Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64518/Gau-8660.inp -scrdir=/home/scan-user-1/run/64518/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8661. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2832404.cx1b/rwf ------------------------------------------------ # irc=(maxpoints=50,calcall,:) geom=connectivity ------------------------------------------------ 1/10=4,18=40,29=120000,38=1,42=50,44=3,57=2,58=1,71=1/1,15; 2/29=3/2; 3/11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 1/10=4,42=50,44=3,48=2,58=1,71=1/15; 3/11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,42=50,44=3,58=1,71=1/15(1); 99/5=20/99; 2/29=3/2; 3/11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,42=50,44=3,48=3,58=1,71=1/15(-8); 2/29=3/2; 3/11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 1/10=4,42=50,44=3,48=2,58=1,71=1/15; 3/11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1,45=1/1,2,3,16; 1/10=4,42=50,44=3,48=1,58=1,71=1/15(-21); 2/29=3/2; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.9803 1.20377 0.25692 C 1.41244 -0.00331 -0.27774 H 1.30584 2.12261 -0.19856 H 0.82623 1.27599 1.31757 H 1.80412 -0.00419 -1.27976 C 0.97413 -1.20852 0.2566 H 1.29521 -2.12899 -0.19884 H 0.81986 -1.28001 1.31732 C -0.98016 -1.20379 -0.25662 C -1.4124 0.00353 0.27784 H -1.30639 -2.12249 0.19872 H -0.82677 -1.27582 -1.31738 H -1.80387 0.00436 1.27993 C -0.97421 1.20837 -0.25692 H -1.29564 2.12892 0.19805 H -0.81919 1.27936 -1.31754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Number of steps in this run= 0 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.980297 1.203765 0.256924 2 2 C 0 1.412437 -0.003305 -0.277744 3 3 H 0 1.305843 2.122611 -0.198565 4 4 H 0 0.826229 1.275991 1.317567 5 5 H 0 1.804116 -0.004188 -1.279764 6 6 C 0 0.974135 -1.208524 0.256603 7 7 H 0 1.295211 -2.128992 -0.198840 8 8 H 0 0.819858 -1.280013 1.317323 9 9 C 0 -0.980163 -1.203794 -0.256624 10 10 C 0 -1.412398 0.003529 0.277843 11 11 H 0 -1.306390 -2.122487 0.198717 12 12 H 0 -0.826770 -1.275818 -1.317382 13 13 H 0 -1.803873 0.004362 1.279929 14 14 C 0 -0.974208 1.208370 -0.256918 15 15 H 0 -1.295640 2.128923 0.198050 16 16 H 0 -0.819189 1.279363 -1.317543 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980297 1.203765 0.256924 2 6 0 1.412437 -0.003305 -0.277744 3 1 0 1.305843 2.122611 -0.198565 4 1 0 0.826229 1.275991 1.317567 5 1 0 1.804116 -0.004188 -1.279764 6 6 0 0.974135 -1.208524 0.256603 7 1 0 1.295211 -2.128992 -0.198840 8 1 0 0.819858 -1.280013 1.317323 9 6 0 -0.980163 -1.203794 -0.256624 10 6 0 -1.412398 0.003529 0.277843 11 1 0 -1.306390 -2.122487 0.198717 12 1 0 -0.826770 -1.275818 -1.317382 13 1 0 -1.803873 0.004362 1.279929 14 6 0 -0.974208 1.208370 -0.256918 15 1 0 -1.295640 2.128923 0.198050 16 1 0 -0.819189 1.279363 -1.317543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389113 0.000000 3 H 1.075978 2.130060 0.000000 4 H 1.074205 2.127265 1.801513 0.000000 5 H 2.121141 1.075852 2.437323 3.056346 0.000000 6 C 2.412297 1.389312 3.378412 2.705612 2.121253 7 H 3.378486 2.130378 4.251617 3.756774 2.437658 8 H 2.705428 2.127292 3.756588 2.556013 3.056363 9 C 3.146979 2.676967 4.036603 3.448255 3.199700 10 C 2.676938 2.878960 3.479412 2.776983 3.573815 11 H 4.036865 3.479937 5.000245 4.165278 4.043309 12 H 3.448517 2.777442 4.165227 4.023319 2.922331 13 H 3.199486 3.573661 4.042680 2.921625 4.423763 14 C 2.020927 2.676689 2.457209 2.392728 3.199312 15 H 2.457493 3.479433 2.631550 2.546200 4.042596 16 H 2.392240 2.776072 2.545376 3.106641 2.920729 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074262 1.801520 0.000000 9 C 2.020570 2.456961 2.392319 0.000000 10 C 2.676763 3.479370 2.776862 1.389283 0.000000 11 H 2.457534 2.631810 2.545972 1.075991 2.130127 12 H 2.392742 2.545946 3.106939 1.074209 2.127071 13 H 3.199314 4.042558 2.921468 2.121115 1.075839 14 C 3.146605 4.036288 3.448037 2.412171 1.389108 15 H 4.036565 4.999987 4.165206 3.378350 2.130094 16 H 3.447249 4.164021 4.022363 2.705094 2.127183 11 12 13 14 15 11 H 0.000000 12 H 1.801510 0.000000 13 H 2.437210 3.056078 0.000000 14 C 3.378247 2.705091 2.121292 0.000000 15 H 4.251423 3.756146 2.437729 1.075979 0.000000 16 H 3.756194 2.555193 3.056484 1.074243 1.801605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980297 -1.203765 0.256924 2 6 0 -1.412437 0.003305 -0.277744 3 1 0 -1.305843 -2.122611 -0.198565 4 1 0 -0.826229 -1.275991 1.317567 5 1 0 -1.804116 0.004188 -1.279764 6 6 0 -0.974135 1.208524 0.256603 7 1 0 -1.295211 2.128992 -0.198840 8 1 0 -0.819858 1.280013 1.317323 9 6 0 0.980163 1.203794 -0.256624 10 6 0 1.412398 -0.003529 0.277843 11 1 0 1.306390 2.122487 0.198717 12 1 0 0.826770 1.275818 -1.317382 13 1 0 1.803873 -0.004362 1.279929 14 6 0 0.974208 -1.208370 -0.256918 15 1 0 1.295640 -2.128923 0.198050 16 1 0 0.819189 -1.279363 -1.317543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909389 4.0333330 2.4716555 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600099401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.069267460 A.U. after 11 cycles Convg = 0.7609D-08 -V/T = 2.