955307 11 C 2.518834 3.078444 3.194684 1.598872 2.193302 12 C 2.905808 3.472289 2.569215 3.194684 3.596297 13 H 2.736131 2.968539 2.598280 3.318519 3.977132 14 H 3.663404 4.275697 2.964315 4.078133 4.301720 15 H 2.771635 2.955307 3.596298 2.193302 3.066123 16 H 3.445912 4.017135 4.143603 2.199168 2.483938 6 7 8 9 10 6 H 0.000000 7 H 3.717935 0.000000 8 H 4.243196 1.817499 0.000000 9 C 3.445912 2.736131 3.663405 0.000000 10 H 4.017135 2.968540 4.275697 1.075789 0.000000 11 C 2.199168 3.318520 4.078133 1.500872 2.206673 12 C 4.143602 2.598280 2.964315 1.318583 2.075817 13 H 4.114046 3.027621 2.761996 2.092728 3.041712 14 H 5.088620 2.761996 3.143322 2.098176 2.426958 15 H 2.483938 3.977132 4.301721 2.145244 3.047953 16 H 2.513255 4.114046 5.088620 2.152407 2.441263 11 12 13 14 15 11 C 0.000000 12 C 2.470090 0.000000 13 H 2.719415 1.070697 0.000000 14 H 3.456790 1.074376 1.817499 0.000000 15 H 1.083283 2.702124 2.556329 3.767435 0.000000 16 H 1.083413 3.344261 3.717935 4.243196 1.756355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762230 3.8099831 2.3808068 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 230.4013951552 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.668864257 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 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=4700776. 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= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008063 0.000436132 -0.000526248 2 1 0.000538549 0.000412650 0.000163964 3 6 0.019753828 0.000483790 0.003098871 4 6 -0.004243873 -0.001200712 -0.000268567 5 1 -0.000276128 -0.000254272 -0.000018757 6 1 -0.000234227 -0.000068361 0.000181817 7 1 0.001027448 -0.000320610 -0.000109082 8 1 0.002993667 0.000511539 0.000668417 9 6 -0.002008066 0.000436098 0.000526249 10 1 -0.000538554 0.000412642 -0.000163964 11 6 0.004243901 -0.001200665 0.000268570 12 6 -0.019753849 0.000483522 -0.003098874 13 1 -0.001027445 -0.000320625 0.000109082 14 1 -0.002993676 0.000511499 -0.000668418 15 1 0.000276132 -0.000254269 0.000018757 16 1 0.000234228 -0.000068358 -0.000181818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753849 RMS 0.004260462 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696002 at pt 36 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417380 -0.029408 -0.289093 2 1 0 1.871112 0.021605 -1.263210 3 6 0 1.276243 -1.195109 0.309335 4 6 0 0.763404 1.223712 0.220257 5 1 0 0.805967 1.272451 1.301722 6 1 0 1.240212 2.111627 -0.177776 7 1 0 0.828439 -1.284307 1.277972 8 1 0 1.616607 -2.111492 -0.136347 9 6 0 -1.417380 -0.029426 0.289093 10 1 0 -1.871112 0.021581 1.263210 11 6 0 -0.763420 1.223703 -0.220256 12 6 0 -1.276228 -1.195126 -0.309335 13 1 0 -0.828422 -1.284318 -1.277972 14 1 0 -1.616580 -2.111513 0.136347 15 1 0 -0.805983 1.272441 -1.301722 16 1 0 -1.240239 2.111611 0.177777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075370 0.000000 4 C 1.502475 2.207431 2.474194 0.000000 5 H 2.144610 3.045985 2.700898 1.083400 0.000000 6 H 2.151234 2.438112 3.342616 1.083590 1.755478 7 H 2.092204 3.041411 1.070861 2.722711 2.556968 8 H 2.097164 2.425839 1.074354 3.461027 3.765136 9 C 2.893123 3.636815 2.935103 2.516130 2.768316 10 H 3.636815 4.515201 3.506574 3.077913 2.955150 11 C 2.516130 3.077913 3.208013 1.589102 2.186726 12 C 2.935103 3.506573 2.626377 3.208012 3.608320 13 H 2.756140 2.998856 2.637635 3.326983 3.982853 14 H 3.704196 4.321220 3.039431 4.098181 4.321810 15 H 2.768316 2.955150 3.608320 2.186726 3.062076 16 H 3.444542 4.015604 4.157450 2.191975 2.480807 6 7 8 9 10 6 H 0.000000 7 H 3.717678 0.000000 8 H 4.240061 1.818170 0.000000 9 C 3.444542 2.756141 3.704197 0.000000 10 H 4.015604 2.998856 4.321220 1.075816 0.000000 11 C 2.191975 3.326984 4.098182 1.502475 2.207431 12 C 4.157450 2.637635 3.039432 1.317913 2.075370 13 H 4.125787 3.045988 2.822356 2.092204 3.041411 14 H 5.108311 2.822356 3.244666 2.097164 2.425839 15 H 2.480807 3.982854 4.321810 2.144610 3.045985 16 H 2.505805 4.125787 5.108311 2.151234 2.438112 11 12 13 14 15 11 C 0.000000 12 C 2.474194 0.000000 13 H 2.722711 1.070861 0.000000 14 H 3.461027 1.074354 1.818170 0.000000 15 H 1.083400 2.700898 2.556968 3.765136 0.000000 16 H 1.083590 3.342616 3.717678 4.240061 1.755478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841575 3.7462614 2.3586857 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 229.9221215215 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.671715251 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700776. 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= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002638008 0.000474046 -0.000284959 2 1 0.000483284 0.000379278 0.000133537 3 6 0.017446391 0.000591816 0.002409264 4 6 -0.002514452 -0.001348847 0.000216806 5 1 -0.000204518 -0.000268025 0.000023867 6 1 -0.000139808 -0.000060686 0.000213459 7 1 0.001045251 -0.000294285 -0.000057082 8 1 0.002600392 0.000526854 0.000548536 9 6 -0.002638011 0.000474005 0.000284960 10 1 -0.000483289 0.000379271 -0.000133537 11 6 0.002514480 -0.001348822 -0.000216804 12 6 -0.017446411 0.000591580 -0.002409266 13 1 -0.001045248 -0.000294299 0.000057082 14 1 -0.002600401 0.000526820 -0.000548536 15 1 0.000204522 -0.000268023 -0.000023867 16 1 0.000139809 -0.000060684 -0.000213460 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446411 RMS 0.003736569 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133180 at pt 71 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76938 # 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 1.422284 -0.028364 -0.289473 2 1 0 1.880754 0.028943 -1.261057 3 6 0 1.304650 -1.193974 0.313136 4 6 0 0.759868 1.221305 0.220902 5 1 0 0.802222 1.266812 1.302609 6 1 0 1.237854 2.110563 -0.173123 7 1 0 0.849112 -1.289745 1.277749 8 1 0 1.667454 -2.103961 -0.127803 9 6 0 -1.422284 -0.028382 0.289473 10 1 0 -1.880754 0.028919 1.261057 11 6 0 -0.759884 1.221295 -0.220902 12 6 0 -1.304634 -1.193991 -0.313136 13 1 0 -0.849095 -1.289756 -1.277749 14 1 0 -1.667426 -2.103982 0.127802 15 1 0 -0.802238 1.266802 -1.302609 16 1 0 -1.237881 2.110547 0.173123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317431 2.074971 0.000000 4 C 1.503645 2.207785 2.477674 0.000000 5 H 2.143988 3.044329 2.699437 1.083492 0.000000 6 H 2.150014 2.435172 3.340789 1.083746 1.754844 7 H 2.091840 3.041178 1.071058 2.725851 2.557108 8 H 2.096270 2.424674 1.074304 3.464491 3.762554 9 C 2.902886 3.649314 2.965692 2.515593 2.766297 10 H 3.649314 4.528797 3.541302 3.078408 2.955075 11 C 2.515593 3.078408 3.221959 1.582668 2.182506 12 C 2.965692 3.541302 2.683389 3.221959 3.620086 13 H 2.779741 3.031719 2.679310 3.337685 3.990130 14 H 3.745480 4.366679 3.113791 4.118004 4.340689 15 H 2.766297 2.955075 3.620086 2.182506 3.059650 16 H 3.444621 4.014453 4.171801 2.187244 2.479848 6 7 8 9 10 6 H 0.000000 7 H 3.717290 0.000000 8 H 4.236605 1.818847 0.000000 9 C 3.444621 2.779742 3.745480 0.000000 10 H 4.014453 3.031720 4.366679 1.075850 0.000000 11 C 2.187244 3.337686 4.118005 1.503645 2.207785 12 C 4.171801 2.679310 3.113791 1.317431 2.074971 13 H 4.139773 3.068302 2.884150 2.091840 3.041178 14 H 5.127728 2.884150 3.344661 2.096270 2.424674 15 H 2.479848 3.990130 4.340690 2.143988 3.044329 16 H 2.499829 4.139773 5.127728 2.150014 2.435172 11 12 13 14 15 11 C 0.000000 12 C 2.477674 0.000000 13 H 2.725850 1.071058 0.000000 14 H 3.464491 1.074304 1.818847 0.000000 15 H 1.083492 2.699437 2.557108 3.762554 0.000000 16 H 1.083746 3.340789 3.717290 4.236605 1.754844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942093 3.6788064 2.3352174 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 229.3989220609 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 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=4724309. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.674225779 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 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=4700692. 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= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003009079 0.000500561 -0.000109046 2 1 0.000428551 0.000347218 0.000106224 3 6 0.015370043 0.000660888 0.001840065 4 6 -0.001605369 -0.001429791 0.000504963 5 1 -0.000172839 -0.000273316 0.000048010 6 1 -0.000098662 -0.000052966 0.000235716 7 1 0.001021481 -0.000258492 -0.000024218 8 1 0.002223569 0.000506040 0.000432402 9 6 -0.003009082 0.000500516 0.000109047 10 1 -0.000428556 0.000347213 -0.000106224 11 6 0.001605396 -0.001429775 -0.000504961 12 6 -0.015370062 0.000660680 -0.001840067 13 1 -0.001021478 -0.000258506 0.000024218 14 1 -0.002223577 0.000506011 -0.000432402 15 1 0.000172844 -0.000273315 -0.000048010 16 1 0.000098663 -0.000052966 -0.000235717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370062 RMS 0.003299262 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331419 at pt 71 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08360 # 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 1.428326 -0.027134 -0.289624 2 1 0 1.890360 0.036594 -1.259163 3 6 0 1.332996 -1.192600 0.316443 4 6 0 0.757178 1.218454 0.222092 5 1 0 0.798396 1.260344 1.304069 6 1 0 1.235795 2.109543 -0.167403 7 1 0 0.871812 -1.295110 1.277917 8 1 0 1.716783 -2.095818 -0.120478 9 6 0 -1.428326 -0.027153 0.289624 10 1 0 -1.890360 0.036569 1.259163 11 6 0 -0.757194 1.218445 -0.222092 12 6 0 -1.332980 -1.192617 -0.316443 13 1 0 -0.871795 -1.295121 -1.277917 14 1 0 -1.716756 -2.095840 0.120478 15 1 0 -0.798413 1.260334 -1.304069 16 1 0 -1.235822 2.109527 0.167403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074634 0.000000 4 C 1.504588 2.207943 2.480655 0.000000 5 H 2.143425 3.043043 2.697803 1.083572 0.000000 6 H 2.148813 2.432594 3.338817 1.083891 1.754334 7 H 2.091568 3.040995 1.071276 2.728720 2.556642 8 H 2.095536 2.423616 1.074242 3.467362 3.759867 9 C 2.914788 3.662851 2.997313 2.516451 2.764966 10 H 3.662851 4.542666 3.576256 3.079258 2.954497 11 C 2.516451 3.079258 3.236054 1.578170 2.179629 12 C 2.997312 3.576255 2.740068 3.236054 3.631232 13 H 2.806256 3.066483 2.722792 3.349872 3.998324 14 H 3.786723 4.411572 3.186727 4.137055 4.357850 15 H 2.764967 2.954497 3.631232 2.179629 3.058134 16 H 3.445559 4.013123 4.186297 2.183815 2.480154 6 7 8 9 10 6 H 0.000000 7 H 3.716597 0.000000 8 H 4.233038 1.819511 0.000000 9 C 3.445559 2.806256 3.786723 0.000000 10 H 4.013123 3.066483 4.411572 1.075892 0.000000 11 C 2.183815 3.349872 4.137055 1.504588 2.207943 12 C 4.186296 2.722792 3.186727 1.317086 2.074634 13 H 4.155347 3.093939 2.946442 2.091568 3.040995 14 H 5.146424 2.946442 3.441984 2.095536 2.423616 15 H 2.480154 3.998325 4.357850 2.143425 3.043043 16 H 2.494190 4.155348 5.146424 2.148813 2.432594 11 12 13 14 15 11 C 0.000000 12 C 2.480655 0.000000 13 H 2.728720 1.071276 0.000000 14 H 3.467362 1.074242 1.819511 0.000000 15 H 1.083572 2.697803 2.556642 3.759867 0.000000 16 H 1.083891 3.338817 3.716597 4.233038 1.754334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062967 3.6096615 2.3110567 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 228.8546049654 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 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=4724281. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676439272 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 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=4700654. 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= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003136249 0.000521316 0.000014025 2 1 0.000372654 0.000318696 0.000083444 3 6 0.013513013 0.000703893 0.001379054 4 6 -0.001129698 -0.001468177 0.000693287 5 1 -0.000162946 -0.000275122 0.000062611 6 1 -0.000083104 -0.000046849 0.000252937 7 1 0.000973268 -0.000222265 -0.000004584 8 1 0.001888658 0.000468638 0.000329522 9 6 -0.003136253 0.000521271 -0.000014025 10 1 -0.000372658 0.000318691 -0.000083444 11 6 0.001129724 -0.001468167 -0.000693286 12 6 -0.013513031 0.000703711 -0.001379056 13 1 -0.000973266 -0.000222279 0.000004585 14 1 -0.001888666 0.000468613 -0.000329522 15 1 0.000162950 -0.000275121 -0.000062611 16 1 0.000083105 -0.000046849 -0.000252937 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513031 RMS 0.002917889 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39786 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435239 -0.025708 -0.289574 2 1 0 1.899715 0.044591 -1.257543 3 6 0 1.361236 -1.191000 0.319267 4 6 0 0.754926 1.215173 0.223803 5 1 0 0.794143 1.252988 1.306078 6 1 0 1.233747 2.108567 -0.160510 7 1 0 0.896211 -1.300334 1.278392 8 1 0 1.764409 -2.087220 -0.114435 9 6 0 -1.435239 -0.025726 0.289574 10 1 0 -1.899716 0.044566 1.257543 11 6 0 -0.754942 1.215163 -0.223803 12 6 0 -1.361221 -1.191017 -0.319267 13 1 0 -0.896193 -1.300346 -1.278392 14 1 0 -1.764382 -2.087243 0.114434 15 1 0 -0.794159 1.252978 -1.306078 16 1 0 -1.233775 2.108551 0.160510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074361 0.000000 4 C 1.505380 2.207983 2.483222 0.000000 5 H 2.142935 3.042148 2.696009 1.083645 0.000000 6 H 2.147646 2.430430 3.336702 1.084029 1.753895 7 H 2.091349 3.040857 1.071505 2.731281 2.555511 8 H 2.094960 2.422730 1.074177 3.469764 3.757161 9 C 2.928320 3.677014 3.029689 2.518130 2.763790 10 H 3.677014 4.556460 3.611204 3.079945 2.952882 11 C 2.518130 3.079945 3.250039 1.574818 2.177529 12 C 3.029689 3.611204 2.796337 3.250039 3.641497 13 H 2.835144 3.102643 2.767754 3.363126 4.007023 14 H 3.827627 4.455631 3.258021 4.155096 4.373009 15 H 2.763790 2.952882 3.641497 2.177529 3.057133 16 H 3.446922 4.011180 4.200752 2.181068 2.481283 6 7 8 9 10 6 H 0.000000 7 H 3.715505 0.000000 8 H 4.229462 1.820144 0.000000 9 C 3.446922 2.835144 3.827627 0.000000 10 H 4.011180 3.102644 4.455631 1.075938 0.000000 11 C 2.181068 3.363127 4.155096 1.505380 2.207983 12 C 4.200752 2.767754 3.258021 1.316841 2.074361 13 H 4.172169 3.122476 3.008783 2.091349 3.040857 14 H 5.164222 3.008783 3.536206 2.094960 2.422730 15 H 2.481283 4.007023 4.373009 2.142935 3.042148 16 H 2.488316 4.172169 5.164223 2.147646 2.430430 11 12 13 14 15 11 C 0.000000 12 C 2.483222 0.000000 13 H 2.731281 1.071505 0.000000 14 H 3.469764 1.074177 1.820144 0.000000 15 H 1.083645 2.696009 2.555511 3.757161 0.000000 16 H 1.084029 3.336702 3.715505 4.229462 1.753895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203511 3.5402188 2.2866799 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 228.3051982952 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 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=4724141. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678390557 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 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=4700472. 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= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003074444 0.000532364 0.000098884 2 1 0.000314994 0.000292726 0.000064459 3 6 0.011859489 0.000726347 0.001009479 4 6 -0.000867781 -0.001469791 0.000833494 5 1 -0.000162905 -0.000275610 0.000072115 6 1 -0.000076403 -0.000042864 0.000267925 7 1 0.000913142 -0.000189490 0.000006867 8 1 0.001600562 0.000426432 0.000242410 9 6 -0.003074449 0.000532321 -0.000098884 10 1 -0.000314998 0.000292722 -0.000064459 11 6 0.000867805 -0.001469783 -0.000833493 12 6 -0.011859506 0.000726189 -0.001009480 13 1 -0.000913140 -0.000189503 -0.000006867 14 1 -0.001600568 0.000426412 -0.000242411 15 1 0.000162909 -0.000275608 -0.000072115 16 1 0.000076404 -0.000042864 -0.000267925 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859506 RMS 0.002578727 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285182 at pt 71 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71213 # 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 1.442754 -0.024081 -0.289347 2 1 0 1.908553 0.052950 -1.256222 3 6 0 1.389346 -1.189185 0.321629 4 6 0 0.752884 1.211482 0.226064 5 1 0 0.789228 1.244652 1.308658 6 1 0 1.231624 2.107622 -0.152289 7 1 0 0.922111 -1.305410 1.279128 8 1 0 1.810337 -2.078253 -0.109701 9 6 0 -1.442753 -0.024100 0.289347 10 1 0 -1.908554 0.052925 1.256222 11 6 0 -0.752900 1.211473 -0.226063 12 6 0 -1.389331 -1.189203 -0.321629 13 1 0 -0.922093 -1.305421 -1.279128 14 1 0 -1.810310 -2.078276 0.109701 15 1 0 -0.789244 1.244642 -1.308658 16 1 0 -1.231651 2.107607 0.152289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074148 0.000000 4 C 1.506049 2.207927 2.485442 0.000000 5 H 2.142522 3.041653 2.694055 1.083712 0.000000 6 H 2.146514 2.428700 3.334429 1.084163 1.753510 7 H 2.091169 3.040759 1.071738 2.733556 2.553692 8 H 2.094520 2.422021 1.074113 3.471786 3.754477 9 C 2.942964 3.691338 3.062557 2.520217 2.762329 10 H 3.691338 4.569758 3.645881 3.080054 2.949744 11 C 2.520217 3.080054 3.263793 1.572197 2.175920 12 C 3.062557 3.645881 2.852162 3.263793 3.650699 13 H 2.866008 3.139786 2.814017 3.377271 4.015984 14 H 3.867994 4.498645 3.327641 4.172051 4.385994 15 H 2.762330 2.949744 3.650699 2.175920 3.056454 16 H 3.448416 4.008292 4.215109 2.178729 2.483109 6 7 8 9 10 6 H 0.000000 7 H 3.713966 0.000000 8 H 4.225905 1.820736 0.000000 9 C 3.448416 2.866008 3.867994 0.000000 10 H 4.008292 3.139787 4.498646 1.075988 0.000000 11 C 2.178729 3.377271 4.172052 1.506049 2.207927 12 C 4.215108 2.814017 3.327641 1.316667 2.074148 13 H 4.190123 3.153691 3.070994 2.091169 3.040759 14 H 5.181095 3.070994 3.627288 2.094520 2.422021 15 H 2.483109 4.015985 4.385994 2.142522 3.041653 16 H 2.482034 4.190124 5.181095 2.146514 2.428700 11 12 13 14 15 11 C 0.000000 12 C 2.485442 0.000000 13 H 2.733556 1.071738 0.000000 14 H 3.471786 1.074113 1.820736 0.000000 15 H 1.083712 2.694055 2.553692 3.754477 0.000000 16 H 1.084163 3.334429 3.713966 4.225905 1.753510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362636 3.4714193 2.2624228 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 227.7611851465 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 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=4724111. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680109622 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700430. 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= 5.00D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002884128 0.000530520 0.000158072 2 1 0.000256426 0.000267993 0.000048406 3 6 0.010392845 0.000732000 0.000715796 4 6 -0.000713590 -0.001438265 0.000945467 5 1 -0.000166496 -0.000274941 0.000077955 6 1 -0.000071687 -0.000040887 0.000281209 7 1 0.000849117 -0.000161011 0.000013486 8 1 0.001355558 0.000384693 0.000170172 9 6 -0.002884133 0.000530479 -0.000158072 10 1 -0.000256429 0.000267990 -0.000048406 11 6 0.000713613 -0.001438259 -0.000945466 12 6 -0.010392860 0.000731861 -0.000715797 13 1 -0.000849115 -0.000161022 -0.000013486 14 1 -0.001355564 0.000384676 -0.000170173 15 1 0.000166500 -0.000274939 -0.000077955 16 1 0.000071688 -0.000040887 -0.000281209 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392860 RMS 0.002275344 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254714 at pt 71 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02641 # 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 1.450619 -0.022259 -0.288957 2 1 0 1.916580 0.061655 -1.255240 3 6 0 1.417310 -1.187168 0.323551 4 6 0 0.750917 1.207414 0.228916 5 1 0 0.783485 1.235252 1.311844 6 1 0 1.229429 2.106696 -0.142582 7 1 0 0.949413 -1.310346 1.280118 8 1 0 1.854625 -2.068969 -0.106297 9 6 0 -1.450619 -0.022278 0.288957 10 1 0 -1.916581 0.061630 1.255239 11 6 0 -0.750933 1.207405 -0.228916 12 6 0 -1.417295 -1.187186 -0.323551 13 1 0 -0.949395 -1.310358 -1.280118 14 1 0 -1.854598 -2.068993 0.106296 15 1 0 -0.783501 1.235242 -1.311844 16 1 0 -1.229456 2.106680 0.142582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073984 0.000000 4 C 1.506610 2.207771 2.487380 0.000000 5 H 2.142187 3.041571 2.691946 1.083775 0.000000 6 H 2.145414 2.427422 3.331984 1.084293 1.753179 7 H 2.091021 3.040697 1.071970 2.735606 2.551198 8 H 2.094184 2.421460 1.074052 3.473503 3.751845 9 C 2.958237 3.705350 3.095671 2.522402 2.760236 10 H 3.705350 4.582098 3.679996 3.079238 2.944647 11 C 2.522402 3.079238 3.277266 1.570084 2.174662 12 C 3.095671 3.679995 2.907529 3.277266 3.658709 13 H 2.898564 3.177555 2.861508 3.392260 4.025080 14 H 3.907660 4.540399 3.395614 4.187910 4.396688 15 H 2.760236 2.944647 3.658709 2.174662 3.056008 16 H 3.449842 4.004194 4.229368 2.176697 2.485657 6 7 8 9 10 6 H 0.000000 7 H 3.711962 0.000000 8 H 4.222365 1.821281 0.000000 9 C 3.449842 2.898564 3.907660 0.000000 10 H 4.004194 3.177555 4.540399 1.076041 0.000000 11 C 2.176697 3.392260 4.187910 1.506610 2.207771 12 C 4.229368 2.861508 3.395615 1.316543 2.073984 13 H 4.209219 3.187519 3.133030 2.091021 3.040697 14 H 5.197070 3.133030 3.715310 2.094184 2.421460 15 H 2.485657 4.025081 4.396688 2.142187 3.041571 16 H 2.475365 4.209219 5.197071 2.145414 2.427422 11 12 13 14 15 11 C 0.000000 12 C 2.487380 0.000000 13 H 2.735606 1.071970 0.000000 14 H 3.473503 1.074052 1.821281 0.000000 15 H 1.083775 2.691946 2.551198 3.751845 0.000000 16 H 1.084293 3.331984 3.711962 4.222365 1.753179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538882 3.4039181 2.2385276 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 227.2294595526 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681623084 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700392. 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= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617053 0.000515288 0.000200555 2 1 0.000198784 0.000243696 0.000034980 3 6 0.009095985 0.000725074 0.000485067 4 6 -0.000617536 -0.001379814 0.001033540 5 1 -0.000170517 -0.000272501 0.000080199 6 1 -0.000067200 -0.000040729 0.000291951 7 1 0.000785657 -0.000136340 0.000017079 8 1 0.001147818 0.000345415 0.000111062 9 6 -0.002617058 0.000515251 -0.000200555 10 1 -0.000198787 0.000243694 -0.000034980 11 6 0.000617557 -0.001379808 -0.001033539 12 6 -0.009095999 0.000724953 -0.000485068 13 1 -0.000785655 -0.000136351 -0.000017079 14 1 -0.001147823 0.000345400 -0.000111062 15 1 0.000170521 -0.000272499 -0.000080199 16 1 0.000067201 -0.000040729 -0.000291951 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095999 RMS 0.002004087 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006311462 at pt 36 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34070 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458616 -0.020257 -0.288407 2 1 0 1.923508 0.070665 -1.254632 3 6 0 1.445112 -1.184957 0.325061 4 6 0 0.748936 1.203006 0.232399 5 1 0 0.776800 1.224733 1.315659 6 1 0 1.227193 2.105770 -0.131265 7 1 0 0.978071 -1.315151 1.281373 8 1 0 1.897339 -2.059404 -0.104233 9 6 0 -1.458615 -0.020276 0.288407 10 1 0 -1.923509 0.070640 1.254632 11 6 0 -0.748952 1.202996 -0.232399 12 6 0 -1.445097 -1.184975 -0.325061 13 1 0 -0.978054 -1.315163 -1.281373 14 1 0 -1.897312 -2.059428 0.104233 15 1 0 -0.776815 1.224723 -1.315659 16 1 0 -1.227220 2.105755 0.131266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073856 0.000000 4 C 1.507069 2.207505 2.489098 0.000000 5 H 2.141938 3.041909 2.689708 1.083836 0.000000 6 H 2.144351 2.426615 3.329355 1.084419 1.752904 7 H 2.090904 3.040667 1.072198 2.737510 2.548076 8 H 2.093924 2.421012 1.073993 3.474977 3.749300 9 C 2.973710 3.718602 3.128811 2.524448 2.757240 10 H 3.718602 4.593033 3.713251 3.077203 2.937230 11 C 2.524448 3.077203 3.290440 1.568345 2.173678 12 C 3.128811 3.713251 2.962425 3.290440 3.665444 13 H 2.932596 3.215633 2.910209 3.408104 4.034248 14 H 3.946472 4.580664 3.461975 4.202682 4.405013 15 H 2.757240 2.937230 3.665444 2.173678 3.055741 16 H 3.451053 3.998673 4.243547 2.174943 2.488992 6 7 8 9 10 6 H 0.000000 7 H 3.709489 0.000000 8 H 4.218827 1.821776 0.000000 9 C 3.451053 2.932596 3.946472 0.000000 10 H 3.998673 3.215634 4.580664 1.076096 0.000000 11 C 2.174943 3.408105 4.202682 1.507069 2.207505 12 C 4.243547 2.910209 3.461975 1.316454 2.073856 13 H 4.229497 3.223986 3.194908 2.090904 3.040667 14 H 5.212185 3.194908 3.800374 2.093924 2.421012 15 H 2.488992 4.034248 4.405013 2.141938 3.041909 16 H 2.468413 4.229497 5.212185 2.144352 2.426615 11 12 13 14 15 11 C 0.000000 12 C 2.489098 0.000000 13 H 2.737510 1.072198 0.000000 14 H 3.474977 1.073993 1.821776 0.000000 15 H 1.083836 2.689708 2.548076 3.749301 0.000000 16 H 1.084419 3.329355 3.709489 4.218827 1.752904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730689 3.3381803 2.2151748 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 226.7147836070 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000095 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682954848 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700392. 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= 4.96D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313470 0.000487793 0.000231667 2 1 0.000144303 0.000219501 0.000024348 3 6 0.007951905 0.000709908 0.000307003 4 6 -0.000554357 -0.001301995 0.001096040 5 1 -0.000173079 -0.000267611 0.000078548 6 1 -0.000063029 -0.000042264 0.000298879 7 1 0.000724781 -0.000114603 0.000018385 8 1 0.000971821 0.000309349 0.000063606 9 6 -0.002313475 0.000487761 -0.000231667 10 1 -0.000144306 0.000219499 -0.000024348 11 6 0.000554376 -0.001301990 -0.001096039 12 6 -0.007951918 0.000709802 -0.000307004 13 1 -0.000724780 -0.000114613 -0.000018385 14 1 -0.000971826 0.000309337 -0.000063606 15 1 0.000173083 -0.000267610 -0.000078548 16 1 0.000063030 -0.000042263 -0.000298879 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951918 RMS 0.001762266 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523465 at pt 36 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65498 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466556 -0.018096 -0.287699 2 1 0 1.929098 0.079912 -1.254425 3 6 0 1.472736 -1.182557 0.326192 4 6 0 0.746880 1.198294 0.236529 5 1 0 0.769114 1.213079 1.320094 6 1 0 1.224944 2.104821 -0.118285 7 1 0 1.008054 -1.319814 1.282913 8 1 0 1.938544 -2.049583 -0.103495 9 6 0 -1.466556 -0.018115 0.287699 10 1 0 -1.929099 0.079887 1.254425 11 6 0 -0.746895 1.198285 -0.236529 12 6 0 -1.472720 -1.182576 -0.326192 13 1 0 -1.008037 -1.319827 -1.282913 14 1 0 -1.938517 -2.049608 0.103494 15 1 0 -0.769130 1.213069 -1.320094 16 1 0 -1.224971 2.104805 0.118285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073752 0.000000 4 C 1.507433 2.207117 2.490654 0.000000 5 H 2.141779 3.042660 2.687377 1.083894 0.000000 6 H 2.143328 2.426294 3.326532 1.084541 1.752689 7 H 2.090817 3.040665 1.072419 2.739343 2.544410 8 H 2.093715 2.420636 1.073938 3.476260 3.746883 9 C 2.989019 3.730713 3.161779 2.526177 2.753162 10 H 3.730714 4.602175 3.745379 3.073729 2.927249 11 C 2.526177 3.073729 3.303305 1.566891 2.172919 12 C 3.161779 3.745378 3.016839 3.303305 3.670864 13 H 2.967923 3.253742 2.960118 3.424817 4.043454 14 H 3.984294 4.619226 3.526757 4.216387 4.410953 15 H 2.753162 2.927249 3.670864 2.172919 3.055615 16 H 3.451935 3.991575 4.257651 2.173462 2.493169 6 7 8 9 10 6 H 0.000000 7 H 3.706551 0.000000 8 H 4.215272 1.822224 0.000000 9 C 3.451934 2.967923 3.984294 0.000000 10 H 3.991575 3.253743 4.619226 1.076155 0.000000 11 C 2.173462 3.424817 4.216388 1.507433 2.207117 12 C 4.257651 2.960118 3.526757 1.316385 2.073752 13 H 4.250973 3.263141 3.256671 2.090817 3.040665 14 H 5.226466 3.256671 3.882582 2.093715 2.420636 15 H 2.493169 4.043454 4.410953 2.141779 3.042660 16 H 2.461310 4.250973 5.226466 2.143328 2.426294 11 12 13 14 15 11 C 0.000000 12 C 2.490654 0.000000 13 H 2.739343 1.072419 0.000000 14 H 3.476260 1.073938 1.822224 0.000000 15 H 1.083894 2.687377 2.544410 3.746883 0.000000 16 H 1.084541 3.326532 3.706551 4.215272 1.752689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936661 3.2745243 2.1924973 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 226.2205142497 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000073 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=4724023. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684126351 A.U. after 10 cycles NFock= 10 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 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=4700308. 