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.02926 -11.02920 -11.02873 -11.02866 -11.00213 Alpha occ. eigenvalues -- -11.00205 -1.04867 -0.97987 -0.90847 -0.82498 Alpha occ. eigenvalues -- -0.72392 -0.70956 -0.61373 -0.59022 -0.56695 Alpha occ. eigenvalues -- -0.52452 -0.49027 -0.46770 -0.46706 -0.45707 Alpha occ. eigenvalues -- -0.43687 -0.28329 -0.22455 Alpha virt. eigenvalues -- 0.26110 0.32207 0.48973 0.62221 0.62715 Alpha virt. eigenvalues -- 0.70325 0.70637 0.74203 0.74374 0.74506 Alpha virt. eigenvalues -- 0.77414 0.80782 0.80830 0.97182 0.97962 Alpha virt. eigenvalues -- 0.98202 0.99463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796829 0.504229 0.391205 0.392349 -0.027699 -0.032672 2 C 0.504229 4.818274 -0.023307 -0.023905 0.395034 0.503979 3 H 0.391205 -0.023307 0.604693 -0.024489 -0.004321 0.001649 4 H 0.392349 -0.023905 -0.024489 0.607947 0.001925 -0.003084 5 H -0.027699 0.395034 -0.004321 0.001925 0.613911 -0.027698 6 C -0.032672 0.503979 0.001649 -0.003084 -0.027698 4.796782 7 H 0.001648 -0.023289 -0.000047 -0.000001 -0.004315 0.391190 8 H -0.003084 -0.023908 -0.000001 0.000392 0.001925 0.392321 9 C -0.007558 -0.013404 0.000060 0.000075 -0.000037 0.129777 10 C -0.013399 -0.015026 0.000164 -0.003355 -0.000001 -0.013413 11 H 0.000060 0.000164 0.000000 -0.000012 -0.000003 -0.007056 12 H 0.000076 -0.003348 -0.000012 -0.000013 -0.000015 -0.010821 13 H -0.000039 -0.000001 -0.000003 -0.000015 -0.000002 -0.000036 14 C 0.129430 -0.013412 -0.007052 -0.010815 -0.000038 -0.007565 15 H -0.007045 0.000164 -0.000760 -0.001240 -0.000003 0.000060 16 H -0.010828 -0.003362 -0.001243 0.000407 -0.000016 0.000075 7 8 9 10 11 12 1 C 0.001648 -0.003084 -0.007558 -0.013399 0.000060 0.000076 2 C -0.023289 -0.023908 -0.013404 -0.015026 0.000164 -0.003348 3 H -0.000047 -0.000001 0.000060 0.000164 0.000000 -0.000012 4 H -0.000001 0.000392 0.000075 -0.003355 -0.000012 -0.000013 5 H -0.004315 0.001925 -0.000037 -0.000001 -0.000003 -0.000015 6 C 0.391190 0.392321 0.129777 -0.013413 -0.007056 -0.010821 7 H 0.604699 -0.024485 -0.007066 0.000164 -0.000758 -0.001242 8 H -0.024485 0.608026 -0.010831 -0.003354 -0.001241 0.000408 9 C -0.007066 -0.010831 4.796866 0.503952 0.391192 0.392329 10 C 0.000164 -0.003354 0.503952 4.818289 -0.023303 -0.023919 11 H -0.000758 -0.001241 0.391192 -0.023303 0.604717 -0.024484 12 H -0.001242 0.000408 0.392329 -0.023919 -0.024484 0.608018 13 H -0.000003 -0.000016 -0.027707 0.395037 -0.004320 0.001925 14 C 0.000060 0.000075 -0.032682 0.504238 0.001649 -0.003090 15 H 0.000000 -0.000012 0.001649 -0.023307 -0.000047 -0.000001 16 H -0.000012 -0.000013 -0.003090 -0.023909 -0.000001 0.000391 13 14 15 16 1 C -0.000039 0.129430 -0.007045 -0.010828 2 C -0.000001 -0.013412 0.000164 -0.003362 3 H -0.000003 -0.007052 -0.000760 -0.001243 4 H -0.000015 -0.010815 -0.001240 0.000407 5 H -0.000002 -0.000038 -0.000003 -0.000016 6 C -0.000036 -0.007565 0.000060 0.000075 7 H -0.000003 0.000060 0.000000 -0.000012 8 H -0.000016 0.000075 -0.000012 -0.000013 9 C -0.027707 -0.032682 0.001649 -0.003090 10 C 0.395037 0.504238 -0.023307 -0.023909 11 H -0.004320 0.001649 -0.000047 -0.000001 12 H 0.001925 -0.003090 -0.000001 0.000391 13 H 0.613903 -0.027687 -0.004315 0.001925 14 C -0.027687 4.796854 0.391202 0.392352 15 H -0.004315 0.391202 0.604673 -0.024483 16 H 0.001925 0.392352 -0.024483 0.607986 Mulliken atomic charges: 1 1 C -0.113504 2 C -0.078883 3 H 0.063463 4 H 0.063834 5 H 0.051352 6 C -0.113488 7 H 0.063456 8 H 0.063799 9 C -0.113526 10 C -0.078859 11 H 0.063443 12 H 0.063798 13 H 0.051353 14 C -0.113522 15 H 0.063464 16 H 0.063820 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013793 2 C -0.027531 6 C 0.013767 9 C 0.013715 10 C -0.027506 14 C 0.013762 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 563.2015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5014 YY= -34.4696 ZZ= -34.9291 XY= 0.0109 XZ= 0.7615 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5347 YY= 1.4971 ZZ= 1.0376 XY= 0.0109 XZ= 0.7615 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0039 ZZZ= 0.0005 XYY= 0.0011 XXY= 0.0015 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0004 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.8069 YYYY= -297.9049 ZZZZ= -82.0805 XXXY= 0.0727 XXXZ= 4.8457 YYYX= 0.0072 YYYZ= -0.0179 ZZZX= 0.8785 ZZZY= -0.0026 XXYY= -102.9085 XXZZ= -67.7356 YYZZ= -65.4052 XXYZ= 0.0000 YYXZ= 2.4688 ZZXY= 0.0028 N-N= 2.317600099401D+02 E-N=-9.993488990489D+02 KE= 2.285658059845D+02 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Number of steps in this run= 0 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600099401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.069267460 A.U. after 11 cycles Convg = 0.7609D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.74D+01 2.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.84D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.36D-03 1.22D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.89D-06 8.36D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.11D-09 2.64D-05. 30 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 9.83D-12 9.72D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.10D-14 3.29D-08. Inverted reduced A of dimension 273 with in-core refinement. Isotropic polarizability for W= 0.000000 39.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.02926 -11.02920 -11.02873 -11.02866 -11.00213 Alpha occ. eigenvalues -- -11.00205 -1.04867 -0.97987 -0.90847 -0.82498 Alpha occ. eigenvalues -- -0.72392 -0.70956 -0.61373 -0.59022 -0.56695 Alpha occ. eigenvalues -- -0.52452 -0.49027 -0.46770 -0.46706 -0.45707 Alpha occ. eigenvalues -- -0.43687 -0.28329 -0.22455 Alpha virt. eigenvalues -- 0.26110 0.32207 0.48973 0.62221 0.62715 Alpha virt. eigenvalues -- 0.70325 0.70637 0.74203 0.74374 0.74506 Alpha virt. eigenvalues -- 0.77414 0.80782 0.80830 0.97182 0.97962 Alpha virt. eigenvalues -- 0.98202 0.99463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796829 0.504229 0.391205 0.392349 -0.027699 -0.032672 2 C 0.504229 4.818274 -0.023307 -0.023905 0.395034 0.503979 3 H 0.391205 -0.023307 0.604693 -0.024489 -0.004321 0.001649 4 H 0.392349 -0.023905 -0.024489 0.607947 0.001925 -0.003084 5 H -0.027699 0.395034 -0.004321 0.001925 0.613911 -0.027698 6 C -0.032672 0.503979 0.001649 -0.003084 -0.027698 4.796782 7 H 0.001648 -0.023289 -0.000047 -0.000001 -0.004315 0.391190 8 H -0.003084 -0.023908 -0.000001 0.000392 0.001925 0.392321 9 C -0.007558 -0.013404 0.000060 0.000075 -0.000037 0.129777 10 C -0.013399 -0.015026 0.000164 -0.003355 -0.000001 -0.013413 11 H 0.000060 0.000164 0.000000 -0.000012 -0.000003 -0.007056 12 H 0.000076 -0.003348 -0.000012 -0.000013 -0.000015 -0.010821 13 H -0.000039 -0.000001 -0.000003 -0.000015 -0.000002 -0.000036 14 C 0.129430 -0.013412 -0.007052 -0.010815 -0.000038 -0.007565 15 H -0.007045 0.000164 -0.000760 -0.001240 -0.000003 0.000060 16 H -0.010828 -0.003362 -0.001243 0.000407 -0.000016 0.000075 7 8 9 10 11 12 1 C 0.001648 -0.003084 -0.007558 -0.013399 0.000060 0.000076 2 C -0.023289 -0.023908 -0.013404 -0.015026 0.000164 -0.003348 3 H -0.000047 -0.000001 0.000060 0.000164 0.000000 -0.000012 4 H -0.000001 0.000392 0.000075 -0.003355 -0.000012 -0.000013 5 H -0.004315 0.001925 -0.000037 -0.000001 -0.000003 -0.000015 6 C 0.391190 0.392321 0.129777 -0.013413 -0.007056 -0.010821 7 H 0.604699 -0.024485 -0.007066 0.000164 -0.000758 -0.001242 8 H -0.024485 0.608026 -0.010831 -0.003354 -0.001241 0.000408 9 C -0.007066 -0.010831 4.796866 0.503952 0.391192 0.392329 10 C 0.000164 -0.003354 0.503952 4.818289 -0.023303 -0.023919 11 H -0.000758 -0.001241 0.391192 -0.023303 0.604717 -0.024484 12 H -0.001242 0.000408 0.392329 -0.023919 -0.024484 0.608018 13 H -0.000003 -0.000016 -0.027707 0.395037 -0.004320 0.001925 14 C 0.000060 0.000075 -0.032682 0.504238 0.001649 -0.003090 15 H 0.000000 -0.000012 0.001649 -0.023307 -0.000047 -0.000001 16 H -0.000012 -0.000013 -0.003090 -0.023909 -0.000001 0.000391 13 14 15 16 1 C -0.000039 0.129430 -0.007045 -0.010828 2 C -0.000001 -0.013412 0.000164 -0.003362 3 H -0.000003 -0.007052 -0.000760 -0.001243 4 H -0.000015 -0.010815 -0.001240 0.000407 5 H -0.000002 -0.000038 -0.000003 -0.000016 6 C -0.000036 -0.007565 0.000060 0.000075 7 H -0.000003 0.000060 0.000000 -0.000012 8 H -0.000016 0.000075 -0.000012 -0.000013 9 C -0.027707 -0.032682 0.001649 -0.003090 10 C 0.395037 0.504238 -0.023307 -0.023909 11 H -0.004320 0.001649 -0.000047 -0.000001 12 H 0.001925 -0.003090 -0.000001 0.000391 13 H 0.613903 -0.027687 -0.004315 0.001925 14 C -0.027687 4.796854 0.391202 0.392352 15 H -0.004315 0.391202 0.604673 -0.024483 16 H 0.001925 0.392352 -0.024483 0.607986 Mulliken atomic charges: 1 1 C -0.113504 2 C -0.078883 3 H 0.063463 4 H 0.063834 5 H 0.051352 6 C -0.113488 7 H 0.063456 8 H 0.063799 9 C -0.113526 10 C -0.078859 11 H 0.063443 12 H 0.063798 13 H 0.051353 14 C -0.113522 15 H 0.063464 16 H 0.063820 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013793 2 C -0.027531 6 C 0.013767 9 C 0.013715 10 C -0.027506 14 C 0.013762 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.033348 2 C -0.185647 3 H 0.031763 4 H 0.005744 5 H 0.044194 6 C 0.033327 7 H 0.031686 8 H 0.005650 9 C 0.033348 10 C -0.185548 11 H 0.031663 12 H 0.005628 13 H 0.044208 14 C 0.033100 15 H 0.031817 16 H 0.005719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070855 2 C -0.141453 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.070663 7 H 0.000000 8 H 0.000000 9 C 0.070639 10 C -0.141341 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.070636 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 563.2015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5014 YY= -34.4696 ZZ= -34.9291 XY= 0.0109 XZ= 0.7615 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5347 YY= 1.4971 ZZ= 1.0376 XY= 0.0109 XZ= 0.7615 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0039 ZZZ= 0.0005 XYY= 0.0011 XXY= 0.0015 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0004 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.8069 YYYY= -297.9049 ZZZZ= -82.0805 XXXY= 0.0727 XXXZ= 4.8457 YYYX= 0.0072 YYYZ= -0.0179 ZZZX= 0.8785 ZZZY= -0.0026 XXYY= -102.9085 XXZZ= -67.7356 YYZZ= -65.4052 XXYZ= 0.0000 YYXZ= 2.4688 ZZXY= 0.0028 N-N= 2.317600099401D+02 E-N=-9.993488990489D+02 KE= 2.285658059845D+02 Exact polarizability: 41.335 0.017 46.377 5.090 -0.013 29.714 Approx polarizability: 40.780 0.015 45.045 6.176 -0.015 25.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1153.3227 -118.2493 -0.0007 -0.0005 0.0003 37.8853 Low frequencies --- 42.9113 211.5077 400.9218 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1153.3227 211.5075 400.8633 Red. masses -- 8.5473 2.0907 7.3026 Frc consts -- 6.6985 0.0551 0.6914 IR Inten -- 3.2861 1.4537 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.08 -0.05 0.04 0.02 0.14 0.35 0.00 -0.06 2 6 0.00 0.16 0.00 0.00 -0.06 0.00 0.18 0.00 -0.02 3 1 -0.08 0.03 0.04 0.02 -0.06 0.33 0.24 0.01 0.00 4 1 -0.25 -0.04 0.06 0.16 0.21 0.14 0.18 0.00 -0.03 5 1 0.00 0.06 0.00 0.00 -0.21 0.00 0.18 0.00 -0.01 6 6 -0.39 -0.08 0.05 -0.04 0.02 -0.14 0.35 0.00 -0.06 7 1 0.08 0.02 -0.04 -0.02 -0.06 -0.33 0.24 -0.01 0.00 8 1 0.25 -0.04 -0.06 -0.16 0.21 -0.14 0.18 0.00 -0.03 9 6 0.39 -0.08 -0.05 0.04 0.02 0.14 -0.35 0.00 