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= 4.94D-02 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003264 0.000449691 0.000253953 2 1 0.000095131 0.000195346 0.000016834 3 6 0.006944253 0.000690116 0.000173533 4 6 -0.000509303 -0.001211864 0.001129703 5 1 -0.000172916 -0.000259751 0.000072829 6 1 -0.000059621 -0.000045320 0.000300783 7 1 0.000667015 -0.000094967 0.000017599 8 1 0.000822848 0.000276815 0.000026791 9 6 -0.002003269 0.000449664 -0.000253953 10 1 -0.000095134 0.000195344 -0.000016834 11 6 0.000509321 -0.001211859 -0.001129703 12 6 -0.006944265 0.000690024 -0.000173533 13 1 -0.000667014 -0.000094976 -0.000017599 14 1 -0.000822852 0.000276805 -0.000026791 15 1 0.000172920 -0.000259749 -0.000072829 16 1 0.000059622 -0.000045320 -0.000300783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944265 RMS 0.001547417 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985440 at pt 36 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96926 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474298 -0.015806 -0.286835 2 1 0 1.933187 0.089305 -1.254624 3 6 0 1.500166 -1.179968 0.326989 4 6 0 0.744707 1.193315 0.241287 5 1 0 0.760435 1.200329 1.325099 6 1 0 1.222692 2.103815 -0.103679 7 1 0 1.039315 -1.324304 1.284757 8 1 0 1.978314 -2.039526 -0.104020 9 6 0 -1.474298 -0.015825 0.286834 10 1 0 -1.933188 0.089280 1.254624 11 6 0 -0.744723 1.193305 -0.241287 12 6 0 -1.500151 -1.179988 -0.326989 13 1 0 -1.039297 -1.324318 -1.284757 14 1 0 -1.978287 -2.039551 0.104020 15 1 0 -0.760451 1.200319 -1.325098 16 1 0 -1.222719 2.103799 0.103680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073659 0.000000 4 C 1.507709 2.206597 2.492094 0.000000 5 H 2.141708 3.043796 2.685003 1.083948 0.000000 6 H 2.142345 2.426464 3.323507 1.084657 1.752534 7 H 2.090760 3.040684 1.072631 2.741173 2.540310 8 H 2.093536 2.420299 1.073886 3.477395 3.744631 9 C 3.003884 3.741404 3.194414 2.527465 2.747918 10 H 3.741404 4.609250 3.776165 3.068692 2.914619 11 C 2.527465 3.068692 3.315854 1.565656 2.172352 12 C 3.194414 3.776164 3.070763 3.315854 3.674989 13 H 3.004366 3.291641 3.011218 3.442376 4.052681 14 H 4.021027 4.655918 3.590019 4.229062 4.414573 15 H 2.747918 2.914619 3.674990 2.172352 3.055591 16 H 3.452409 3.982828 4.271662 2.172254 2.498204 6 7 8 9 10 6 H 0.000000 7 H 3.703159 0.000000 8 H 4.211678 1.822625 0.000000 9 C 3.452409 3.004366 4.021027 0.000000 10 H 3.982828 3.291641 4.655918 1.076218 0.000000 11 C 2.172254 3.442377 4.229062 1.507709 2.206597 12 C 4.271662 3.011218 3.590019 1.316329 2.073659 13 H 4.273597 3.305001 3.318379 2.090760 3.040684 14 H 5.239932 3.318379 3.962066 2.093536 2.420299 15 H 2.498204 4.052681 4.414573 2.141708 3.043796 16 H 2.454187 4.273597 5.239932 2.142345 2.426464 11 12 13 14 15 11 C 0.000000 12 C 2.492094 0.000000 13 H 2.741173 1.072631 0.000000 14 H 3.477395 1.073886 1.822625 0.000000 15 H 1.083948 2.685003 2.540310 3.744631 0.000000 16 H 1.084657 3.323507 3.703159 4.211678 1.752534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155736 3.2131333 2.1705802 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 225.7487864179 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000049 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=4723969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685156569 A.U. after 10 cycles NFock= 10 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 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=4700244. 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= 4.93D-02 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707559 0.000402702 0.000268299 2 1 0.000052998 0.000171308 0.000012608 3 6 0.006057542 0.000668190 0.000078186 4 6 -0.000472799 -0.001115094 0.001131730 5 1 -0.000169187 -0.000248578 0.000063266 6 1 -0.000057249 -0.000049564 0.000296709 7 1 0.000612091 -0.000076807 0.000014817 8 1 0.000696877 0.000247899 -0.000000149 9 6 -0.001707563 0.000402678 -0.000268299 10 1 -0.000053000 0.000171308 -0.000012608 11 6 0.000472815 -0.001115088 -0.001131730 12 6 -0.006057552 0.000668111 -0.000078187 13 1 -0.000612090 -0.000076815 -0.000014817 14 1 -0.000696880 0.000247890 0.000000149 15 1 0.000169191 -0.000248576 -0.000063266 16 1 0.000057250 -0.000049564 -0.000296709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057552 RMS 0.001356965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007808692 at pt 72 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.28354 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481746 -0.013425 -0.285818 2 1 0 1.935718 0.098733 -1.255208 3 6 0 1.527396 -1.177184 0.327509 4 6 0 0.742401 1.188099 0.246613 5 1 0 0.750843 1.186576 1.330579 6 1 0 1.220430 2.102711 -0.087594 7 1 0 1.071776 -1.328566 1.286915 8 1 0 2.016754 -2.029242 -0.105686 9 6 0 -1.481746 -0.013444 0.285818 10 1 0 -1.935720 0.098708 1.255208 11 6 0 -0.742417 1.188089 -0.246613 12 6 0 -1.527380 -1.177203 -0.327509 13 1 0 -1.071759 -1.328579 -1.286915 14 1 0 -2.016728 -2.029268 0.105685 15 1 0 -0.750859 1.186567 -1.330579 16 1 0 -1.220457 2.102696 0.087595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073568 0.000000 4 C 1.507903 2.205944 2.493456 0.000000 5 H 2.141719 3.045262 2.682638 1.084000 0.000000 6 H 2.141404 2.427115 3.320279 1.084768 1.752435 7 H 2.090732 3.040718 1.072831 2.743049 2.535911 8 H 2.093370 2.419968 1.073840 3.478415 3.742576 9 C 3.018120 3.750521 3.226602 2.528255 2.741538 10 H 3.750521 4.614132 3.805482 3.062086 2.899441 11 C 2.528255 3.062085 3.328090 1.564595 2.171949 12 C 3.226602 3.805482 3.124213 3.328090 3.677909 13 H 3.041745 3.329136 3.063477 3.460716 4.061916 14 H 4.056626 4.690656 3.651858 4.240767 4.416047 15 H 2.741538 2.899441 3.677909 2.171949 3.055629 16 H 3.452434 3.972458 4.285541 2.171310 2.504059 6 7 8 9 10 6 H 0.000000 7 H 3.699329 0.000000 8 H 4.208028 1.822983 0.000000 9 C 3.452434 3.041745 4.056626 0.000000 10 H 3.972458 3.329136 4.690656 1.076284 0.000000 11 C 2.171310 3.460716 4.240767 1.507903 2.205944 12 C 4.285541 3.063477 3.651858 1.316279 2.073568 13 H 4.297238 3.349530 3.380110 2.090732 3.040718 14 H 5.252599 3.380110 4.039017 2.093370 2.419968 15 H 2.504059 4.061917 4.416047 2.141719 3.045262 16 H 2.447165 4.297238 5.252599 2.141404 2.427115 11 12 13 14 15 11 C 0.000000 12 C 2.493456 0.000000 13 H 2.743049 1.072831 0.000000 14 H 3.478415 1.073840 1.822983 0.000000 15 H 1.084000 2.682638 2.535911 3.742576 0.000000 16 H 1.084768 3.320279 3.699329 4.208028 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387294 3.1540532 2.1494548 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 225.3004212745 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000024 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686061926 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=4700118. 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= 4.91D-02 4.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439908 0.000348515 0.000274888 2 1 0.000019008 0.000147529 0.000011482 3 6 0.005277090 0.000645522 0.000015496 4 6 -0.000438403 -0.001015839 0.001100909 5 1 -0.000161449 -0.000233960 0.000050592 6 1 -0.000055858 -0.000054447 0.000286084 7 1 0.000559413 -0.000059738 0.000010323 8 1 0.000590409 0.000222467 -0.000018011 9 6 -0.001439912 0.000348495 -0.000274888 10 1 -0.000019010 0.000147529 -0.000011482 11 6 0.000438417 -0.001015834 -0.001100909 12 6 -0.005277100 0.000645453 -0.000015497 13 1 -0.000559412 -0.000059745 -0.000010324 14 1 -0.000590412 0.000222459 0.000018011 15 1 0.000161452 -0.000233958 -0.000050592 16 1 0.000055858 -0.000054447 -0.000286084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277100 RMS 0.001188130 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009077500 at pt 72 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59783 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488855 -0.010999 -0.284662 2 1 0 1.936745 0.108070 -1.256131 3 6 0 1.554435 -1.174189 0.327829 4 6 0 0.739964 1.182675 0.252404 5 1 0 0.740497 1.171974 1.336398 6 1 0 1.218132 2.101464 -0.070287 7 1 0 1.105335 -1.332518 1.289394 8 1 0 2.054012 -2.018735 -0.108299 9 6 0 -1.488855 -0.011018 0.284662 10 1 0 -1.936746 0.108045 1.256131 11 6 0 -0.739979 1.182666 -0.252404 12 6 0 -1.554420 -1.174209 -0.327829 13 1 0 -1.105318 -1.332532 -1.289394 14 1 0 -2.053986 -2.018762 0.108299 15 1 0 -0.740512 1.171965 -1.336398 16 1 0 -1.218159 2.101448 0.070287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316229 2.073470 0.000000 4 C 1.508024 2.205162 2.494767 0.000000 5 H 2.141799 3.046984 2.680334 1.084047 0.000000 6 H 2.140501 2.428220 3.316851 1.084872 1.752384 7 H 2.090730 3.040762 1.073017 2.745003 2.531363 8 H 2.093206 2.419622 1.073798 3.479347 3.740735 9 C 3.031648 3.758053 3.258288 2.528553 2.734159 10 H 3.758053 4.616860 3.833303 3.054026 2.882016 11 C 2.528553 3.054026 3.340026 1.563670 2.171685 12 C 3.258288 3.833303 3.177241 3.340026 3.679792 13 H 3.079881 3.366094 3.116852 3.479724 4.071163 14 H 4.091119 4.723453 3.712438 4.251602 4.415671 15 H 2.734159 2.882016 3.679792 2.171685 3.055688 16 H 3.452006 3.960601 4.299233 2.170612 2.510636 6 7 8 9 10 6 H 0.000000 7 H 3.695089 0.000000 8 H 4.204305 1.823301 0.000000 9 C 3.452006 3.079882 4.091119 0.000000 10 H 3.960601 3.366094 4.723454 1.076352 0.000000 11 C 2.170612 3.479724 4.251602 1.508024 2.205162 12 C 4.299233 3.116852 3.712438 1.316229 2.073470 13 H 4.321686 3.396635 3.441980 2.090730 3.040762 14 H 5.264495 3.441980 4.113704 2.093206 2.419622 15 H 2.510636 4.071163 4.415672 2.141799 3.046984 16 H 2.440343 4.321686 5.264495 2.140501 2.428220 11 12 13 14 15 11 C 0.000000 12 C 2.494767 0.000000 13 H 2.745003 1.073017 0.000000 14 H 3.479347 1.073798 1.823301 0.000000 15 H 1.084047 2.680334 2.531363 3.740735 0.000000 16 H 1.084872 3.316851 3.695090 4.204305 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631199 3.0971926 2.1290939 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 224.8748036583 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686856279 A.U. after 9 cycles NFock= 9 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 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=4700118. 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= 4.89D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207255 0.000288738 0.000273802 2 1 -0.000006535 0.000124159 0.000012830 3 6 0.004588981 0.000622730 -0.000019470 4 6 -0.000401909 -0.000916960 0.001038358 5 1 -0.000149690 -0.000216003 0.000036016 6 1 -0.000055087 -0.000059210 0.000268818 7 1 0.000508450 -0.000043546 0.000004717 8 1 0.000500270 0.000200134 -0.000027829 9 6 -0.001207258 0.000288721 -0.000273802 10 1 0.000006534 0.000124159 -0.000012830 11 6 0.000401922 -0.000916955 -0.001038359 12 6 -0.004588991 0.000622670 0.000019469 13 1 -0.000508450 -0.000043553 -0.000004717 14 1 -0.000500273 0.000200127 0.000027829 15 1 0.000149693 -0.000216001 -0.000036016 16 1 0.000055087 -0.000059210 -0.000268819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588991 RMS 0.001038019 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010815813 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91213 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495629 -0.008583 -0.283388 2 1 0 1.936409 0.117168 -1.257342 3 6 0 1.581317 -1.170963 0.328043 4 6 0 0.737419 1.177067 0.258521 5 1 0 0.729622 1.156722 1.342390 6 1 0 1.215764 2.100023 -0.052114 7 1 0 1.139879 -1.336057 1.292205 8 1 0 2.090274 -2.008003 -0.111604 9 6 0 -1.495629 -0.008602 0.283388 10 1 0 -1.936411 0.117143 1.257342 11 6 0 -0.737435 1.177058 -0.258521 12 6 0 -1.581302 -1.170984 -0.328043 13 1 0 -1.139861 -1.336072 -1.292205 14 1 0 -2.090248 -2.008030 0.111604 15 1 0 -0.729637 1.156713 -1.342390 16 1 0 -1.215792 2.100007 0.052115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073360 0.000000 4 C 1.508083 2.204269 2.496046 0.000000 5 H 2.141928 3.048871 2.678135 1.084088 0.000000 6 H 2.139633 2.429735 3.313231 1.084968 1.752368 7 H 2.090752 3.040808 1.073188 2.747048 2.526812 8 H 2.093035 2.419244 1.073761 3.480213 3.739112 9 C 3.044481 3.764114 3.289480 2.528426 2.726024 10 H 3.764114 4.617615 3.859692 3.044742 2.862811 11 C 2.528426 3.044741 3.351697 1.562858 2.171539 12 C 3.289480 3.859692 3.229956 3.351697 3.680888 13 H 3.118613 3.402434 3.171321 3.499257 4.080451 14 H 4.124600 4.754413 3.771991 4.261705 4.413860 15 H 2.726024 2.862811 3.680888 2.171539 3.055728 16 H 3.451161 3.947492 4.312679 2.170128 2.517782 6 7 8 9 10 6 H 0.000000 7 H 3.690474 0.000000 8 H 4.200498 1.823580 0.000000 9 C 3.451161 3.118614 4.124600 0.000000 10 H 3.947492 3.402435 4.754414 1.076423 0.000000 11 C 2.170128 3.499257 4.261705 1.508083 2.204269 12 C 4.312679 3.171321 3.771991 1.316176 2.073360 13 H 4.346670 3.446214 3.504152 2.090752 3.040808 14 H 5.275663 3.504152 4.186476 2.093035 2.419244 15 H 2.517782 4.080451 4.413860 2.141928 3.048871 16 H 2.433789 4.346670 5.275663 2.139633 2.429735 11 12 13 14 15 11 C 0.000000 12 C 2.496046 0.000000 13 H 2.747048 1.073188 0.000000 14 H 3.480213 1.073761 1.823580 0.000000 15 H 1.084088 2.678135 2.526812 3.739112 0.000000 16 H 1.084968 3.313231 3.690474 4.200498 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): 4.7887783 3.0423394 2.1094145 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 224.4699175959 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000016 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=4723795. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687551078 A.U. after 9 cycles NFock= 9 Conv=0.53D-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=4700012. 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= 4.87D-02 4.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010808 0.000224966 0.000265275 2 1 -0.000024049 0.000101341 0.000015741 3 6 0.003980142 0.000599982 -0.000031422 4 6 -0.000361174 -0.000820262 0.000947670 5 1 -0.000134331 -0.000195138 0.000021050 6 1 -0.000054342 -0.000063039 0.000245414 7 1 0.000458795 -0.000028148 -0.000001222 8 1 0.000423711 0.000180335 -0.000030885 9 6 -0.001010810 0.000224952 -0.000265274 10 1 0.000024048 0.000101341 -0.000015741 11 6 0.000361185 -0.000820258 -0.000947670 12 6 -0.003980151 0.000599930 0.000031421 13 1 -0.000458795 -0.000028154 0.000001222 14 1 -0.000423714 0.000180330 0.000030885 15 1 0.000134333 -0.000195137 -0.000021050 16 1 0.000054343 -0.000063039 -0.000245415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980151 RMS 0.000903827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012977593 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22644 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502108 -0.006238 -0.282028 2 1 0 1.934908 0.125860 -1.258794 3 6 0 1.608101 -1.167478 0.328269 4 6 0 0.734810 1.171295 0.264792 5 1 0 0.718502 1.141061 1.348371 6 1 0 1.213294 2.098340 -0.033512 7 1 0 1.175302 -1.339049 1.295385 8 1 0 2.125756 -1.997042 -0.115294 9 6 0 -1.502108 -0.006258 0.282028 10 1 0 -1.934910 0.125835 1.258794 11 6 0 -0.734825 1.171286 -0.264792 12 6 0 -1.608086 -1.167499 -0.328269 13 1 0 -1.175285 -1.339064 -1.295385 14 1 0 -2.125730 -1.997069 0.115293 15 1 0 -0.718517 1.141052 -1.348371 16 1 0 -1.213321 2.098325 0.033513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073233 0.000000 4 C 1.508092 2.203290 2.497304 0.000000 5 H 2.142086 3.050834 2.676069 1.084123 0.000000 6 H 2.138790 2.431609 3.309430 1.085056 1.752371 7 H 2.090794 3.040854 1.073343 2.749178 2.522383 8 H 2.092854 2.418828 1.073727 3.481028 3.737695 9 C 3.056709 3.768907 3.320236 2.527989 2.717450 10 H 3.768907 4.616680 3.884772 3.034540 2.842411 11 C 2.527989 3.034539 3.363159 1.562142 2.171490 12 C 3.320236 3.884772 3.282514 3.363159 3.681519 13 H 3.157807 3.438115 3.226907 3.519164 4.089853 14 H 4.157220 4.783693 3.830805 4.271249 4.411122 15 H 2.717450 2.842411 3.681519 2.171490 3.055722 16 H 3.449972 3.933449 4.325826 2.169813 2.525301 6 7 8 9 10 6 H 0.000000 7 H 3.685520 0.000000 8 H 4.196597 1.823823 0.000000 9 C 3.449972 3.157807 4.157220 0.000000 10 H 3.933449 3.438116 4.783694 1.076493 0.000000 11 C 2.169813 3.519164 4.271249 1.508092 2.203290 12 C 4.325826 3.226907 3.830805 1.316121 2.073233 13 H 4.371885 3.498193 3.566850 2.090794 3.040854 14 H 5.286171 3.566850 4.257734 2.092854 2.418828 15 H 2.525301 4.089853 4.411122 2.142086 3.050834 16 H 2.427541 4.371885 5.286171 2.138790 2.431609 11 12 13 14 15 11 C 0.000000 12 C 2.497304 0.000000 13 H 2.749178 1.073343 0.000000 14 H 3.481028 1.073727 1.823823 0.000000 15 H 1.084123 2.676069 2.522384 3.737695 0.000000 16 H 1.085056 3.309430 3.685520 4.196597 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157779 2.9891952 2.0902918 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 224.0826293518 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000028 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688155768 A.U. after 9 cycles NFock= 9 Conv=0.50D-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=4699898. 