0.06 10 6 0.00 0.16 0.00 0.00 -0.06 0.00 -0.18 0.00 0.02 11 1 -0.08 0.03 0.04 0.02 -0.06 0.33 -0.24 -0.01 0.00 12 1 -0.25 -0.04 0.06 0.16 0.21 0.14 -0.18 0.00 0.03 13 1 0.00 0.06 0.00 0.00 -0.21 0.00 -0.19 0.00 0.02 14 6 -0.39 -0.08 0.05 -0.04 0.02 -0.14 -0.35 0.01 0.06 15 1 0.08 0.02 -0.04 -0.02 -0.06 -0.33 -0.24 0.01 0.00 16 1 0.25 -0.04 -0.06 -0.16 0.21 -0.14 -0.18 0.00 0.03 4 5 6 A A A Frequencies -- 408.2779 456.3340 470.9830 Red. masses -- 1.9194 4.3135 1.7345 Frc consts -- 0.1885 0.5292 0.2267 IR Inten -- 4.3724 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.00 -0.09 -0.05 2 6 -0.07 0.00 0.14 0.00 0.12 0.00 0.02 0.00 0.11 3 1 -0.03 0.03 -0.19 0.17 0.14 0.05 -0.05 0.04 -0.28 4 1 0.16 -0.28 -0.09 0.24 0.24 -0.04 -0.04 -0.37 -0.06 5 1 -0.32 0.00 0.24 0.00 0.11 0.00 -0.02 0.00 0.13 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.00 0.09 -0.05 7 1 -0.03 -0.03 -0.19 -0.17 0.14 -0.05 -0.05 -0.04 -0.28 8 1 0.16 0.28 -0.09 -0.24 0.24 0.04 -0.04 0.37 -0.06 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.00 0.09 0.05 10 6 -0.07 0.00 0.14 0.00 -0.12 0.00 -0.02 0.00 -0.11 11 1 -0.02 0.03 -0.19 -0.17 -0.14 -0.05 0.05 -0.04 0.28 12 1 0.16 -0.28 -0.09 -0.24 -0.24 0.04 0.04 0.37 0.06 13 1 -0.32 0.00 0.24 0.00 -0.11 0.00 0.02 0.00 -0.13 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.00 -0.09 0.05 15 1 -0.02 -0.03 -0.19 0.17 -0.14 0.05 0.05 0.04 0.28 16 1 0.16 0.28 -0.09 0.24 -0.24 -0.04 0.04 -0.37 0.06 7 8 9 A A A Frequencies -- 506.8932 594.0989 881.9316 Red. masses -- 1.4729 2.5401 1.4264 Frc consts -- 0.2230 0.5282 0.6537 IR Inten -- 3.4358 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.05 -0.03 0.09 0.01 0.04 0.02 2 6 0.10 0.00 0.03 0.22 0.00 0.00 -0.12 0.00 0.04 3 1 0.01 0.03 -0.22 -0.02 0.00 0.02 0.31 0.01 -0.14 4 1 -0.22 -0.25 0.02 -0.10 -0.05 0.10 -0.13 -0.05 0.04 5 1 0.39 0.00 -0.09 0.60 0.00 -0.15 0.43 0.00 -0.17 6 6 -0.05 0.06 0.01 -0.05 0.03 0.09 0.01 -0.04 0.02 7 1 0.01 -0.03 -0.22 -0.02 0.00 0.02 0.30 -0.01 -0.14 8 1 -0.21 0.25 0.02 -0.10 0.05 0.10 -0.13 0.05 0.03 9 6 -0.05 -0.06 0.01 0.05 0.03 -0.09 -0.01 -0.04 -0.02 10 6 0.10 0.00 0.03 -0.22 0.00 0.00 0.12 0.00 -0.04 11 1 0.01 0.03 -0.22 0.02 0.00 -0.02 -0.31 -0.01 0.14 12 1 -0.22 -0.25 0.02 0.10 0.05 -0.10 0.13 0.05 -0.04 13 1 0.39 0.00 -0.09 -0.60 0.00 0.15 -0.43 0.00 0.17 14 6 -0.05 0.06 0.01 0.05 -0.03 -0.09 -0.01 0.04 -0.02 15 1 0.01 -0.03 -0.22 0.02 0.00 -0.02 -0.31 0.01 0.14 16 1 -0.21 0.25 0.02 0.10 -0.05 -0.10 0.13 -0.05 -0.04 10 11 12 A A A Frequencies -- 909.4435 915.4288 931.7138 Red. masses -- 1.7230 1.1830 1.1622 Frc consts -- 0.8396 0.5841 0.5944 IR Inten -- 71.1653 21.5934 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.04 -0.03 0.02 0.02 0.03 0.05 2 6 0.16 0.00 -0.02 0.00 0.05 0.00 0.00 0.01 0.00 3 1 -0.36 0.03 0.11 -0.41 0.02 0.16 0.17 0.13 -0.26 4 1 0.12 0.02 -0.03 -0.20 0.05 0.05 -0.26 -0.22 0.07 5 1 -0.35 0.00 0.18 0.00 0.11 0.00 0.00 -0.10 0.00 6 6 -0.05 0.03 0.00 0.04 -0.04 -0.02 -0.02 0.03 -0.05 7 1 -0.36 -0.03 0.11 0.41 0.02 -0.16 -0.17 0.13 0.27 8 1 0.12 -0.02 -0.03 0.20 0.05 -0.05 0.26 -0.23 -0.07 9 6 -0.05 -0.03 0.00 -0.04 -0.04 0.02 -0.02 -0.03 -0.05 10 6 0.16 0.00 -0.02 0.00 0.05 0.00 0.00 -0.02 0.00 11 1 -0.36 0.03 0.10 -0.41 0.02 0.16 -0.17 -0.13 0.26 12 1 0.12 0.02 -0.03 -0.20 0.05 0.05 0.27 0.22 -0.07 13 1 -0.35 0.00 0.18 0.00 0.11 0.00 0.00 0.10 0.00 14 6 -0.05 0.03 0.00 0.04 -0.04 -0.02 0.02 -0.03 0.05 15 1 -0.36 -0.02 0.11 0.41 0.02 -0.16 0.17 -0.13 -0.26 16 1 0.12 -0.02 -0.03 0.20 0.05 -0.05 -0.26 0.22 0.07 13 14 15 A A A Frequencies -- 1041.8156 1129.2924 1134.1896 Red. masses -- 1.2963 1.0355 1.6602 Frc consts -- 0.8290 0.7780 1.2583 IR Inten -- 0.8724 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.01 0.01 0.02 -0.03 0.09 0.03 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 0.00 -0.02 3 1 0.04 -0.18 0.22 -0.26 0.15 -0.07 0.25 0.15 -0.26 4 1 0.15 0.32 -0.08 0.26 -0.22 -0.03 0.11 -0.10 -0.02 5 1 0.00 0.26 0.00 0.00 -0.26 0.00 -0.31 0.00 0.15 6 6 0.00 -0.02 0.08 -0.01 0.01 -0.02 -0.03 -0.09 0.03 7 1 -0.04 -0.18 -0.22 0.26 0.15 0.06 0.25 -0.15 -0.26 8 1 -0.14 0.32 0.08 -0.26 -0.22 0.03 0.11 0.10 -0.02 9 6 0.00 -0.02 -0.08 -0.01 -0.01 -0.02 0.03 -0.10 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 0.00 0.02 11 1 0.04 -0.18 0.22 0.26 -0.15 0.07 -0.25 -0.15 0.26 12 1 0.15 0.32 -0.08 -0.26 0.22 0.03 -0.11 0.10 0.02 13 1 0.00 0.26 0.00 0.00 0.26 0.00 0.32 0.00 -0.15 14 6 0.00 -0.02 0.08 0.01 -0.01 0.02 0.03 0.10 -0.03 15 1 -0.04 -0.18 -0.22 -0.26 -0.15 -0.07 -0.25 0.15 0.26 16 1 -0.14 0.32 0.08 0.26 0.22 -0.03 -0.11 -0.10 0.02 16 17 18 A A A Frequencies -- 1157.1250 1184.9388 1202.8011 Red. masses -- 1.3235 1.0455 1.4099 Frc consts -- 1.0441 0.8649 1.2018 IR Inten -- 5.5795 2.5575 9.6167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.03 0.02 0.01 -0.02 -0.03 -0.09 0.02 2 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.06 3 1 -0.10 -0.17 0.21 -0.26 0.10 0.00 0.41 -0.27 0.05 4 1 0.24 0.08 -0.05 0.38 -0.11 -0.09 0.04 0.01 0.02 5 1 0.41 0.00 -0.14 0.00 -0.13 0.00 -0.30 0.00 0.07 6 6 -0.01 0.07 -0.03 -0.02 0.01 0.02 -0.03 0.09 0.02 7 1 -0.09 0.17 0.21 0.26 0.09 0.00 0.41 0.26 0.05 8 1 0.24 -0.09 -0.05 -0.38 -0.11 0.09 0.04 -0.01 0.02 9 6 -0.01 -0.07 -0.03 0.02 0.01 -0.02 -0.03 -0.07 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.05 11 1 -0.09 -0.17 0.21 -0.26 0.10 0.00 0.32 -0.20 0.03 12 1 0.24 0.08 -0.05 0.38 -0.12 -0.09 -0.02 0.00 0.03 13 1 0.41 0.00 -0.14 0.00 -0.13 0.00 -0.29 0.00 0.07 14 6 -0.01 0.07 -0.03 -0.02 0.01 0.02 -0.03 0.07 0.02 15 1 -0.09 0.17 0.21 0.26 0.09 0.00 0.32 0.20 0.03 16 1 0.24 -0.09 -0.05 -0.38 -0.11 0.09 -0.02 0.00 0.03 19 20 21 A A A Frequencies -- 1202.9928 1281.1934 1289.0552 Red. masses -- 1.2760 1.2324 1.1555 Frc consts -- 1.0880 1.1919 1.1313 IR Inten -- 0.1511 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.07 0.02 0.02 -0.02 0.04 -0.03 2 6 0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.03 3 1 0.30 -0.21 0.07 0.35 -0.07 -0.09 -0.15 0.08 -0.02 4 1 0.24 0.03 -0.04 0.32 -0.05 -0.05 0.39 0.00 -0.11 5 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.31 0.00 -0.09 6 6 -0.03 0.06 -0.01 0.06 0.02 -0.02 -0.02 -0.04 -0.03 7 1 0.30 0.21 0.07 -0.36 -0.07 0.09 -0.14 -0.08 -0.02 8 1 0.24 -0.03 -0.04 -0.31 -0.05 0.04 0.40 0.00 -0.11 9 6 0.04 0.08 0.00 0.06 -0.02 -0.02 0.02 -0.04 0.03 10 6 -0.01 0.00 0.03 0.00 -0.02 0.00 0.01 0.00 -0.03 11 1 -0.38 0.27 -0.08 -0.35 0.07 0.09 0.15 -0.08 0.02 12 1 -0.24 -0.03 0.04 -0.32 0.05 0.05 -0.39 0.00 0.11 13 1 0.08 0.00 0.00 0.00 0.02 0.00 -0.31 0.00 0.09 14 6 0.03 -0.08 0.00 -0.06 -0.02 0.02 0.02 0.04 0.03 15 1 -0.38 -0.27 -0.08 0.36 0.07 -0.09 0.14 0.08 0.02 16 1 -0.24 0.03 0.04 0.31 0.05 -0.04 -0.40 0.00 0.11 22 23 24 A A A Frequencies -- 1320.8520 1443.3707 1471.2768 Red. masses -- 1.3760 1.3414 1.9827 Frc consts -- 1.4144 1.6465 2.5287 IR Inten -- 0.7656 4.3001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 -0.01 -0.04 0.06 -0.03 0.02 -0.08 2 6 -0.02 0.00 0.02 0.00 0.08 0.00 0.07 0.00 0.15 3 1 -0.15 -0.08 0.14 0.10 -0.07 0.03 0.09 -0.05 -0.01 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.16 0.42 -0.05 5 1 -0.09 0.00 0.04 0.00 0.54 0.00 0.05 0.00 0.18 6 6 0.06 0.06 -0.03 0.01 -0.04 -0.06 -0.03 -0.02 -0.08 7 1 -0.15 0.08 0.14 -0.10 -0.07 -0.03 0.09 0.05 -0.01 8 1 -0.42 -0.11 0.06 -0.18 -0.21 -0.02 -0.16 -0.41 -0.05 9 6 0.06 -0.06 -0.03 -0.01 -0.04 0.06 0.03 -0.02 0.08 10 6 -0.02 0.00 0.02 0.00 0.08 0.00 -0.07 0.00 -0.15 11 1 -0.15 -0.08 0.14 0.10 -0.07 0.03 -0.09 0.05 0.01 12 1 -0.42 0.11 0.06 0.18 -0.21 0.02 0.16 -0.41 0.05 13 1 -0.09 0.00 0.04 0.00 0.54 0.00 -0.05 0.00 -0.18 14 6 0.06 0.06 -0.03 0.01 -0.04 -0.06 0.03 0.02 0.08 15 1 -0.14 0.08 0.14 -0.10 -0.07 -0.03 -0.09 -0.05 0.01 16 1 -0.42 -0.11 0.06 -0.18 -0.21 -0.02 0.16 0.41 0.05 25 26 27 A A A Frequencies -- 1482.5508 1498.8831 1660.7182 Red. masses -- 1.2309 2.0025 1.4288 Frc consts -- 1.5941 2.6507 2.3217 IR Inten -- 0.0000 2.4173 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.05 -0.05 0.04 -0.07 -0.03 -0.01 -0.02 2 6 0.00 0.05 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.01 0.05 0.19 -0.02 -0.08 0.12 -0.20 0.23 4 1 0.08 -0.20 0.04 -0.07 0.40 -0.06 0.00 -0.17 -0.03 5 1 0.00 0.62 0.00 0.05 0.00 0.18 0.00 -0.45 0.00 6 6 -0.03 -0.03 -0.05 -0.05 -0.04 -0.07 0.03 -0.01 0.02 7 1 0.05 -0.01 -0.05 0.19 0.02 -0.08 -0.12 -0.20 -0.23 8 1 -0.08 -0.20 -0.04 -0.07 -0.40 -0.06 0.00 -0.17 0.03 9 6 -0.03 0.03 -0.05 -0.05 0.04 -0.07 -0.03 -0.01 -0.02 10 6 0.00 -0.04 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.01 -0.05 0.19 -0.03 -0.08 0.12 -0.20 0.23 12 1 -0.08 0.20 -0.04 -0.07 0.40 -0.06 0.00 -0.17 -0.03 13 1 0.00 -0.62 0.00 0.05 0.00 0.18 0.00 -0.45 0.00 14 6 0.03 0.03 0.05 -0.05 -0.04 -0.07 0.03 -0.01 0.02 15 1 -0.05 0.01 0.05 0.19 0.02 -0.08 -0.12 -0.20 -0.23 16 1 0.08 0.20 0.04 -0.07 -0.40 -0.06 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1703.7435 1801.9009 1804.4531 Red. masses -- 1.2052 1.3394 1.3042 Frc consts -- 2.0612 2.5622 2.5020 IR Inten -- 0.0000 15.8951 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 -0.07 0.04 -0.01 0.06 -0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 -0.03 0.03 0.00 0.03 3 1 -0.06 0.19 -0.31 -0.08 0.14 -0.33 0.05 -0.14 0.34 4 1 0.09 0.28 0.02 0.09 0.31 0.06 -0.09 -0.31 -0.06 5 1 0.00 0.23 0.00 -0.01 0.00 -0.05 0.02 0.00 0.04 6 6 0.01 0.00 -0.02 0.02 0.07 0.04 -0.01 -0.06 -0.04 7 1 0.06 0.19 0.31 -0.08 -0.14 -0.33 0.05 0.14 0.34 8 1 -0.09 0.28 -0.02 0.09 -0.31 0.06 -0.09 0.31 -0.06 9 6 0.01 0.00 -0.02 0.02 -0.07 0.04 0.01 -0.06 0.04 10 6 0.00 0.09 0.00 -0.03 0.00 -0.03 -0.03 0.00 -0.03 11 1 0.06 -0.19 0.31 -0.08 0.14 -0.33 -0.05 0.14 -0.34 12 1 -0.09 -0.28 -0.02 0.09 0.31 0.06 0.09 0.31 0.06 13 1 0.00 -0.23 0.00 -0.01 0.00 -0.05 -0.02 0.00 -0.04 14 6 -0.01 0.00 0.02 0.02 0.07 0.04 0.01 0.06 0.04 15 1 -0.06 -0.19 -0.31 -0.08 -0.14 -0.33 -0.05 -0.14 -0.33 16 1 0.09 -0.28 0.02 0.09 -0.31 0.06 0.08 -0.31 0.06 31 32 33 A A A Frequencies -- 1808.9326 1914.8067 3705.1471 Red. masses -- 1.5736 3.4014 1.0607 Frc consts -- 3.0338 7.3477 8.5794 IR Inten -- 5.0607 0.0000 5.3081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 -0.03 0.14 -0.04 0.00 -0.03 0.02 2 6 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.00 0.01 3 1 -0.03 -0.06 0.30 0.03 0.02 0.22 0.10 0.30 0.15 4 1 -0.13 -0.33 -0.04 -0.06 -0.29 -0.09 -0.05 0.02 -0.32 5 1 0.00 0.19 0.00 0.00 0.32 0.00 -0.06 0.00 -0.15 6 6 -0.02 0.08 0.03 0.03 0.14 0.04 0.00 0.03 0.02 7 1 0.03 -0.06 -0.29 -0.03 0.02 -0.22 0.11 -0.31 0.16 8 1 0.13 -0.33 0.04 0.06 -0.29 0.09 -0.05 -0.02 -0.34 9 6 0.02 0.08 -0.03 0.03 -0.14 0.04 0.00 -0.03 0.02 10 6 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 0.00 0.01 11 1 -0.03 -0.06 0.29 -0.03 -0.02 -0.22 0.11 0.30 0.15 12 1 -0.13 -0.32 -0.04 0.06 0.29 0.09 -0.05 0.02 -0.32 13 1 0.00 0.19 0.00 0.00 -0.32 0.00 -0.06 0.00 -0.15 14 6 -0.02 0.08 0.03 -0.03 -0.14 -0.04 0.00 0.03 0.02 15 1 0.03 -0.06 -0.30 0.03 -0.02 0.22 0.11 -0.30 