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= 4.85D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000847480 0.000158690 0.000249924 2 1 -0.000034705 0.000079193 0.000019197 3 6 0.003438689 0.000577338 -0.000025032 4 6 -0.000315712 -0.000726849 0.000834862 5 1 -0.000116207 -0.000172080 0.000007236 6 1 -0.000052978 -0.000065169 0.000216965 7 1 0.000410436 -0.000013494 -0.000006683 8 1 0.000358235 0.000162402 -0.000028709 9 6 -0.000847482 0.000158678 -0.000249924 10 1 0.000034704 0.000079193 -0.000019196 11 6 0.000315721 -0.000726845 -0.000834862 12 6 -0.003438698 0.000577293 0.000025032 13 1 -0.000410436 -0.000013499 0.000006683 14 1 -0.000358237 0.000162397 0.000028709 15 1 0.000116209 -0.000172079 -0.000007236 16 1 0.000052979 -0.000065168 -0.000216966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438698 RMS 0.000783122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015487811 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54075 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508344 -0.004038 -0.280626 2 1 0 1.932436 0.133943 -1.260470 3 6 0 1.634859 -1.163696 0.328645 4 6 0 0.732194 1.165378 0.271031 5 1 0 0.707459 1.125255 1.354157 6 1 0 1.210701 2.096376 -0.014969 7 1 0 1.211538 -1.341318 1.299013 8 1 0 2.160672 -1.985853 -0.119020 9 6 0 -1.508344 -0.004058 0.280626 10 1 0 -1.932438 0.133918 1.260470 11 6 0 -0.732209 1.165369 -0.271030 12 6 0 -1.634844 -1.163718 -0.328645 13 1 0 -1.211520 -1.341333 -1.299013 14 1 0 -2.160646 -1.985881 0.119020 15 1 0 -0.707473 1.125246 -1.354157 16 1 0 -1.210728 2.096360 0.014970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073091 0.000000 4 C 1.508068 2.202257 2.498542 0.000000 5 H 2.142250 3.052793 2.674144 1.084151 0.000000 6 H 2.137967 2.433786 3.305458 1.085136 1.752380 7 H 2.090854 3.040895 1.073482 2.751371 2.518158 8 H 2.092663 2.418375 1.073697 3.481803 3.736452 9 C 3.068453 3.772663 3.350640 2.527386 2.708800 10 H 3.772663 4.614368 3.908670 3.023766 2.821450 11 C 2.527386 3.023766 3.374487 1.561508 2.171517 12 C 3.350640 3.908670 3.335114 3.374487 3.682064 13 H 3.197363 3.473095 3.283702 3.539303 4.099494 14 H 4.189141 4.811441 3.889189 4.280429 4.408034 15 H 2.708800 2.821450 3.682064 2.171517 3.055650 16 H 3.448536 3.918840 4.338632 2.169617 2.532964 6 7 8 9 10 6 H 0.000000 7 H 3.680256 0.000000 8 H 4.192596 1.824034 0.000000 9 C 3.448536 3.197363 4.189141 0.000000 10 H 3.918840 3.473095 4.811441 1.076563 0.000000 11 C 2.169617 3.539303 4.280429 1.508068 2.202257 12 C 4.338632 3.283702 3.889189 1.316064 2.073091 13 H 4.397018 3.552598 3.630354 2.090854 3.040895 14 H 5.296108 3.630354 4.327869 2.092663 2.418375 15 H 2.532964 4.099494 4.408034 2.142250 3.052793 16 H 2.421614 4.397018 5.296108 2.137967 2.433786 11 12 13 14 15 11 C 0.000000 12 C 2.498542 0.000000 13 H 2.751371 1.073482 0.000000 14 H 3.481803 1.073697 1.824034 0.000000 15 H 1.084151 2.674144 2.518158 3.736452 0.000000 16 H 1.085136 3.305458 3.680256 4.192596 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): 4.8442166 2.9374284 2.0715834 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 223.7092116443 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000031 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=4723565. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688678337 A.U. after 9 cycles NFock= 9 Conv=0.52D-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=4699696. 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= 4.83D-02 4.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711306 0.000091241 0.000228807 2 1 -0.000040216 0.000057788 0.000022375 3 6 0.002954371 0.000554991 -0.000004990 4 6 -0.000266536 -0.000637332 0.000707718 5 1 -0.000096461 -0.000147763 -0.000004105 6 1 -0.000050425 -0.000065041 0.000185059 7 1 0.000363739 0.000000484 -0.000011104 8 1 0.000301725 0.000145657 -0.000022959 9 6 -0.000711306 0.000091231 -0.000228807 10 1 0.000040215 0.000057789 -0.000022375 11 6 0.000266545 -0.000637329 -0.000707718 12 6 -0.002954379 0.000554953 0.000004990 13 1 -0.000363739 0.000000480 0.000011104 14 1 -0.000301727 0.000145653 0.000022959 15 1 0.000096463 -0.000147762 0.000004105 16 1 0.000050426 -0.000065040 -0.000185059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954379 RMS 0.000674040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018285930 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85506 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514379 -0.002070 -0.279240 2 1 0 1.929119 0.141163 -1.262403 3 6 0 1.661670 -1.159572 0.329335 4 6 0 0.729642 1.159340 0.277040 5 1 0 0.696837 1.109586 1.359575 6 1 0 1.207988 2.094095 0.002995 7 1 0 1.248575 -1.342637 1.303231 8 1 0 2.195200 -1.974456 -0.122412 9 6 0 -1.514379 -0.002089 0.279240 10 1 0 -1.929121 0.141138 1.262403 11 6 0 -0.729657 1.159331 -0.277040 12 6 0 -1.661655 -1.159593 -0.329335 13 1 0 -1.248558 -1.342653 -1.303231 14 1 0 -2.195174 -1.974484 0.122411 15 1 0 -0.696851 1.109577 -1.359574 16 1 0 -1.208015 2.094079 -0.002995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072937 0.000000 4 C 1.508023 2.201207 2.499753 0.000000 5 H 2.142398 3.054689 2.672335 1.084174 0.000000 6 H 2.137156 2.436227 3.301314 1.085211 1.752381 7 H 2.090930 3.040934 1.073608 2.753588 2.514157 8 H 2.092467 2.417896 1.073669 3.482542 3.735330 9 C 3.079818 3.775561 3.380763 2.526767 2.700448 10 H 3.775561 4.610928 3.931442 3.012755 2.800534 11 C 2.526767 3.012755 3.385770 1.560947 2.171604 12 C 3.380763 3.931442 3.387968 3.385770 3.682943 13 H 3.237212 3.507279 3.341887 3.559564 4.109570 14 H 4.220489 4.837713 3.947422 4.289442 4.405200 15 H 2.700448 2.800533 3.682943 2.171604 3.055509 16 H 3.446967 3.904049 4.351066 2.169486 2.540528 6 7 8 9 10 6 H 0.000000 7 H 3.674695 0.000000 8 H 4.188486 1.824212 0.000000 9 C 3.446967 3.237212 4.220489 0.000000 10 H 3.904049 3.507279 4.837713 1.076631 0.000000 11 C 2.169486 3.559564 4.289442 1.508023 2.201207 12 C 4.351066 3.341887 3.947422 1.316005 2.072937 13 H 4.421773 3.609614 3.694993 2.090930 3.040934 14 H 5.305573 3.694993 4.397194 2.092467 2.417896 15 H 2.540528 4.109570 4.405200 2.142398 3.054689 16 H 2.416010 4.421773 5.305573 2.137156 2.436227 11 12 13 14 15 11 C 0.000000 12 C 2.499753 0.000000 13 H 2.753588 1.073608 0.000000 14 H 3.482542 1.073669 1.824212 0.000000 15 H 1.084174 2.672335 2.514157 3.735330 0.000000 16 H 1.085211 3.301314 3.674695 4.188486 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741947 2.8867352 2.0531586 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 223.3460266582 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: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000068 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=4723509. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689125933 A.U. after 9 cycles NFock= 9 Conv=0.65D-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=4699620. 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= 4.81D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595250 0.000023700 0.000203478 2 1 -0.000042566 0.000037128 0.000024927 3 6 0.002518992 0.000533451 0.000023979 4 6 -0.000215714 -0.000552046 0.000574879 5 1 -0.000076393 -0.000123204 -0.000012070 6 1 -0.000046313 -0.000062380 0.000151570 7 1 0.000319404 0.000013888 -0.000014374 8 1 0.000252518 0.000129484 -0.000015309 9 6 -0.000595250 0.000023692 -0.000203478 10 1 0.000042565 0.000037129 -0.000024927 11 6 0.000215721 -0.000552043 -0.000574879 12 6 -0.002519000 0.000533419 -0.000023979 13 1 -0.000319405 0.000013884 0.000014374 14 1 -0.000252520 0.000129481 0.000015309 15 1 0.000076394 -0.000123203 0.000012070 16 1 0.000046314 -0.000062380 -0.000151570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519000 RMS 0.000575387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021389939 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.16937 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520217 -0.000437 -0.277942 2 1 0 1.924949 0.147191 -1.264690 3 6 0 1.688599 -1.155049 0.330529 4 6 0 0.727231 1.153213 0.282622 5 1 0 0.686989 1.094357 1.364467 6 1 0 1.205193 2.091474 0.019844 7 1 0 1.286480 -1.342706 1.308262 8 1 0 2.229437 -1.962896 -0.125085 9 6 0 -1.520217 -0.000457 0.277942 10 1 0 -1.924951 0.147166 1.264690 11 6 0 -0.727246 1.153204 -0.282622 12 6 0 -1.688584 -1.155071 -0.330529 13 1 0 -1.286463 -1.342722 -1.308262 14 1 0 -2.229412 -1.962925 0.125085 15 1 0 -0.687003 1.094348 -1.364466 16 1 0 -1.205220 2.091458 -0.019843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072780 0.000000 4 C 1.507968 2.200178 2.500920 0.000000 5 H 2.142510 3.056490 2.670595 1.084191 0.000000 6 H 2.136354 2.438916 3.296987 1.085280 1.752366 7 H 2.091019 3.040973 1.073721 2.755777 2.510343 8 H 2.092272 2.417412 1.073642 3.483244 3.734261 9 C 3.090832 3.777655 3.410622 2.526261 2.692751 10 H 3.777655 4.606462 3.952994 3.001775 2.780172 11 C 2.526261 3.001775 3.397100 1.560449 2.171733 12 C 3.410622 3.952994 3.441273 3.397100 3.684601 13 H 3.277306 3.540467 3.401742 3.579884 4.120358 14 H 4.251294 4.862384 4.005706 4.298473 4.403230 15 H 2.692751 2.780172 3.684601 2.171733 3.055312 16 H 3.445381 3.889444 4.363114 2.169367 2.547740 6 7 8 9 10 6 H 0.000000 7 H 3.668817 0.000000 8 H 4.184256 1.824360 0.000000 9 C 3.445381 3.277306 4.251294 0.000000 10 H 3.889444 3.540467 4.862384 1.076696 0.000000 11 C 2.169367 3.579884 4.298473 1.507968 2.200178 12 C 4.363114 3.401742 4.005706 1.315948 2.072780 13 H 4.445888 3.669637 3.761127 2.091019 3.040973 14 H 5.314672 3.761127 4.465862 2.092272 2.417412 15 H 2.547740 4.120358 4.403230 2.142510 3.056490 16 H 2.410740 4.445888 5.314672 2.136354 2.438916 11 12 13 14 15 11 C 0.000000 12 C 2.500920 0.000000 13 H 2.755777 1.073721 0.000000 14 H 3.483244 1.073642 1.824360 0.000000 15 H 1.084191 2.670595 2.510343 3.734261 0.000000 16 H 1.085280 3.296987 3.668817 4.184256 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): 4.9057847 2.8369012 2.0349295 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 222.9902423959 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 -0.000082 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=4723481. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689505403 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4699582. 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= 4.79D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492986 -0.000043268 0.000176045 2 1 -0.000043659 0.000017151 0.000027151 3 6 0.002126675 0.000513617 0.000057241 4 6 -0.000165943 -0.000471279 0.000444680 5 1 -0.000057274 -0.000099359 -0.000016241 6 1 -0.000040526 -0.000057182 0.000118378 7 1 0.000278359 0.000026908 -0.000017091 8 1 0.000209452 0.000113431 -0.000007290 9 6 -0.000492985 -0.000043275 -0.000176045 10 1 0.000043658 0.000017152 -0.000027151 11 6 0.000165949 -0.000471277 -0.000444680 12 6 -0.002126682 0.000513589 -0.000057241 13 1 -0.000278359 0.000026905 0.000017091 14 1 -0.000209454 0.000113428 0.000007290 15 1 0.000057275 -0.000099358 0.000016241 16 1 0.000040526 -0.000057182 -0.000118378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126682 RMS 0.000486641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025001452 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48365 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525792 0.000727 -0.276815 2 1 0 1.919731 0.151596 -1.267503 3 6 0 1.715679 -1.150065 0.332444 4 6 0 0.725044 1.147051 0.287581 5 1 0 0.678272 1.079901 1.368694 6 1 0 1.202397 2.088500 0.035021 7 1 0 1.325399 -1.341141 1.314419 8 1 0 2.263367 -1.951261 -0.126656 9 6 0 -1.525792 0.000707 0.276815 10 1 0 -1.919733 0.151571 1.267503 11 6 0 -0.725059 1.147041 -0.287580 12 6 0 -1.715664 -1.150088 -0.332444 13 1 0 -1.325382 -1.341158 -1.314420 14 1 0 -2.263341 -1.951290 0.126655 15 1 0 -0.678286 1.079892 -1.368694 16 1 0 -1.202424 2.088485 -0.035020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 C 1.507912 2.199202 2.502022 0.000000 5 H 2.142571 3.058187 2.668853 1.084207 0.000000 6 H 2.135562 2.441870 3.292450 1.085348 1.752332 7 H 2.091122 3.041022 1.073827 2.757883 2.506624 8 H 2.092085 2.416946 1.073615 3.483901 3.733167 9 C 3.101398 3.778798 3.440132 2.525962 2.686030 10 H 3.778798 4.600841 3.973011 2.990998 2.760736 11 C 2.525962 2.990998 3.408567 1.560002 2.171886 12 C 3.440132 3.973011 3.495168 3.408567 3.687499 13 H 3.317600 3.572292 3.463630 3.600254 4.132221 14 H 4.281435 4.885069 4.064101 4.307675 4.402711 15 H 2.686030 2.760736 3.687499 2.171886 3.055085 16 H 3.443888 3.875358 4.374765 2.169217 2.554344 6 7 8 9 10 6 H 0.000000 7 H 3.662571 0.000000 8 H 4.179888 1.824480 0.000000 9 C 3.443888 3.317600 4.281435 0.000000 10 H 3.875358 3.572292 4.885069 1.076760 0.000000 11 C 2.169217 3.600254 4.307675 1.507912 2.199202 12 C 4.374765 3.463630 4.064101 1.315894 2.072629 13 H 4.469140 3.733288 3.829115 2.091122 3.041022 14 H 5.323500 3.829115 4.533790 2.092085 2.416946 15 H 2.554344 4.132221 4.402711 2.142571 3.058187 16 H 2.405842 4.469140 5.323500 2.135562 2.441870 11 12 13 14 15 11 C 0.000000 12 C 2.502022 0.000000 13 H 2.757883 1.073827 0.000000 14 H 3.483901 1.073615 1.824480 0.000000 15 H 1.084207 2.668853 2.506624 3.733167 0.000000 16 H 1.085348 3.292450 3.662571 4.179888 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9389935 2.7878551 2.0168777 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 222.6404763236 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 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=4723397. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689823718 A.U. after 9 cycles NFock= 9 Conv=0.93D-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=4699476. 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= 4.76D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400490 -0.000109406 0.000148921 2 1 -0.000045036 -0.000002323 0.000030204 3 6 0.001773860 0.000496880 0.000090448 4 6 -0.000119903 -0.000395438 0.000324154 5 1 -0.000040161 -0.000077024 -0.000016717 6 1 -0.000033231 -0.000049695 0.000087130 7 1 0.000241593 0.000039842 -0.000020678 8 1 0.000171931 0.000097179 -0.000000162 9 6 -0.000400488 -0.000109411 -0.000148921 10 1 0.000045036 -0.000002322 -0.000030204 11 6 0.000119908 -0.000395436 -0.000324154 12 6 -0.001773866 0.000496858 -0.000090448 13 1 -0.000241593 0.000039839 0.000020678 14 1 -0.000171932 0.000097176 0.000000162 15 1 0.000040162 -0.000077023 0.000016717 16 1 0.000033232 -0.000049695 -0.000087130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773866 RMS 0.000407908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029716783 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79789 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530959 0.001260 -0.275950 2 1 0 1.913065 0.153832 -1.271072 3 6 0 1.742886 -1.144553 0.335319 4 6 0 0.723166 1.140934 0.291720 5 1 0 0.671040 1.066603 1.372134 6 1 0 1.199729 2.085173 0.047943 7 1 0 1.365538 -1.337469 1.322088 8 1 0 2.296816 -1.939693 -0.126745 9 6 0 -1.530959 0.001240 0.275950 10 1 0 -1.913067 0.153807 1.271072 11 6 0 -0.723181 1.140925 -0.291720 12 6 0 -1.742871 -1.144576 -0.335319 13 1 0 -1.365521 -1.337486 -1.322089 14 1 0 -2.296791 -1.939722 0.126744 15 1 0 -0.671054 1.066594 -1.372134 16 1 0 -1.199756 2.085158 -0.047943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 C 1.507858 2.198306 2.503034 0.000000 5 H 2.142568 3.059790 2.667030 1.084222 0.000000 6 H 2.134787 2.445144 3.287664 1.085416 1.752278 7 H 2.091240 3.041092 1.073928 2.759852 2.502877 8 H 2.091912 2.416525 1.073587 3.484501 3.731970 9 C 3.111259 3.778605 3.469067 2.525911 2.680562 10 H 3.778605 4.593667 3.990910 2.980482 2.742447 11 C 2.525911 2.980482 3.420244 1.559590 2.172046 12 C 3.469067 3.990910 3.549684 3.420244 3.692109 13 H 3.358011 3.602188 3.527948 3.620712 4.145607 14 H 4.310596 4.905073 4.122473 4.317152 4.404203 15 H 2.680562 2.742447 3.692109 2.172046 3.054868 16 H 3.442589 3.862087 4.386008 2.168999 2.560068 6 7 8 9 10 6 H 0.000000 7 H 3.655874 0.000000 8 H 4.175363 1.824574 0.000000 9 C 3.442589 3.358011 4.310596 0.000000 10 H 3.862087 3.602188 4.905073 1.076824 0.000000 11 C 2.168999 3.620712 4.317152 1.507858 2.198306 12 C 4.386008 3.527948 4.122473 1.315846 2.072500 13 H 4.491335 3.801362 3.899258 2.091240 3.041092 14 H 5.332133 3.899258 4.600596 2.091912 2.416525 15 H 2.560068 4.145607 4.404203 2.142568 3.059790 16 H 2.401400 4.491335 5.332133 2.134787 2.445144 11 12 13 14 15 11 C 0.000000 12 C 2.503034 0.000000 13 H 2.759852 1.073928 0.000000 14 H 3.484501 1.073587 1.824574 0.000000 15 H 1.084222 2.667030 2.502877 3.731970 0.000000 16 H 1.085416 3.287664 3.655874 4.175363 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737172 2.7397118 1.9990738 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 222.2972604783 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000035 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=4723369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690088249 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4699438. 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= 4.73D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316913 -0.000174724 0.000124496 2 1 -0.000047718 -0.000021549 0.000036203 3 6 0.001459051 0.000484957 0.000119889 4 6 -0.000079818 -0.000325195 0.000218312 5 1 -0.000025763 -0.000056803 -0.000014103 6 1 -0.000024882 -0.000040408 0.000059085 7 1 0.000210052 0.000053113 -0.000027545 8 1 0.000139823 0.000080621 0.000005272 9 6 -0.000316911 -0.000174728 -0.000124496 10 1 0.000047718 -0.000021548 -0.000036203 11 6 0.000079822 -0.000325193 -0.000218312 12 6 -0.001459058 0.000484938 -0.000119889 13 1 -0.000210053 0.000053111 0.000027545 14 1 -0.000139824 0.000080619 -0.000005272 15 1 0.000025763 -0.000056803 0.000014103 16 1 0.000024883 -0.000040408 -0.000059085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459058 RMS 0.000339871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036925307 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11208 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535490 0.000974 -0.275435 2 1 0 1.904391 0.153250 -1.275645 3 6 0 1.770102 -1.138455 0.339387 4 6 0 0.721681 1.134981 0.294847 5 1 0 0.665643 1.054916 1.374674 6 1 0 1.197359 2.081509 0.057999 7 1 0 1.407087 -1.331157 1.331672 8 1 0 2.329441 -1.928396 -0.125002 9 6 0 -1.535490 0.000954 0.275435 10 1 0 -1.904393 0.153225 1.275645 11 6 0 -0.721695 1.134972 -0.294847 12 6 0 -1.770087 -1.138477 -0.339388 13 1 0 -1.407070 -1.331175 -1.331672 14 1 0 -2.329417 -1.928426 0.125002 15 1 0 -0.665657 1.054907 -1.374674 16 1 0 -1.197386 2.081494 -0.057999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 C 1.507806 2.197509 2.503933 0.000000 5 H 2.142495 3.061322 2.665055 1.084241 0.000000 6 H 2.134043 2.448813 3.282587 1.085487 1.752212 7 H 2.091375 3.041197 1.074031 2.761635 2.498986 8 H 2.091759 2.416174 1.073557 3.485032 3.730603 9 C 3.119996 3.776484 3.497039 2.526107 2.676593 10 H 3.776484 4.584313 4.005862 2.970198 2.725425 11 C 2.526107 2.970198 3.432168 1.559190 2.172192 12 C 3.497039 4.005862 3.604674 3.432168 3.698887 13 H 3.398369 3.629384 3.594996 3.641300 4.160995 14 H 4.338253 4.921414 4.180439 4.326951 4.408219 15 H 2.676593 2.725425 3.698887 2.172192 3.054713 16 H 3.441577 3.849910 4.396813 2.168687 2.564623 6 7 8 9 10 6 H 0.000000 7 H 3.648632 0.000000 8 H 4.170664 1.824645 0.000000 9 C 3.441577 3.398369 4.338253 0.000000 10 H 3.849910 3.629384 4.921414 1.076892 0.000000 11 C 2.168687 3.641300 4.326951 1.507806 2.197509 12 C 4.396813 3.594996 4.180439 1.315806 2.072405 13 H 4.512278 3.874645 3.971680 2.091375 3.041197 14 H 5.340619 3.971680 4.665561 2.091759 2.416174 15 H 2.564623 4.160995 4.408219 2.142495 3.061322 16 H 2.397553 4.512278 5.340619 2.134043 2.448813 11 12 13 14 15 11 C 0.000000 12 C 2.503933 0.000000 13 H 2.761635 1.074031 0.000000 14 H 3.485032 1.073557 1.824645 0.000000 15 H 1.084241 2.665056 2.498986 3.730603 0.000000 16 H 1.085487 3.282587 3.648632 4.170664 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096938 2.6928016 1.9816851 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 221.9632506481 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690306896 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4699248. 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= 4.70D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244357 -0.000238826 0.000104606 2 1 -0.000052269 -0.000040758 0.000048121 3 6 0.001182369 0.000479274 0.000142899 4 6 -0.000047081 -0.000261459 0.000130056 5 1 -0.000014356 -0.000039162 -0.000009597 6 1 -0.000016280 -0.000030188 0.000035126 7 1 0.000184566 0.000067181 -0.000040898 8 1 0.000113170 0.000063948 0.000008817 9 6 -0.000244354 -0.000238829 -0.000104606 10 1 0.000052269 -0.000040757 -0.000048121 11 6 0.000047085 -0.000261458 -0.000130056 12 6 -0.001182375 0.000479259 -0.000142899 13 1 -0.000184567 0.000067178 0.000040899 14 1 -0.000113171 0.000063946 -0.000008817 15 1 0.000014357 -0.000039162 0.000009597 16 1 0.000016280 -0.000030188 -0.000035126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182375 RMS 0.000283687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049268763 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42619 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539115 -0.000323 -0.275336 2 1 0 1.893121 0.149193 -1.281408 3 6 0 1.797093 -1.131741 0.344829 4 6 0 0.720664 1.129344 0.296788 5 1 0 0.662391 1.045332 1.376223 6 1 0 1.195478 2.077548 0.064601 7 1 0 1.450099 -1.321700 1.343470 8 1 0 2.360741 -1.917630 -0.121157 9 6 0 -1.539115 -0.000342 0.275336 10 1 0 -1.893123 0.149169 1.281408 11 6 0 -0.720679 1.129335 -0.296788 12 6 0 -1.797079 -1.131764 -0.344829 13 1 0 -1.450082 -1.321719 -1.343471 14 1 0 -2.360716 -1.917660 0.121157 15 1 0 -0.662405 1.045324 -1.376223 16 1 0 -1.195505 2.077533 -0.064600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 C 1.507758 2.196828 2.504698 0.000000 5 H 2.142355 3.062804 2.662888 1.084267 0.000000 6 H 2.133352 2.452957 3.277195 1.085565 1.752143 7 H 2.091530 3.041346 1.074139 2.763193 2.494875 8 H 2.091628 2.415907 1.073527 3.485481 3.729032 9 C 3.127097 3.771744 3.523518 2.526510 2.674325 10 H 3.771744 4.572054 4.016916 2.960085 2.709751 11 C 2.526510 2.960085 3.444316 1.558782 2.172304 12 C 3.523518 4.016916 3.659741 3.444316 3.708202 13 H 3.438356 3.653004 3.664777 3.662007 4.178781 14 H 4.363722 4.932971 4.237343 4.337047 4.415166 15 H 2.674325 2.709751 3.708202 2.172304 3.054676 16 H 3.440935 3.839105 4.407121 2.168264 2.567721 6 7 8 9 10 6 H 0.000000 7 H 3.640773 0.000000 8 H 4.165788 1.824701 0.000000 9 C 3.440935 3.438356 4.363722 0.000000 10 H 3.839105 3.653005 4.932971 1.076967 0.000000 11 C 2.168264 3.662007 4.337048 1.507758 2.196828 12 C 4.407121 3.664777 4.237343 1.315775 2.072356 13 H 4.531740 3.953568 4.046174 2.091530 3.041346 14 H 5.348963 4.046174 4.727670 2.091628 2.415907 15 H 2.567721 4.178781 4.415166 2.142355 3.062804 16 H 2.394472 4.531740 5.348963 2.133352 2.452957 11 12 13 14 15 11 C 0.000000 12 C 2.504698 0.000000 13 H 2.763193 1.074139 0.000000 14 H 3.485481 1.073527 1.824701 0.000000 15 H 1.084267 2.662888 2.494875 3.729032 0.000000 16 H 1.085565 3.277195 3.640773 4.165788 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464798 2.6476597 1.9649623 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 221.6430184818 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000107 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=4723195. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690487994 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4699206. 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= 4.66D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186295 -0.000300020 0.000090016 2 1 -0.000058812 -0.000059825 0.000069054 3 6 0.000944930 0.000479918 0.000158270 4 6 -0.000022123 -0.000205113 0.000060496 5 1 -0.000005772 -0.000024479 -0.000005129 6 1 -0.000008588 -0.000020486 0.000015882 7 1 0.000165618 0.000082169 -0.000063950 8 1 0.000091826 0.000047845 0.000011042 9 6 -0.000186291 -0.000300023 -0.000090017 10 1 0.000058813 -0.000059825 -0.000069054 11 6 0.000022126 -0.000205112 -0.000060497 12 6 -0.000944936 0.000479906 -0.000158270 13 1 -0.000165619 0.000082167 0.000063950 14 1 -0.000091826 0.000047843 -0.000011042 15 1 0.000005772 -0.000024479 0.000005129 16 1 0.000008588 -0.000020486 -0.000015882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944936 RMS 0.000240627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070524415 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 9.74021 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541591 -0.002765 -0.275668 2 1 0 1.878853 0.141189 -1.288369 3 6 0 1.823527 -1.124436 0.351687 4 6 0 0.720161 1.124177 0.297439 5 1 0 0.661461 1.038274 1.376740 6 1 0 1.194250 2.073352 0.067336 7 1 0 1.494374 -1.308783 1.357519 8 1 0 2.390157 -1.907656 -0.115107 9 6 0 -1.541591 -0.002785 0.275668 10 1 0 -1.878855 0.141164 1.288369 11 6 0 -0.720175 1.124168 -0.297439 12 6 0 -1.823512 -1.124460 -0.351687 13 1 0 -1.494357 -1.308802 -1.357519 14 1 0 -2.390133 -1.907687 0.115107 15 1 0 -0.661475 1.038265 -1.376740 16 1 0 -1.194277 2.073337 -0.067335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 C 1.507713 2.196274 2.505319 0.000000 5 H 2.142158 3.064247 2.660534 1.084304 0.000000 6 H 2.132736 2.457615 3.271498 1.085653 1.752082 7 H 2.091700 3.041540 1.074255 2.764502 2.490539 8 H 2.091519 2.415728 1.073499 3.485842 3.727264 9 C 3.132090 3.763825 3.547943 2.527062 2.673874 10 H 3.763825 4.556308 4.023276 2.950108 2.695518 11 C 2.527062 2.950108 3.456589 1.558347 2.172365 12 C 3.547943 4.023276 3.714247 3.456589 3.720211 13 H 3.477516 3.672302 3.736808 3.682711 4.199106 14 H 4.386329 4.938813 4.292363 4.347340 4.425226 15 H 2.673874 2.695518 3.720211 2.172365 3.054801 16 H 3.440724 3.829915 4.416840 2.167726 2.569139 6 7 8 9 10 6 H 0.000000 7 H 3.632284 0.000000 8 H 4.160758 1.824747 0.000000 9 C 3.440724 3.477516 4.386329 0.000000 10 H 3.829915 3.672302 4.938813 1.077048 0.000000 11 C 2.167726 3.682712 4.347340 1.507713 2.196274 12 C 4.416840 3.736808 4.292363 1.315753 2.072354 13 H 4.549482 4.037815 4.122095 2.091700 3.041540 14 H 5.357122 4.122095 4.785830 2.091519 2.415728 15 H 2.569139 4.199106 4.425226 2.142158 3.064247 16 H 2.392321 4.549482 5.357122 2.132736 2.457615 11 12 13 14 15 11 C 0.000000 12 C 2.505319 0.000000 13 H 2.764502 1.074255 0.000000 14 H 3.485842 1.073499 1.824747 0.000000 15 H 1.084304 2.660534 2.490539 3.727264 0.000000 16 H 1.085653 3.271498 3.632284 4.160758 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835182 2.6049196 1.9491820 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 221.3420472829 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 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=4723108. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690639891 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4699090. 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= 4.62D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145029 -0.000354379 0.000080275 2 1 -0.000066871 -0.000077842 0.000100206 3 6 0.000747949 0.000484410 0.000166349 4 6 -0.000004336 -0.000156736 0.000009333 5 1 0.000000530 -0.000013026 -0.000003077 6 1 -0.000003184 -0.000013282 0.000001746 7 1 0.000152860 0.000097317 -0.000097734 8 1 0.000075061 0.000033544 0.000013066 9 6 -0.000145024 -0.000354381 -0.000080275 10 1 0.000066872 -0.000077841 -0.000100206 11 6 0.000004338 -0.000156735 -0.000009333 12 6 -0.000747955 0.000484401 -0.000166349 13 1 -0.000152862 0.000097316 0.000097734 14 1 -0.000075061 0.000033543 -0.000013066 15 1 -0.000000530 -0.000013026 0.000003077 16 1 0.000003184 -0.000013282 -0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747955 RMS 0.000211123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103469401 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05420 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542806 -0.006379 -0.276368 2 1 0 1.861554 0.129151 -1.296292 3 6 0 1.849074 -1.116618 0.359817 4 6 0 0.720161 1.119585 0.296822 5 1 0 0.662800 1.033918 1.376264 6 1 0 1.193748 2.068992 0.066169 7 1 0 1.539480 -1.292428 1.373482 8 1 0 2.417282 -1.898649 -0.106995 9 6 0 -1.542806 -0.006399 0.276368 10 1 0 -1.861555 0.129127 1.296292 11 6 0 -0.720175 1.119576 -0.296822 12 6 0 -1.849060 -1.116642 -0.359817 13 1 0 -1.539464 -1.292448 -1.373483 14 1 0 -2.417258 -1.898680 0.106995 15 1 0 -0.662814 1.033910 -1.376264 16 1 0 -1.193774 2.068976 -0.066169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 C 1.507676 2.195848 2.505797 0.000000 5 H 2.141920 3.065643 2.658048 1.084354 0.000000 6 H 2.132214 2.462772 3.265546 1.085752 1.752036 7 H 2.091875 3.041762 1.074372 2.765554 2.486053 8 H 2.091431 2.415623 1.073474 3.486119 3.725348 9 C 3.134727 3.752505 3.569930 2.527702 2.675206 10 H 3.752505 4.536852 4.024629 2.940273 2.682799 11 C 2.527702 2.940273 3.468830 1.557877 2.172366 12 C 3.569930 4.024629 3.767502 3.468830 3.734746 13 H 3.515397 3.686980 3.810175 3.703204 4.221735 14 H 4.405664 4.938577 4.344782 4.357678 4.438235 15 H 2.675206 2.682799 3.734746 2.172366 3.055104 16 H 3.440952 3.822454 4.425879 2.167084 2.568818 6 7 8 9 10 6 H 0.000000 7 H 3.623223 0.000000 8 H 4.155622 1.824789 0.000000 9 C 3.440952 3.515397 4.405664 0.000000 10 H 3.822454 3.686980 4.938577 1.077132 0.000000 11 C 2.167084 3.703204 4.357678 1.507676 2.195848 12 C 4.425879 3.810175 4.344782 1.315737 2.072388 13 H 4.565338 4.126223 4.198489 2.091875 3.041762 14 H 5.365021 4.198489 4.839273 2.091431 2.415623 15 H 2.568818 4.221735 4.438235 2.141920 3.065643 16 H 2.391187 4.565338 5.365021 2.132214 2.462772 11 12 13 14 15 11 C 0.000000 12 C 2.505797 0.000000 13 H 2.765554 1.074372 0.000000 14 H 3.486119 1.073474 1.824789 0.000000 15 H 1.084354 2.658048 2.486053 3.725348 0.000000 16 H 1.085752 3.265546 3.623223 4.155622 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203386 2.5650834 1.9345437 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 221.0648514530 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= -0.03 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=4723052. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690770194 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4699022. 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= 4.58D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119715 -0.000396931 0.000074212 2 1 -0.000075088 -0.000093095 0.000138867 3 6 0.000591268 0.000488373 0.000168482 4 6 0.000007685 -0.000116577 -0.000025178 5 1 0.000005211 -0.000004813 -0.000005064 6 1 -0.000000959 -0.000010147 -0.000007361 7 1 0.000144671 0.000110820 -0.000139115 8 1 0.000061757 0.000022376 0.000015880 9 6 -0.000119710 -0.000396933 -0.000074213 10 1 0.000075089 -0.000093094 -0.000138867 11 6 -0.000007683 -0.000116577 0.000025178 12 6 -0.000591275 0.000488365 -0.000168482 13 1 -0.000144673 0.000110818 0.000139115 14 1 -0.000061758 0.000022375 -0.000015880 15 1 -0.000005211 -0.000004813 0.000005064 16 1 0.000000960 -0.000010147 0.000007361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591275 RMS 0.000193555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146598927 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.36821 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542815 -0.011057 -0.277306 2 1 0 1.841574 0.113438 -1.304742 3 6 0 1.873555 -1.108389 0.368914 4 6 0 0.720595 1.115577 0.295101 5 1 0 0.666101 1.032106 1.374924 6 1 0 1.193924 2.064518 0.061510 7 1 0 1.584931 -1.273002 1.390733 8 1 0 2.442035 -1.890618 -0.097186 9 6 0 -1.542815 -0.011077 0.277306 10 1 0 -1.841576 0.113414 1.304742 11 6 0 -0.720609 1.115568 -0.295101 12 6 0 -1.873541 -1.108413 -0.368914 13 1 0 -1.584914 -1.273022 -1.390733 14 1 0 -2.442011 -1.890650 0.097186 15 1 0 -0.666114 1.032098 -1.374924 16 1 0 -1.193951 2.064502 -0.061509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 C 1.507648 2.195535 2.506150 0.000000 5 H 2.141654 3.066969 2.655508 1.084414 0.000000 6 H 2.131791 2.468360 3.259407 1.085861 1.752007 7 H 2.092040 3.041984 1.074484 2.766368 2.481536 8 H 2.091360 2.415571 1.073453 3.486324 3.723355 9 C 3.135077 3.737976 3.589438 2.528377 2.678116 10 H 3.737976 4.513867 4.021290 2.930601 2.671584 11 C 2.528377 2.930601 3.480889 1.557372 2.172306 12 C 3.589438 4.021290 3.819046 3.480889 3.751343 13 H 3.551755 3.697362 3.883873 3.723280 4.246121 14 H 4.421758 4.932633 4.394300 4.367910 4.453703 15 H 2.678116 2.671584 3.751343 2.172306 3.055562 16 H 3.441570 3.816633 4.434196 2.166360 2.566900 6 7 8 9 10 6 H 0.000000 7 H 3.613690 0.000000 8 H 4.150429 1.824824 0.000000 9 C 3.441570 3.551755 4.421758 0.000000 10 H 3.816633 3.697362 4.932633 1.077209 0.000000 11 C 2.166360 3.723280 4.367910 1.507648 2.195535 12 C 4.434196 3.883873 4.394300 1.315723 2.072440 13 H 4.579315 4.217164 4.274460 2.092040 3.041984 14 H 5.372582 4.274460 4.887912 2.091360 2.415571 15 H 2.566900 4.246121 4.453703 2.141654 3.066969 16 H 2.391041 4.579315 5.372582 2.131791 2.468360 11 12 13 14 15 11 C 0.000000 12 C 2.506150 0.000000 13 H 2.766368 1.074484 0.000000 14 H 3.486324 1.073453 1.824824 0.000000 15 H 1.084414 2.655508 2.481536 3.723355 0.000000 16 H 1.085861 3.259407 3.613690 4.150429 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567896 2.5282933 1.9210788 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 220.8131176418 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= -0.03 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=4723022. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690885034 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698980. 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= 4.54D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.23D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106703 -0.000424832 0.000070865 2 1 -0.000081582 -0.000103955 0.000179098 3 6 0.000471788 0.000488333 0.000166035 4 6 0.000015539 -0.000084680 -0.000046153 5 1 0.000008729 0.000000536 -0.000010686 6 1 -0.000001629 -0.000011048 -0.000012220 7 1 0.000138579 0.000120720 -0.000181709 8 1 0.000051006 0.000014929 0.000019612 9 6 -0.000106697 -0.000424833 -0.000070865 10 1 0.000081584 -0.000103954 -0.000179098 11 6 -0.000015538 -0.000084680 0.000046153 12 6 -0.000471794 0.000488327 -0.000166035 13 1 -0.000138580 0.000120718 0.000181709 14 1 -0.000051007 0.000014928 -0.000019612 15 1 -0.000008729 0.000000536 0.000010686 16 1 0.000001629 -0.000011048 0.000012220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488333 RMS 0.000184285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193765047 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.68231 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541808 -0.016618 -0.278321 2 1 0 1.819474 0.094676 -1.313229 3 6 0 1.896990 -1.099837 0.378624 4 6 0 0.721356 1.112071 0.292525 5 1 0 0.670910 1.032419 1.372898 6 1 0 1.194646 2.059947 0.054056 7 1 0 1.630376 -1.251048 1.408565 8 1 0 2.464670 -1.883418 -0.086138 9 6 0 -1.541808 -0.016638 0.278321 10 1 0 -1.819475 0.094652 1.313229 11 6 0 -0.721371 1.112061 -0.292525 12 6 0 -1.896975 -1.099861 -0.378624 13 1 0 -1.630360 -1.251069 -1.408565 14 1 0 -2.464645 -1.883450 0.086137 15 1 0 -0.670923 1.032410 -1.372898 16 1 0 -1.194672 2.059932 -0.054056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 C 1.507629 2.195314 2.506404 0.000000 5 H 2.141371 3.068199 2.652992 1.084479 0.000000 6 H 2.131460 2.474302 3.253132 1.085975 1.751987 7 H 2.092187 3.042186 1.074582 2.766982 2.477109 8 H 2.091303 2.415551 1.073436 3.486471 3.721353 9 C 3.133455 3.720704 3.606759 2.529051 2.682301 10 H 3.720704 4.487788 4.014026 2.921096 2.661763 11 C 2.529051 2.921096 3.492670 1.556839 2.172193 12 C 3.606759 4.014026 3.868798 3.492670 3.769414 13 H 3.586638 3.704251 3.957159 3.742821 4.271615 14 H 4.435038 4.921879 4.441110 4.377939 4.470990 15 H 2.682301 2.661763 3.769414 2.172193 3.056127 16 H 3.442482 3.812195 4.441815 2.165577 2.563665 6 7 8 9 10 6 H 0.000000 7 H 3.603782 0.000000 8 H 4.145208 1.824849 0.000000 9 C 3.442482 3.586638 4.435038 0.000000 10 H 3.812195 3.704251 4.921879 1.077274 0.000000 11 C 2.165577 3.742821 4.377939 1.507629 2.195314 12 C 4.441815 3.957159 4.441110 1.315710 2.072495 13 H 4.591595 4.309132 4.349477 2.092187 3.042186 14 H 5.379761 4.349477 4.932325 2.091303 2.415551 15 H 2.563665 4.271615 4.470990 2.141371 3.068199 16 H 2.391763 4.591595 5.379761 2.131460 2.474302 11 12 13 14 15 11 C 0.000000 12 C 2.506404 0.000000 13 H 2.766982 1.074582 0.000000 14 H 3.486471 1.073436 1.824849 0.000000 15 H 1.084479 2.652992 2.477109 3.721353 0.000000 16 H 1.085975 3.253132 3.603782 4.145208 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931010 2.4943019 1.9086489 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 220.5853261067 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690988775 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698782. 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= 4.49D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101724 -0.000439276 0.000069815 2 1 -0.000084980 -0.000109904 0.000215367 3 6 0.000383194 0.000483767 0.000159944 4 6 0.000020481 -0.000060653 -0.000057368 5 1 0.000011263 0.000003680 -0.000017945 6 1 -0.000003968 -0.000014446 -0.000014085 7 1 0.000132454 0.000126120 -0.000219773 8 1 0.000042382 0.000010715 0.000023609 9 6 -0.000101718 -0.000439277 -0.000069815 10 1 0.000084982 -0.000109903 -0.000215367 11 6 -0.000020481 -0.000060653 0.000057368 12 6 -0.000383200 0.000483762 -0.000159944 13 1 -0.000132455 0.000126118 0.000219774 14 1 -0.000042382 0.000010715 -0.000023609 15 1 -0.000011263 0.000003680 0.000017945 16 1 0.000003968 -0.000014446 0.000014085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483767 RMS 0.000179445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238338037 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99649 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540021 -0.022869 -0.279268 2 1 0 1.795825 0.073527 -1.321332 3 6 0 1.919542 -1.091015 0.388636 4 6 0 0.722339 1.108941 0.289349 5 1 0 0.676769 1.034351 1.370365 6 1 0 1.195754 2.055271 0.044553 7 1 0 1.675652 -1.227101 1.426374 8 1 0 2.485622 -1.876830 -0.074268 9 6 0 -1.540021 -0.022889 0.279268 10 1 0 -1.795826 0.073503 1.321332 11 6 0 -0.722354 1.108932 -0.289349 12 6 0 -1.919528 -1.091039 -0.388636 13 1 0 -1.675636 -1.227122 -1.426374 14 1 0 -2.485597 -1.876862 0.074268 15 1 0 -0.676782 1.034342 -1.370365 16 1 0 -1.195781 2.055256 -0.044553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077323 0.000000 3 C 1.315700 2.072547 0.000000 4 C 1.507621 2.195165 2.506583 0.000000 5 H 2.141076 3.069316 2.650558 1.084544 0.000000 6 H 2.131207 2.480532 3.246749 1.086088 1.751971 7 H 2.092316 3.042361 1.074664 2.767440 2.472866 8 H 2.091258 2.415549 1.073421 3.486576 3.719394 9 C 3.130274 3.701227 3.622351 2.529706 2.687453 10 H 3.701227 4.459106 4.003746 2.911748 2.653178 11 C 2.529706 2.911748 3.504146 1.556287 2.172040 12 C 3.622351 4.003746 3.916964 3.504146 3.788420 13 H 3.620294 3.708606 4.029651 3.761806 4.297653 14 H 4.446109 4.907371 4.485715 4.387726 4.489498 15 H 2.687453 2.653178 3.788420 2.172040 3.056747 16 H 3.443589 3.808821 4.448810 2.164760 2.559430 6 7 8 9 10 6 H 0.000000 7 H 3.593563 0.000000 8 H 4.139963 1.824863 0.000000 9 C 3.443589 3.620294 4.446109 0.000000 10 H 3.808821 3.708606 4.907371 1.077323 0.000000 11 C 2.164760 3.761806 4.387726 1.507621 2.195165 12 C 4.448810 4.029651 4.485715 1.315700 2.072547 13 H 4.602458 4.401057 4.423390 2.092316 3.042361 14 H 5.386549 4.423390 4.973438 2.091258 2.415549 15 H 2.559430 4.297653 4.489498 2.141076 3.069316 16 H 2.393195 4.602458 5.386549 2.131207 2.480532 11 12 13 14 15 11 C 0.000000 12 C 2.506583 0.000000 13 H 2.767440 1.074664 0.000000 14 H 3.486576 1.073421 1.824863 0.000000 15 H 1.084544 2.650558 2.472866 3.719394 0.000000 16 H 1.086088 3.246749 3.593563 4.139963 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2297464 2.4626400 1.8970247 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 220.3779536468 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691084223 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698824. 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= 4.45D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101564 -0.000443971 0.000070838 2 1 -0.000084965 -0.000111556 0.000245125 3 6 0.000317524 0.000476149 0.000150881 4 6 0.000023361 -0.000043408 -0.000062231 5 1 0.000012898 0.000005313 -0.000024892 6 1 -0.000006740 -0.000018591 -0.000014162 7 1 0.000125213 0.000127371 -0.000250799 8 1 0.000035660 0.000008696 0.000027141 9 6 -0.000101558 -0.000443972 -0.000070838 10 1 0.000084966 -0.000111555 -0.000245125 11 6 -0.000023360 -0.000043409 0.000062231 12 6 -0.000317530 0.000476145 -0.000150880 13 1 -0.000125214 0.000127370 0.000250799 14 1 -0.000035660 0.000008696 -0.000027141 15 1 -0.000012898 0.000005313 0.000024892 16 1 0.000006740 -0.000018591 0.000014162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476149 RMS 0.000176434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.276999295 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31074 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537670 -0.029647 -0.280032 2 1 0 1.771101 0.050545 -1.328736 3 6 0 1.941418 -1.081949 0.398720 4 6 0 0.723457 1.106064 0.285782 5 1 0 0.683302 1.037450 1.367471 6 1 0 1.197112 2.050467 0.033631 7 1 0 1.720716 -1.201586 1.443720 8 1 0 2.505342 -1.870633 -0.061897 9 6 0 -1.537670 -0.029667 0.280032 10 1 0 -1.771101 0.050522 1.328736 11 6 0 -0.723471 1.106054 -0.285782 12 6 0 -1.941404 -1.081974 -0.398721 13 1 0 -1.720701 -1.201608 -1.443721 14 1 0 -2.505318 -1.870666 0.061897 15 1 0 -0.683315 1.037442 -1.367471 16 1 0 -1.197139 2.050451 -0.033631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072596 0.000000 4 C 1.507623 2.195073 2.506708 0.000000 5 H 2.140773 3.070313 2.648242 1.084606 0.000000 6 H 2.131018 2.487005 3.240264 1.086199 1.751951 7 H 2.092431 3.042513 1.074731 2.767778 2.468871 8 H 2.091221 2.415558 1.073407 3.486649 3.717509 9 C 3.125922 3.680018 3.636679 2.530338 2.693321 10 H 3.680018 4.428245 3.991268 2.902540 2.645680 11 C 2.530338 2.902540 3.515329 1.555727 2.171857 12 C 3.636679 3.991268 3.963865 3.515329 3.807949 13 H 3.653032 3.711305 4.101222 3.780269 4.323819 14 H 4.455560 4.890058 4.528685 4.397275 4.508765 15 H 2.693321 2.645680 3.807949 2.171857 3.057377 16 H 3.444808 3.806227 4.455266 2.163927 2.554469 6 7 8 9 10 6 H 0.000000 7 H 3.583066 0.000000 8 H 4.134685 1.824869 0.000000 9 C 3.444808 3.653032 4.455560 0.000000 10 H 3.806227 3.711305 4.890058 1.077358 0.000000 11 C 2.163927 3.780269 4.397275 1.507623 2.195073 12 C 4.455266 4.101222 4.528685 1.315696 2.072596 13 H 4.612178 4.492290 4.496273 2.092431 3.042513 14 H 5.392965 4.496273 5.012189 2.091221 2.415558 15 H 2.554469 4.323819 4.508765 2.140773 3.070313 16 H 2.395195 4.612178 5.392965 2.131018 2.487005 11 12 13 14 15 11 C 0.000000 12 C 2.506708 0.000000 13 H 2.767778 1.074731 0.000000 14 H 3.486649 1.073407 1.824869 0.000000 15 H 1.084606 2.648242 2.468871 3.717509 0.000000 16 H 1.086199 3.240264 3.583066 4.134685 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2672604 2.4328103 1.8859704 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 220.1870217496 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691173032 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698782. 