0.15 16 1 0.13 -0.33 0.04 -0.06 0.29 -0.09 -0.05 -0.02 -0.33 34 35 36 A A A Frequencies -- 3713.7171 3714.3213 3714.7678 Red. masses -- 1.0624 1.0622 1.0650 Frc consts -- 8.6331 8.6339 8.6591 IR Inten -- 9.4937 0.0999 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 0.04 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 -0.10 -0.29 -0.15 -0.09 -0.25 -0.12 -0.13 -0.38 -0.19 4 1 0.05 -0.02 0.32 0.05 -0.02 0.26 0.07 -0.02 0.41 5 1 0.00 0.00 -0.01 0.04 0.00 0.10 0.01 0.00 0.03 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.00 0.02 0.01 7 1 0.12 -0.34 0.17 -0.12 0.34 -0.17 0.07 -0.22 0.11 8 1 -0.06 -0.02 -0.37 0.06 0.02 0.37 -0.04 -0.01 -0.24 9 6 0.01 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 11 1 -0.12 -0.33 -0.17 0.06 0.19 0.09 0.13 0.37 0.19 12 1 0.06 -0.02 0.36 -0.04 0.01 -0.20 -0.06 0.02 -0.41 13 1 0.00 0.00 0.01 -0.04 0.00 -0.10 -0.01 0.00 -0.03 14 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 15 1 0.09 -0.27 0.14 0.14 -0.40 0.20 -0.07 0.22 -0.11 16 1 -0.05 -0.02 -0.29 -0.07 -0.03 -0.44 0.04 0.01 0.25 37 38 39 A A A Frequencies -- 3771.2844 3774.2306 3869.6223 Red. masses -- 1.0978 1.0969 1.1192 Frc consts -- 9.1991 9.2062 9.8740 IR Inten -- 7.5135 0.0035 0.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.06 -0.02 0.00 -0.06 0.00 0.00 0.00 3 1 0.02 0.05 0.03 0.01 0.03 0.02 0.10 0.27 0.14 4 1 -0.01 0.00 -0.10 -0.01 0.00 -0.08 0.05 -0.02 0.34 5 1 0.26 0.00 0.65 0.25 0.00 0.63 0.00 0.00 -0.01 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.03 0.05 7 1 0.02 -0.05 0.03 0.01 -0.03 0.01 -0.12 0.36 -0.18 8 1 -0.01 0.00 -0.10 -0.01 0.00 -0.08 -0.07 -0.03 -0.44 9 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.06 0.03 0.00 0.06 0.00 0.00 0.00 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 0.09 0.24 0.12 12 1 -0.01 0.00 -0.09 0.01 0.00 0.08 0.05 -0.02 0.30 13 1 0.25 0.00 0.62 -0.26 0.00 -0.66 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.04 15 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.09 0.27 -0.13 16 1 -0.01 0.00 -0.09 0.01 0.00 0.08 -0.05 -0.02 -0.33 40 41 42 A A A Frequencies -- 3870.0790 3871.1065 3871.3488 Red. masses -- 1.1176 1.1181 1.1195 Frc consts -- 9.8620 9.8723 9.8859 IR Inten -- 0.0098 0.9877 0.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 -0.21 -0.10 0.13 0.36 0.18 0.10 0.30 0.15 4 1 -0.04 0.02 -0.26 0.07 -0.03 0.44 0.06 -0.02 0.36 5 1 0.00 0.00 0.01 0.02 0.00 0.04 0.02 0.00 0.04 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.03 7 1 0.10 -0.30 0.15 0.09 -0.27 0.13 0.08 -0.22 0.11 8 1 0.05 0.02 0.37 0.05 0.02 0.32 0.04 0.02 0.27 9 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.02 0.03 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 0.31 0.15 0.09 0.27 0.13 -0.12 -0.34 -0.17 12 1 0.06 -0.02 0.38 0.05 -0.02 0.32 -0.06 0.03 -0.41 13 1 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.00 -0.05 14 6 0.02 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 15 1 -0.12 0.33 -0.17 0.09 -0.26 0.13 -0.10 0.30 -0.15 16 1 -0.06 -0.03 -0.41 0.05 0.02 0.31 -0.06 -0.02 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10939 447.45653 730.17507 X 0.99990 0.00163 0.01381 Y -0.00163 1.00000 -0.00003 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19357 0.11862 Rotational constants (GHZ): 4.59094 4.03333 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 437223.1 (Joules/Mol) 104.49883 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 304.31 576.75 587.42 656.56 677.64 (Kelvin) 729.31 854.77 1268.90 1308.48 1317.10 1340.53 1498.94 1624.80 1631.84 1664.84 1704.86 1730.56 1730.84 1843.35 1854.66 1900.41 2076.69 2116.84 2133.06 2156.56 2389.40 2451.30 2592.53 2596.20 2602.65 2754.98 5330.87 5343.20 5344.07 5344.72 5426.03 5430.27 5567.52 5568.17 5569.65 5570.00 Zero-point correction= 0.166529 (Hartree/Particle) Thermal correction to Energy= 0.171822 Thermal correction to Enthalpy= 0.172767 Thermal correction to Gibbs Free Energy= 0.138044 Sum of electronic and zero-point Energies= -229.902738 Sum of electronic and thermal Energies= -229.897445 Sum of electronic and thermal Enthalpies= -229.896501 Sum of electronic and thermal Free Energies= -229.931223 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.820 20.240 73.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 106.043 14.279 7.596 Vibration 1 0.643 1.823 2.031 Vibration 2 0.767 1.468 0.959 Vibration 3 0.773 1.452 0.933 Vibration 4 0.815 1.347 0.777 Vibration 5 0.828 1.314 0.735 Vibration 6 0.862 1.235 0.641 Vibration 7 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.319379D-63 -63.495694 -146.204237 Total V=0 0.126586D+14 13.102387 30.169361 Vib (Bot) 0.851760D-76 -76.069683 -175.156918 Vib (Bot) 1 0.938482D+00 -0.027574 -0.063492 Vib (Bot) 2 0.444350D+00 -0.352275 -0.811142 Vib (Bot) 3 0.433895D+00 -0.362615 -0.834952 Vib (Bot) 4 0.373855D+00 -0.427297 -0.983887 Vib (Bot) 5 0.357836D+00 -0.446316 -1.027681 Vib (Bot) 6 0.322247D+00 -0.491811 -1.132436 Vib (Bot) 7 0.252862D+00 -0.597116 -1.374910 Vib (V=0) 0.337596D+01 0.528397 1.216680 Vib (V=0) 1 0.156337D+01 0.194061 0.446841 Vib (V=0) 2 0.116891D+01 0.067783 0.156076 Vib (V=0) 3 0.116202D+01 0.065212 0.150156 Vib (V=0) 4 0.112431D+01 0.050887 0.117173 Vib (V=0) 5 0.111485D+01 0.047218 0.108724 Vib (V=0) 6 0.109485D+01 0.039354 0.090615 Vib (V=0) 7 0.106030D+01 0.025430 0.058555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108192 11.762047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032914696 -0.001199409 -0.011501982 2 6 0.007550111 -0.000035868 0.002956722 3 1 0.004174838 0.006054457 -0.001939545 4 1 0.001370136 0.000880471 0.008568803 5 1 0.002092968 0.000001547 -0.005812003 6 6 -0.033205744 0.001299892 -0.011460349 7 1 0.004169461 -0.006039575 -0.001943423 8 1 0.001415136 -0.000897850 0.008528705 9 6 0.033131853 0.001179827 0.011477400 10 6 -0.007521931 0.000042544 -0.002956509 11 1 -0.004135179 -0.006053299 0.001948927 12 1 -0.001366634 -0.000915546 -0.008572854 13 1 -0.002121295 0.000050763 0.005813615 14 6 0.032897412 -0.001347479 0.011481168 15 1 -0.004112077 0.006080127 0.001944567 16 1 -0.001424358 0.000899398 -0.008533241 ------------------------------------------------------------------- Cartesian Forces: Max 0.033205744 RMS 0.010840866 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.032915( 1) -0.001199( 17) -0.011502( 33) 2 C 0.007550( 2) -0.000036( 18) 0.002957( 34) 3 H 0.004175( 3) 0.006054( 19) -0.001940( 35) 4 H 0.001370( 4) 0.000880( 20) 0.008569( 36) 5 H 0.002093( 5) 0.000002( 21) -0.005812( 37) 6 C -0.033206( 6) 0.001300( 22) -0.011460( 38) 7 H 0.004169( 7) -0.006040( 23) -0.001943( 39) 8 H 0.001415( 8) -0.000898( 24) 0.008529( 40) 9 C 0.033132( 9) 0.001180( 25) 0.011477( 41) 10 C -0.007522( 10) 0.000043( 26) -0.002957( 42) 11 H -0.004135( 11) -0.006053( 27) 0.001949( 43) 12 H -0.001367( 12) -0.000916( 28) -0.008573( 44) 13 H -0.002121( 13) 0.000051( 29) 0.005814( 45) 14 C 0.032897( 14) -0.001347( 30) 0.011481( 46) 15 H -0.004112( 15) 0.006080( 31) 0.001945( 47) 16 H -0.001424( 16) 0.000899( 32) -0.008533( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033205744 RMS 0.010840866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9803 D2E/DX2 = 0.1023 ! ! Y1 1.2038 D2E/DX2 = 0.9593 ! ! Z1 0.2569 D2E/DX2 = 0.8945 ! ! X2 1.4124 D2E/DX2 = 0.3764 ! ! Y2 -0.0033 D2E/DX2 = 0.849 ! ! Z2 -0.2777 D2E/DX2 = 0.837 ! ! X3 1.3058 D2E/DX2 = 0.0873 ! ! Y3 2.1226 D2E/DX2 = 0.386 ! ! Z3 -0.1986 D2E/DX2 = 0.1467 ! ! X4 0.8262 D2E/DX2 = 0.0619 ! ! Y4 1.276 D2E/DX2 = 0.0714 ! ! Z4 1.3176 D2E/DX2 = 0.4937 ! ! X5 1.8041 D2E/DX2 = 0.0953 ! ! Y5 -0.0042 D2E/DX2 = 0.0781 ! ! Z5 -1.2798 D2E/DX2 = 0.4355 ! ! X6 0.9741 D2E/DX2 = 0.1013 ! ! Y6 -1.2085 D2E/DX2 = 0.96 ! ! Z6 0.2566 D2E/DX2 = 0.8943 ! ! X7 1.2952 D2E/DX2 = 0.0863 ! ! Y7 -2.129 D2E/DX2 = 0.387 ! ! Z7 -0.1988 D2E/DX2 = 0.1467 ! ! X8 0.8199 D2E/DX2 = 0.062 ! ! Y8 -1.28 D2E/DX2 = 0.0714 ! ! Z8 1.3173 D2E/DX2 = 0.4936 ! ! X9 -0.9802 D2E/DX2 = 0.1024 ! ! Y9 -1.2038 D2E/DX2 = 0.959 ! ! Z9 -0.2566 D2E/DX2 = 0.8945 ! ! X10 -1.4124 D2E/DX2 = 0.3764 ! ! Y10 0.0035 D2E/DX2 = 0.8491 ! ! Z10 0.2778 D2E/DX2 = 0.8371 ! ! X11 -1.3064 D2E/DX2 = 0.0875 ! ! Y11 -2.1225 D2E/DX2 = 0.3858 ! ! Z11 0.1987 D2E/DX2 = 0.1467 ! ! X12 -0.8268 D2E/DX2 = 0.0618 ! ! Y12 -1.2758 D2E/DX2 = 0.0714 ! ! Z12 -1.3174 D2E/DX2 = 0.4938 ! ! X13 -1.8039 D2E/DX2 = 0.0952 ! ! Y13 0.0044 D2E/DX2 = 0.0781 ! ! Z13 1.2799 D2E/DX2 = 0.4355 ! ! X14 -0.9742 D2E/DX2 = 0.1015 ! ! Y14 1.2084 D2E/DX2 = 0.9603 ! ! Z14 -0.2569 D2E/DX2 = 0.8942 ! ! X15 -1.2956 D2E/DX2 = 0.0863 ! ! Y15 2.1289 D2E/DX2 = 0.3871 ! ! Z15 0.1981 D2E/DX2 = 0.1465 ! ! X16 -0.8192 D2E/DX2 = 0.0621 ! ! Y16 1.2794 D2E/DX2 = 0.0714 ! ! Z16 -1.3175 D2E/DX2 = 0.4935 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Expert switch is set: DXMaxT, EigMax, EigMin relaxed. Number of steps in this run= 58 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.986208 1.202522 0.257685 2 2 C 0 1.412442 -0.000875 -0.277744 3 3 H 0 1.301775 2.123939 -0.200648 4 4 H 0 0.812960 1.273720 1.314447 5 5 H 0 1.804129 -0.001044 -1.279761 6 6 C 0 0.968220 -1.209741 0.255843 7 7 H 0 1.299306 -2.127689 -0.196745 8 8 H 0 0.833094 -1.282351 1.320437 9 9 C 0 -0.974253 -1.205038 -0.255864 10 10 C 0 -1.412391 0.005960 0.277843 11 11 H 0 -1.310455 -2.121149 0.196628 12 12 H 0 -0.840018 -1.278078 -1.320482 13 13 H 0 -1.803892 0.007507 1.279917 14 14 C 0 -0.980125 1.207155 -0.257679 15 15 H 0 -1.291556 2.130234 0.200151 16 16 H 0 -0.805952 1.277037 -1.314412 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986208 1.202522 0.257685 2 6 0 1.412442 -0.000875 -0.277744 3 1 0 1.301775 2.123939 -0.200648 4 1 0 0.812960 1.273720 1.314447 5 1 0 1.804129 -0.001044 -1.279761 6 6 0 0.968220 -1.209741 0.255843 7 1 0 1.299306 -2.127689 -0.196745 8 1 0 0.833094 -1.282351 1.320437 9 6 0 -0.974253 -1.205038 -0.255864 10 6 0 -1.412391 0.005960 0.277843 11 1 0 -1.310455 -2.121149 0.196628 12 1 0 -0.840018 -1.278078 -1.320482 13 1 0 -1.803892 0.007507 1.279917 14 6 0 -0.980125 1.207155 -0.257679 15 1 0 -1.291556 2.130234 0.200151 16 1 0 -0.805952 1.277037 -1.314412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384385 0.000000 3 H 1.076412 2.129090 0.000000 4 H 1.073233 2.125804 1.804807 0.000000 5 H 2.116910 1.075852 2.435651 3.055709 0.000000 6 C 2.412330 1.394061 3.381281 2.704131 2.125505 7 H 3.375624 2.131361 4.251631 3.753640 2.439342 8 H 2.706931 2.128851 3.759810 2.556157 3.057071 9 C 3.146980 2.673350 4.033044 3.435731 3.196463 10 C 2.680569 2.878959 3.475844 2.762960 3.573819 11 H 4.040442 3.483498 5.000235 4.157348 4.046629 12 H 3.461082 2.791438 4.173132 4.023290 2.936663 13 H 3.202761 3.573679 4.039372 2.907301 4.423782 14 C 2.032754 2.680320 2.459840 2.385616 3.202572 15 H 2.460116 3.475861 2.624128 2.530663 4.039276 16 H 2.385137 2.762066 2.529867 3.087358 2.906410 6 7 8 9 10 6 C 0.000000 7 H 1.075678 0.000000 8 H 1.075589 1.798275 0.000000 9 C 2.008747 2.454353 2.399417 0.000000 10 