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= 4.40D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104330 -0.000442552 0.000073580 2 1 -0.000081977 -0.000109953 0.000268442 3 6 0.000267135 0.000466990 0.000139390 4 6 0.000024764 -0.000031374 -0.000063180 5 1 0.000013758 0.000005980 -0.000030546 6 1 -0.000009236 -0.000022404 -0.000013273 7 1 0.000116605 0.000125391 -0.000275005 8 1 0.000030528 0.000007924 0.000029833 9 6 -0.000104324 -0.000442553 -0.000073580 10 1 0.000081979 -0.000109952 -0.000268442 11 6 -0.000024763 -0.000031374 0.000063180 12 6 -0.000267141 0.000466987 -0.000139390 13 1 -0.000116606 0.000125390 0.000275005 14 1 -0.000030528 0.000007923 -0.000029833 15 1 -0.000013758 0.000005979 0.000030546 16 1 0.000009236 -0.000022403 0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466990 RMS 0.000173953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309807449 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62501 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534928 -0.036834 -0.280535 2 1 0 1.745658 0.026144 -1.335227 3 6 0 1.962805 -1.072647 0.408722 4 6 0 0.724646 1.103335 0.281980 5 1 0 0.690235 1.041367 1.364326 6 1 0 1.198615 2.045511 0.021760 7 1 0 1.765580 -1.174808 1.460308 8 1 0 2.524209 -1.864650 -0.049243 9 6 0 -1.534927 -0.036854 0.280535 10 1 0 -1.745658 0.026121 1.335227 11 6 0 -0.724660 1.103326 -0.281980 12 6 0 -1.962791 -1.072673 -0.408722 13 1 0 -1.765565 -1.174831 -1.460308 14 1 0 -2.524184 -1.864682 0.049242 15 1 0 -0.690248 1.041358 -1.364326 16 1 0 -1.198642 2.045496 -0.021760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072644 0.000000 4 C 1.507636 2.195032 2.506791 0.000000 5 H 2.140466 3.071186 2.646067 1.084664 0.000000 6 H 2.130881 2.493695 3.233673 1.086305 1.751925 7 H 2.092539 3.042647 1.074787 2.768020 2.465160 8 H 2.091191 2.415574 1.073393 3.486698 3.715719 9 C 3.120707 3.657444 3.650128 2.530949 2.699724 10 H 3.657444 4.395522 3.977236 2.893462 2.639156 11 C 2.530949 2.893462 3.526244 1.555166 2.171656 12 C 3.650128 3.977236 4.009804 3.526244 3.827716 13 H 3.685126 3.713040 4.171865 3.798257 4.349833 14 H 4.463874 4.870681 4.570517 4.406608 4.528472 15 H 2.699724 2.639156 3.827716 2.171656 3.057986 16 H 3.446080 3.804192 4.461264 2.163090 2.548992 6 7 8 9 10 6 H 0.000000 7 H 3.572300 0.000000 8 H 4.129358 1.824867 0.000000 9 C 3.446080 3.685126 4.463874 0.000000 10 H 3.804192 3.713040 4.870681 1.077381 0.000000 11 C 2.163090 3.798257 4.406608 1.507636 2.195032 12 C 4.461264 4.171865 4.570517 1.315699 2.072644 13 H 4.620984 4.582464 4.568272 2.092539 3.042647 14 H 5.399037 4.568272 5.049354 2.091191 2.415574 15 H 2.548992 4.349833 4.528472 2.140466 3.071186 16 H 2.397652 4.620984 5.399037 2.130881 2.493695 11 12 13 14 15 11 C 0.000000 12 C 2.506791 0.000000 13 H 2.768020 1.074787 0.000000 14 H 3.486698 1.073393 1.824867 0.000000 15 H 1.084664 2.646067 2.465160 3.715719 0.000000 16 H 1.086305 3.233673 3.572300 4.129358 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3061251 2.4043955 1.8752899 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 220.0090486838 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691256050 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698782. 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= 4.42D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109059 -0.000437349 0.000077549 2 1 -0.000076669 -0.000106000 0.000286519 3 6 0.000225784 0.000456940 0.000125849 4 6 0.000025103 -0.000022952 -0.000061673 5 1 0.000013996 0.000006035 -0.000034740 6 1 -0.000011231 -0.000025486 -0.000011862 7 1 0.000106717 0.000121043 -0.000293753 8 1 0.000026571 0.000007773 0.000031632 9 6 -0.000109053 -0.000437351 -0.000077549 10 1 0.000076670 -0.000105999 -0.000286518 11 6 -0.000025103 -0.000022953 0.000061673 12 6 -0.000225790 0.000456937 -0.000125849 13 1 -0.000106719 0.000121041 0.000293753 14 1 -0.000026571 0.000007773 -0.000031632 15 1 -0.000013996 0.000006035 0.000034740 16 1 0.000011231 -0.000025486 0.000011862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456940 RMS 0.000171442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338569472 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.93930 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531923 -0.044347 -0.280723 2 1 0 1.719755 0.000615 -1.340664 3 6 0 1.983847 -1.063113 0.418540 4 6 0 0.725865 1.100678 0.278051 5 1 0 0.697377 1.045849 1.361007 6 1 0 1.200192 2.040385 0.009271 7 1 0 1.810260 -1.146980 1.475943 8 1 0 2.542506 -1.858745 -0.036448 9 6 0 -1.531923 -0.044366 0.280723 10 1 0 -1.719755 0.000593 1.340664 11 6 0 -0.725879 1.100669 -0.278051 12 6 0 -1.983833 -1.063139 -0.418541 13 1 0 -1.810245 -1.147003 -1.475943 14 1 0 -2.542482 -1.858777 0.036448 15 1 0 -0.697391 1.045840 -1.361007 16 1 0 -1.200219 2.040370 -0.009271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 C 1.507661 2.195038 2.506840 0.000000 5 H 2.140157 3.071937 2.644044 1.084718 0.000000 6 H 2.130786 2.500586 3.226967 1.086406 1.751889 7 H 2.092642 3.042768 1.074833 2.768181 2.461751 8 H 2.091169 2.415598 1.073380 3.486729 3.714034 9 C 3.114863 3.633776 3.662987 2.531548 2.706540 10 H 3.633776 4.361164 3.962127 2.884509 2.633535 11 C 2.531548 2.884509 3.536920 1.554609 2.171445 12 C 3.662987 3.962127 4.055020 3.536920 3.847533 13 H 3.716785 3.714328 4.241608 3.815812 4.375507 14 H 4.471413 4.849788 4.611586 4.415749 4.548406 15 H 2.706540 2.633535 3.847533 2.171445 3.058552 16 H 3.447365 3.802559 4.466867 2.162260 2.543148 6 7 8 9 10 6 H 0.000000 7 H 3.561265 0.000000 8 H 4.123968 1.824862 0.000000 9 C 3.447365 3.716785 4.471413 0.000000 10 H 3.802559 3.714328 4.849788 1.077393 0.000000 11 C 2.162260 3.815812 4.415749 1.507661 2.195038 12 C 4.466867 4.241608 4.611586 1.315709 2.072694 13 H 4.629043 4.671369 4.639522 2.092642 3.042768 14 H 5.404796 4.639522 5.085511 2.091169 2.415598 15 H 2.543148 4.375507 4.548406 2.140157 3.071937 16 H 2.400482 4.629043 5.404796 2.130786 2.500586 11 12 13 14 15 11 C 0.000000 12 C 2.506840 0.000000 13 H 2.768181 1.074833 0.000000 14 H 3.486729 1.073380 1.824862 0.000000 15 H 1.084718 2.644044 2.461751 3.714034 0.000000 16 H 1.086406 3.226967 3.561265 4.123968 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3467353 2.3770822 1.8648357 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 219.8413185419 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= -0.03 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691333538 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698824. 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= 4.45D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115329 -0.000429425 0.000082214 2 1 -0.000069580 -0.000100287 0.000300625 3 6 0.000188781 0.000445862 0.000110414 4 6 0.000024649 -0.000016826 -0.000058447 5 1 0.000013749 0.000005681 -0.000037661 6 1 -0.000012739 -0.000027795 -0.000010116 7 1 0.000095662 0.000114903 -0.000308452 8 1 0.000023373 0.000007890 0.000032616 9 6 -0.000115324 -0.000429427 -0.000082215 10 1 0.000069581 -0.000100286 -0.000300625 11 6 -0.000024649 -0.000016827 0.000058447 12 6 -0.000188786 0.000445860 -0.000110414 13 1 -0.000095664 0.000114901 0.000308452 14 1 -0.000023373 0.000007890 -0.000032616 15 1 -0.000013749 0.000005681 0.000037661 16 1 0.000012739 -0.000027795 0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445862 RMS 0.000168636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365818354 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25359 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528752 -0.052123 -0.280561 2 1 0 1.693590 -0.025829 -1.344949 3 6 0 2.004648 -1.053346 0.428108 4 6 0 0.727084 1.098036 0.274069 5 1 0 0.704597 1.050713 1.357570 6 1 0 1.201794 2.035073 -0.003600 7 1 0 1.854766 -1.118251 1.490499 8 1 0 2.560446 -1.852821 -0.023608 9 6 0 -1.528752 -0.052143 0.280561 10 1 0 -1.693590 -0.025851 1.344949 11 6 0 -0.727099 1.098027 -0.274069 12 6 0 -2.004634 -1.053372 -0.428109 13 1 0 -1.854752 -1.118275 -1.490499 14 1 0 -2.560422 -1.852854 0.023608 15 1 0 -0.704610 1.050704 -1.357569 16 1 0 -1.201820 2.035057 0.003600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 C 1.507697 2.195091 2.506859 0.000000 5 H 2.139848 3.072565 2.642177 1.084767 0.000000 6 H 2.130727 2.507668 3.220137 1.086502 1.751843 7 H 2.092742 3.042881 1.074873 2.768266 2.458651 8 H 2.091155 2.415632 1.073368 3.486744 3.712457 9 C 3.108567 3.609219 3.675472 2.532143 2.713684 10 H 3.609219 4.325336 3.946303 2.875686 2.628773 11 C 2.532143 2.875686 3.547379 1.554060 2.171228 12 C 3.675472 3.946303 4.099690 3.547379 3.867267 13 H 3.748163 3.715555 4.310480 3.832964 4.400712 14 H 4.478448 4.827793 4.652171 4.424723 4.568424 15 H 2.713684 2.628773 3.867267 2.171228 3.059059 16 H 3.448637 3.801215 4.472123 2.161443 2.537044 6 7 8 9 10 6 H 0.000000 7 H 3.549952 0.000000 8 H 4.118501 1.824855 0.000000 9 C 3.448637 3.748163 4.478448 0.000000 10 H 3.801215 3.715555 4.827793 1.077397 0.000000 11 C 2.161443 3.832964 4.424723 1.507697 2.195091 12 C 4.472123 4.310480 4.652171 1.315727 2.072747 13 H 4.636479 4.758873 4.710127 2.092742 3.042881 14 H 5.410266 4.710127 5.121085 2.091155 2.415632 15 H 2.537044 4.400712 4.568424 2.139848 3.072565 16 H 2.403625 4.636479 5.410266 2.130727 2.507668 11 12 13 14 15 11 C 0.000000 12 C 2.506859 0.000000 13 H 2.768266 1.074873 0.000000 14 H 3.486744 1.073368 1.824855 0.000000 15 H 1.084767 2.642177 2.458651 3.712457 0.000000 16 H 1.086502 3.220137 3.549952 4.118501 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3894106 2.3506417 1.8545000 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 219.6817615987 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691405293 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698750. 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= 4.48D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123015 -0.000419014 0.000087093 2 1 -0.000061053 -0.000093125 0.000311663 3 6 0.000152703 0.000433183 0.000093044 4 6 0.000023551 -0.000012029 -0.000053788 5 1 0.000013105 0.000005023 -0.000039538 6 1 -0.000013839 -0.000029388 -0.000008093 7 1 0.000083474 0.000107274 -0.000320117 8 1 0.000020589 0.000008077 0.000032863 9 6 -0.000123009 -0.000419016 -0.000087093 10 1 0.000061054 -0.000093124 -0.000311663 11 6 -0.000023551 -0.000012029 0.000053788 12 6 -0.000152709 0.000433181 -0.000093044 13 1 -0.000083476 0.000107272 0.000320117 14 1 -0.000020589 0.000008077 -0.000032863 15 1 -0.000013105 0.000005023 0.000039538 16 1 0.000013840 -0.000029387 0.000008093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433183 RMS 0.000165383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394270723 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.56788 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525495 -0.060116 -0.280023 2 1 0 1.667325 -0.053021 -1.348016 3 6 0 2.025292 -1.043347 0.437379 4 6 0 0.728285 1.095363 0.270092 5 1 0 0.711793 1.055817 1.354057 6 1 0 1.203385 2.029564 -0.016673 7 1 0 1.899097 -1.088739 1.503886 8 1 0 2.578194 -1.846800 -0.010789 9 6 0 -1.525494 -0.060135 0.280023 10 1 0 -1.667324 -0.053042 1.348016 11 6 0 -0.728299 1.095354 -0.270092 12 6 0 -2.025278 -1.043373 -0.437379 13 1 0 -1.899083 -1.088764 -1.503886 14 1 0 -2.578170 -1.846834 0.010789 15 1 0 -0.711806 1.055808 -1.354057 16 1 0 -1.203411 2.029548 0.016673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 C 1.507748 2.195189 2.506849 0.000000 5 H 2.139541 3.073070 2.640467 1.084811 0.000000 6 H 2.130697 2.514930 3.213172 1.086593 1.751783 7 H 2.092840 3.042988 1.074906 2.768276 2.455863 8 H 2.091149 2.415679 1.073356 3.486744 3.710990 9 C 3.101965 3.583944 3.687756 2.532745 2.721094 10 H 3.583944 4.288177 3.930060 2.867001 2.624843 11 C 2.532745 2.867001 3.557642 1.553523 2.171010 12 C 3.687756 3.930060 4.143950 3.557642 3.886824 13 H 3.779378 3.717032 4.378503 3.849736 4.425352 14 H 4.485198 4.805033 4.692486 4.433554 4.588421 15 H 2.721094 2.624843 3.886824 2.171010 3.059495 16 H 3.449877 3.800078 4.477075 2.160642 2.530762 6 7 8 9 10 6 H 0.000000 7 H 3.538351 0.000000 8 H 4.112947 1.824848 0.000000 9 C 3.449877 3.779378 4.485198 0.000000 10 H 3.800078 3.717032 4.805033 1.077392 0.000000 11 C 2.160642 3.849736 4.433554 1.507748 2.195189 12 C 4.477075 4.378503 4.692486 1.315753 2.072805 13 H 4.643391 4.844881 4.780164 2.092840 3.042988 14 H 5.415475 4.780164 5.156409 2.091149 2.415679 15 H 2.530762 4.425352 4.588421 2.139541 3.073070 16 H 2.407027 4.643391 5.415475 2.130697 2.514930 11 12 13 14 15 11 C 0.000000 12 C 2.506849 0.000000 13 H 2.768276 1.074906 0.000000 14 H 3.486744 1.073356 1.824848 0.000000 15 H 1.084811 2.640467 2.455863 3.710990 0.000000 16 H 1.086593 3.213172 3.538351 4.112947 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4344255 2.3248981 1.8441997 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 219.5287049316 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691470725 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698750. 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= 4.50D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132123 -0.000405922 0.000091765 2 1 -0.000051270 -0.000084647 0.000320070 3 6 0.000115042 0.000418163 0.000073574 4 6 0.000021879 -0.000007889 -0.000047747 5 1 0.000012110 0.000004113 -0.000040520 6 1 -0.000014595 -0.000030298 -0.000005796 7 1 0.000070118 0.000098274 -0.000329282 8 1 0.000017957 0.000008208 0.000032393 9 6 -0.000132118 -0.000405924 -0.000091765 10 1 0.000051271 -0.000084646 -0.000320070 11 6 -0.000021879 -0.000007889 0.000047747 12 6 -0.000115047 0.000418161 -0.000073574 13 1 -0.000070119 0.000098273 0.000329283 14 1 -0.000017957 0.000008208 -0.000032393 15 1 -0.000012110 0.000004113 0.000040520 16 1 0.000014596 -0.000030298 0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000161584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427058345 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88217 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522226 -0.068282 -0.279091 2 1 0 1.641117 -0.080807 -1.349818 3 6 0 2.045849 -1.033115 0.446314 4 6 0 0.729449 1.092618 0.266171 5 1 0 0.718877 1.061034 1.350511 6 1 0 1.204937 2.023849 -0.029787 7 1 0 1.943245 -1.058552 1.516038 8 1 0 2.595900 -1.840613 0.001951 9 6 0 -1.522225 -0.068302 0.279091 10 1 0 -1.641116 -0.080829 1.349818 11 6 0 -0.729463 1.092609 -0.266171 12 6 0 -2.045836 -1.033141 -0.446314 13 1 0 -1.943231 -1.058577 -1.516038 14 1 0 -2.595876 -1.840647 -0.001951 15 1 0 -0.718891 1.061025 -1.350511 16 1 0 -1.204963 2.023833 0.029787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 C 1.507812 2.195333 2.506811 0.000000 5 H 2.139235 3.073451 2.638917 1.084851 0.000000 6 H 2.130689 2.522363 3.206062 1.086679 1.751710 7 H 2.092935 3.043089 1.074934 2.768212 2.453389 8 H 2.091152 2.415741 1.073344 3.486732 3.709634 9 C 3.095198 3.558122 3.699998 2.533365 2.728714 10 H 3.558122 4.249833 3.913679 2.858469 2.621720 11 C 2.533365 2.858469 3.567729 1.553000 2.170794 12 C 3.699998 3.913679 4.187920 3.567729 3.906121 13 H 3.810527 3.719034 4.445698 3.866151 4.449345 14 H 4.491865 4.781829 4.732723 4.442265 4.608307 15 H 2.728714 2.621720 3.906121 2.170794 3.059852 16 H 3.451074 3.799078 4.481764 2.159858 2.524372 6 7 8 9 10 6 H 0.000000 7 H 3.526452 0.000000 8 H 4.107292 1.824839 0.000000 9 C 3.451074 3.810527 4.491865 0.000000 10 H 3.799078 3.719034 4.781829 1.077380 0.000000 11 C 2.159858 3.866151 4.442265 1.507812 2.195333 12 C 4.481764 4.445698 4.732723 1.315787 2.072869 13 H 4.649866 4.929318 4.849699 2.092935 3.043089 14 H 5.420450 4.849699 5.191778 2.091152 2.415741 15 H 2.524372 4.449345 4.608307 2.139235 3.073451 16 H 2.410636 4.649866 5.420450 2.130689 2.522363 11 12 13 14 15 11 C 0.000000 12 C 2.506811 0.000000 13 H 2.768212 1.074934 0.000000 14 H 3.486732 1.073344 1.824839 0.000000 15 H 1.084851 2.638917 2.453389 3.709634 0.000000 16 H 1.086679 3.206062 3.526452 4.107292 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4820419 2.2996985 1.8338622 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 219.3806191308 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691528921 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698750. 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= 4.52D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142675 -0.000389796 0.000095870 2 1 -0.000040329 -0.000074912 0.000325844 3 6 0.000073905 0.000400044 0.000051798 4 6 0.000019663 -0.000003938 -0.000040293 5 1 0.000010784 0.000002987 -0.000040642 6 1 -0.000015026 -0.000030496 -0.000003232 7 1 0.000055532 0.000087936 -0.000336025 8 1 0.000015286 0.000008177 0.000031162 9 6 -0.000142670 -0.000389798 -0.000095870 10 1 0.000040330 -0.000074912 -0.000325844 11 6 -0.000019663 -0.000003939 0.000040293 12 6 -0.000073910 0.000400043 -0.000051798 13 1 -0.000055533 0.000087935 0.000336025 14 1 -0.000015286 0.000008176 -0.000031162 15 1 -0.000010784 0.000002987 0.000040642 16 1 0.000015026 -0.000030495 0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400044 RMS 0.000157196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468230959 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19646 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519028 -0.076578 -0.277749 2 1 0 1.615142 -0.109029 -1.350322 3 6 0 2.066396 -1.022648 0.454876 4 6 0 0.730559 1.089756 0.262360 5 1 0 0.725755 1.066228 1.346981 6 1 0 1.206422 2.017922 -0.042772 7 1 0 1.987194 -1.027801 1.526900 8 1 0 2.613723 -1.834183 0.014548 9 6 0 -1.519027 -0.076598 0.277749 10 1 0 -1.615140 -0.109050 1.350322 11 6 0 -0.730573 1.089747 -0.262360 12 6 0 -2.066383 -1.022675 -0.454876 13 1 0 -1.987180 -1.027826 -1.526900 14 1 0 -2.613699 -1.834217 -0.014548 15 1 0 -0.725769 1.066219 -1.346981 16 1 0 -1.206448 2.017907 0.042772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.138933 3.073708 2.637531 1.084887 0.000000 6 H 2.130697 2.529953 3.198793 1.086758 1.751621 7 H 2.093027 3.043184 1.074958 2.768075 2.451235 8 H 2.091165 2.415821 1.073334 3.486709 3.708394 9 C 3.088422 3.531951 3.712363 2.534019 2.736486 10 H 3.531951 4.210487 3.897460 2.850106 2.619367 11 C 2.534019 2.850106 3.577664 1.552494 2.170581 12 C 3.712363 3.897460 4.231727 3.577664 3.925078 13 H 3.841711 3.721840 4.512089 3.882230 4.472614 14 H 4.498666 4.758536 4.773080 4.450883 4.627991 15 H 2.736486 2.619367 3.925078 2.170581 3.060123 16 H 3.452220 3.798150 4.486236 2.159092 2.517948 6 7 8 9 10 6 H 0.000000 7 H 3.514243 0.000000 8 H 4.101524 1.824829 0.000000 9 C 3.452220 3.841711 4.498666 0.000000 10 H 3.798150 3.721840 4.758536 1.077360 0.000000 11 C 2.159092 3.882230 4.450883 1.507891 2.195522 12 C 4.486236 4.512089 4.773080 1.315827 2.072938 13 H 4.655998 5.012120 4.918799 2.093027 3.043184 14 H 5.425228 4.918799 5.227503 2.091165 2.415821 15 H 2.517948 4.472614 4.627991 2.138933 3.073708 16 H 2.414387 4.655998 5.425228 2.130697 2.529953 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.768075 1.074958 0.000000 14 H 3.486709 1.073334 1.824829 0.000000 15 H 1.084887 2.637531 2.451235 3.708394 0.000000 16 H 1.086758 3.198793 3.514243 4.101524 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5325413 2.2748876 1.8234142 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 219.2358898194 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_forceconstantalways.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= -0.03 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=4722877. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691578707 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4698792. 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= 4.54D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154574 -0.000370286 0.000099102 2 1 -0.000028318 -0.000063990 0.000328564 3 6 0.000027803 0.000378119 0.000027557 4 6 0.000016928 0.000000182 -0.000031438 5 1 0.000009137 0.000001696 -0.000039829 6 1 -0.000015097 -0.000029870 -0.000000444 7 1 0.000039679 0.000076283 -0.000339984 8 1 0.000012424 0.000007867 0.000029070 9 6 -0.000154569 -0.000370288 -0.000099103 10 1 0.000028319 -0.000063990 -0.000328564 11 6 -0.000016928 0.000000181 0.000031438 12 6 -0.000027808 0.000378119 -0.000027557 13 1 -0.000039680 0.000076282 0.000339985 14 1 -0.000012424 0.000007867 -0.000029070 15 1 -0.000009137 0.000001696 0.000039829 16 1 0.000015098 -0.000029869 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378119 RMS 0.000152247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524035285 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.51075 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31434 3 -0.00465 0.62857 4 -0.00965 0.94279 5 -0.01551 1.25699 6 -0.02166 1.57118 7 -0.02767 1.88533 8 -0.03324 2.19944 9 -0.03822 2.51345 10 -0.04255 2.82734 11 -0.04629 3.14123 12 -0.04954 3.45523 13 -0.05239 3.76938 14 -0.05490 4.08360 15 -0.05712 4.39786 16 -0.05907 4.71213 17 -0.06079 5.02641 18 -0.06230 5.34070 19 -0.06363 5.65498 20 -0.06480 5.96926 21 -0.06583 6.28354 22 -0.06674 6.59783 23 -0.06753 6.91213 24 -0.06823 7.22644 25 -0.06883 7.54075 26 -0.06936 7.85506 27 -0.06980 8.16937 28 -0.07018 8.48365 29 -0.07050 8.79789 30 -0.07077 9.11208 31 -0.07098 9.42619 32 -0.07117 9.74021 33 -0.07132 10.05420 34 -0.07145 10.36821 35 -0.07156 10.68231 36 -0.07167 10.99649 37 -0.07176 11.31074 38 -0.07185 11.62501 39 -0.07193 11.93930 40 -0.07201 12.25359 41 -0.07208 12.56788 42 -0.07215 12.88217 43 -0.07221 13.19646 44 -0.07226 13.51075 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519028 -0.076578 -0.277749 2 1 0 1.615142 -0.109029 -1.350322 3 6 0 2.066396 -1.022648 0.454876 4 6 0 0.730559 1.089756 0.262360 5 1 0 0.725755 1.066228 1.346981 6 1 0 1.206422 2.017922 -0.042772 7 1 0 1.987194 -1.027801 1.526900 8 1 0 2.613723 -1.834183 0.014548 9 6 0 -1.519027 -0.076598 0.277749 10 1 0 -1.615140 -0.109050 1.350322 11 6 0 -0.730573 1.089747 -0.262360 12 6 0 -2.066383 -1.022675 -0.454876 13 1 0 -1.987180 -1.027826 -1.526900 14 1 0 -2.613699 -1.834217 -0.014548 15 1 0 -0.725769 1.066219 -1.346981 16 1 0 -1.206448 2.017907 0.042772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.138933 3.073708 2.637531 1.084887 0.000000 6 H 2.130697 2.529953 3.198793 1.086758 1.751621 7 H 2.093027 3.043184 1.074958 2.768075 2.451235 8 H 2.091165 2.415821 1.073334 3.486709 3.708394 9 C 3.088422 3.531951 3.712363 2.534019 2.736486 10 H 3.531951 4.210487 3.897460 2.850106 2.619367 11 C 2.534019 2.850106 3.577664 1.552494 2.170581 12 C 3.712363 3.897460 4.231727 3.577664 3.925078 13 H 3.841711 3.721840 4.512089 3.882230 4.472614 14 H 4.498666 4.758536 4.773080 4.450883 4.627991 15 H 2.736486 2.619367 3.925078 2.170581 3.060123 16 H 3.452220 3.798150 4.486236 2.159092 2.517948 6 7 8 9 10 6 H 0.000000 7 H 3.514243 0.000000 8 H 4.101524 1.824829 0.000000 9 C 3.452220 3.841711 4.498666 0.000000 10 H 3.798150 3.721840 4.758536 1.077360 0.000000 11 C 2.159092 3.882230 4.450883 1.507891 2.195522 12 C 4.486236 4.512089 4.773080 1.315827 2.072938 13 H 4.655998 5.012120 4.918799 2.093027 3.043184 14 H 5.425228 4.918799 5.227503 2.091165 2.415821 15 H 2.517948 4.472614 4.627991 2.138933 3.073708 16 H 2.414387 4.655998 5.425228 2.130697 2.529953 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.768075 1.074958 0.000000 14 H 3.486709 1.073334 1.824829 0.000000 15 H 1.084887 2.637531 2.451235 3.708394 0.000000 16 H 1.086758 3.198793 3.514243 4.101524 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5325413 2.2748876 1.8234142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267898 0.398272 0.548311 0.268846 -0.049949 -0.048455 2 H 0.398272 0.462424 -0.040426 -0.041344 0.002264 -0.000442 3 C 0.548311 -0.040426 5.185861 -0.078620 0.001886 0.000915 4 C 0.268846 -0.041344 -0.078620 5.459647 0.391173 0.387635 5 H -0.049949 0.002264 0.001886 0.391173 0.500305 -0.023300 6 H -0.048455 -0.000442 0.000915 0.387635 -0.023300 0.504489 7 H -0.054759 0.002328 0.399826 -0.002003 0.002350 0.000067 8 H -0.051179 -0.002170 0.396277 0.002621 0.000054 -0.000063 9 C 0.001074 0.000144 0.000819 -0.091709 -0.001501 0.003914 10 H 0.000144 0.000013 0.000025 -0.000211 0.001932 -0.000032 11 C -0.091709 -0.000211 0.000742 0.246643 -0.041275 -0.044728 12 C 0.000819 0.000025 -0.000011 0.000742 0.000118 -0.000048 13 H 0.000060 0.000032 0.000002 -0.000006 0.000006 0.000000 14 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000001 15 H -0.001501 0.001932 0.000118 -0.041275 0.002894 -0.000989 16 H 0.003914 -0.000032 -0.000048 -0.044728 -0.000989 -0.001539 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091709 0.000819 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 0.000025 3 C 0.399826 0.396277 0.000819 0.000025 0.000742 -0.000011 4 C -0.002003 0.002621 -0.091709 -0.000211 0.246643 0.000742 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 0.000118 6 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000002 8 H -0.021811 0.467700 0.000007 0.000000 -0.000071 0.000009 9 C 0.000060 0.000007 5.267898 0.398272 0.268846 0.548311 10 H 0.000032 0.000000 0.398272 0.462424 -0.041344 -0.040426 11 C -0.000006 -0.000071 0.268846 -0.041344 5.459647 -0.078620 12 C 0.000002 0.000009 0.548311 -0.040426 -0.078620 5.185861 13 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.399826 14 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 0.396277 15 H 0.000006 0.000000 -0.049949 0.002264 0.391173 0.001886 16 H 0.000000 0.000001 -0.048455 -0.000442 0.387635 0.000915 13 14 15 16 1 C 0.000060 0.000007 -0.001501 0.003914 2 H 0.000032 0.000000 0.001932 -0.000032 3 C 0.000002 0.000009 0.000118 -0.000048 4 C -0.000006 -0.000071 -0.041275 -0.044728 5 H 0.000006 0.000000 0.002894 -0.000989 6 H 0.000000 0.000001 -0.000989 -0.001539 7 H 0.000000 0.000000 0.000006 0.000000 8 H 0.000000 0.000000 0.000000 0.000001 9 C -0.054759 -0.051179 -0.049949 -0.048455 10 H 0.002328 -0.002170 0.002264 -0.000442 11 C -0.002003 0.002621 0.391173 0.387635 12 C 0.399826 0.396277 0.001886 0.000915 13 H 0.471516 -0.021811 0.002350 0.000067 14 H -0.021811 0.467700 0.000054 -0.000063 15 H 0.002350 0.000054 0.500305 -0.023300 16 H 0.000067 -0.000063 -0.023300 0.504489 Mulliken charges: 1 1 C -0.191792 2 H 0.217191 3 C -0.415686 4 C -0.457339 5 H 0.214034 6 H 0.222574 7 H 0.202393 8 H 0.208624 9 C -0.191792 10 H 0.217191 11 C -0.457339 12 C -0.415686 13 H 0.202393 14 H 0.208624 15 H 0.214034 16 H 0.222574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.004668 4 C -0.020731 9 C 0.025400 11 C -0.020731 12 C -0.004668 APT charges: 1 1 C -0.480152 2 H 0.423362 3 C -0.903144 4 C -0.914512 5 H 0.382130 6 H 0.501432 7 H 0.394900 8 H 0.595984 9 C -0.480152 10 H 0.423362 11 C -0.914512 12 C -0.903144 13 H 0.394900 14 H 0.595984 15 H 0.382130 16 H 0.501432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056789 3 C 0.087740 4 C -0.030951 9 C -0.056789 11 C -0.030951 12 C 0.087740 Electronic spatial extent (au): = 723.6910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1940 ZZ= -36.3210 XY= 0.0000 XZ= -0.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6269 ZZ= 2.4999 XY= 0.0000 XZ= -0.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.6042 ZZZ= 0.0000 XYY= -0.0001 XXY= -7.6810 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1672 YYZ= 0.0000 XYZ= -0.9351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1620 YYYY= -258.7999 ZZZZ= -99.8231 XXXY= -0.0018 XXXZ= -38.0214 YYYX= -0.0009 YYYZ= -0.0002 ZZZX= -28.6807 ZZZY= -0.0002 XXYY= -131.7646 XXZZ= -117.7534 YYZZ= -63.0259 XXYZ= -0.0001 YYXZ= -11.5304 ZZXY= -0.0004 N-N= 2.192358898194D+02 E-N=-9.767330796358D+02 KE= 2.312753313564D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.611 0.000 52.556 4.471 0.000 52.012 This type of calculation cannot be archived. KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:28:01 2013.