C 2.673148 3.482958 2.790869 1.394032 0.000000 11 H 2.454899 2.639250 2.561509 1.075658 2.131098 12 H 2.399832 2.561510 3.126304 1.075531 2.128616 13 H 3.196095 4.045916 2.935825 2.125369 1.075839 14 C 3.146607 4.039889 3.460615 2.412201 1.384380 15 H 4.033003 5.000000 4.173117 3.381223 2.129126 16 H 3.434741 4.156134 4.022358 2.703618 2.125719 11 12 13 14 15 11 H 0.000000 12 H 1.798250 0.000000 13 H 2.438887 3.056773 0.000000 14 C 3.375370 2.706578 2.117062 0.000000 15 H 4.251426 3.759361 2.436052 1.076416 0.000000 16 H 3.753056 2.555350 3.055836 1.073267 1.804897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986162 -1.202515 0.257684 2 6 0 -1.412442 0.000864 -0.277745 3 1 0 -1.301694 -2.123945 -0.200649 4 1 0 -0.812911 -1.273707 1.314446 5 1 0 -1.804129 0.001019 -1.279762 6 6 0 -0.968266 1.209748 0.255842 7 1 0 -1.299388 2.127683 -0.196746 8 1 0 -0.833143 1.282363 1.320436 9 6 0 0.974206 1.205120 -0.255865 10 6 0 1.412392 -0.005862 0.277842 11 1 0 1.310374 2.121243 0.196628 12 1 0 0.839969 1.278154 -1.320483 13 1 0 1.803892 -0.007394 1.279917 14 6 0 0.980171 -1.207074 -0.257680 15 1 0 1.291637 -2.130140 0.200150 16 1 0 0.806001 -1.276962 -1.314412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909257 4.0332484 2.4716189 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7582008322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.069441988 A.U. after 10 cycles Convg = 0.2593D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 2.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.81D-01 2.32D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.36D-03 1.16D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.79D-06 8.17D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.07D-09 2.00D-05. 29 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 9.80D-12 9.64D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 3.23D-08. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 39.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025230592 -0.003441730 -0.011387797 2 6 0.007563498 0.005107160 0.002921707 3 1 0.004023376 0.005582313 -0.001385313 4 1 0.001742996 0.001138085 0.009193252 5 1 0.002115662 -0.000177548 -0.005804353 6 6 -0.040784660 -0.001118545 -0.011299826 7 1 0.004302404 -0.006424819 -0.002479812 8 1 0.001004653 -0.000602238 0.007581814 9 6 0.040703183 -0.001264780 0.011318863 10 6 -0.007510846 0.005185559 -0.002921884 11 1 -0.004273873 -0.006446036 0.002488485 12 1 -0.000954017 -0.000623432 -0.007631252 13 1 -0.002144454 -0.000128335 0.005806736 14 6 0.025199810 -0.003548848 0.011372122 15 1 -0.003962114 0.005604152 0.001389354 16 1 -0.001795026 0.001159040 -0.009162099 ------------------------------------------------------------------- Cartesian Forces: Max 0.040784660 RMS 0.011105602 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.025231( 1) -0.003442( 17) -0.011388( 33) 2 C 0.007563( 2) 0.005107( 18) 0.002922( 34) 3 H 0.004023( 3) 0.005582( 19) -0.001385( 35) 4 H 0.001743( 4) 0.001138( 20) 0.009193( 36) 5 H 0.002116( 5) -0.000178( 21) -0.005804( 37) 6 C -0.040785( 6) -0.001119( 22) -0.011300( 38) 7 H 0.004302( 7) -0.006425( 23) -0.002480( 39) 8 H 0.001005( 8) -0.000602( 24) 0.007582( 40) 9 C 0.040703( 9) -0.001265( 25) 0.011319( 41) 10 C -0.007511( 10) 0.005186( 26) -0.002922( 42) 11 H -0.004274( 11) -0.006446( 27) 0.002488( 43) 12 H -0.000954( 12) -0.000623( 28) -0.007631( 44) 13 H -0.002144( 13) -0.000128( 29) 0.005807( 45) 14 C 0.025200( 14) -0.003549( 30) 0.011372( 46) 15 H -0.003962( 15) 0.005604( 31) 0.001389( 47) 16 H -0.001795( 16) 0.001159( 32) -0.009162( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040784660 RMS 0.011105602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.10142 Y1 0.09872 0.96639 Z1 -0.20789 0.03167 0.89603 X2 -0.10044 0.10434 0.07913 0.37645 Y2 -0.06852 -0.37342 -0.13585 0.00102 0.85074 Z2 0.06836 -0.15496 -0.22271 -0.30341 0.00837 X3 -0.07437 -0.12113 0.06372 0.00834 0.03082 Y3 -0.10231 -0.37768 0.15096 -0.01672 -0.01827 Z3 0.06627 0.14704 -0.15750 -0.00728 -0.01255 X4 -0.03552 -0.01350 0.06865 -0.00370 0.02337 Y4 0.00272 -0.08218 -0.02070 0.00533 0.00487 Z4 0.08538 -0.02591 -0.48538 -0.00253 0.00965 X5 0.00025 -0.00103 0.01085 -0.10190 -0.00083 Y5 0.01268 0.00331 -0.03984 -0.00048 -0.07930 Z5 0.00302 0.00832 -0.00607 0.15504 -0.00042 X6 0.14521 -0.07313 -0.01821 -0.10103 0.06737 Y6 0.07404 -0.09169 0.00857 -0.10486 -0.35317 Z6 -0.01809 -0.00854 0.01993 0.07716 0.12724 X7 -0.00409 0.00189 0.00590 0.00828 -0.03151 Y7 -0.00412 -0.00424 0.00323 0.01696 -0.01882 Z7 0.00006 0.00466 -0.00013 -0.00770 0.01231 X8 -0.01839 0.00950 -0.00117 -0.00361 -0.02282 Y8 -0.00113 0.00193 -0.00045 -0.00411 0.00427 Z8 -0.00261 0.00119 0.00158 -0.00244 -0.00826 X9 -0.13739 0.07814 0.01010 -0.03464 -0.18982 Y9 0.07921 -0.04688 -0.00318 0.00036 0.07950 Z9 0.00992 -0.00322 -0.00021 0.00755 0.00560 X10 -0.03463 0.00227 0.00669 -0.01627 -0.00048 Y10 -0.19097 0.07904 0.00561 -0.00031 -0.17425 Z10 0.00791 -0.00955 0.00235 0.00101 0.00020 X11 0.00773 -0.00503 -0.00034 -0.00121 0.00896 Y11 -0.00005 0.00199 -0.00030 -0.00073 -0.00073 Z11 0.00363 -0.00233 0.00007 -0.00076 0.00403 X12 0.01255 -0.00844 -0.00009 0.00212 0.01742 Y12 -0.00007 0.00077 0.00007 -0.00188 0.00030 Z12 0.00295 -0.00052 -0.00037 0.00066 0.00450 X13 0.00042 -0.00074 0.00005 0.00069 0.00028 Y13 0.00092 0.00022 -0.00019 -0.00004 0.00013 Z13 -0.00069 0.00183 0.00039 -0.00322 0.00013 X14 0.18389 -0.09997 -0.00298 -0.03370 0.19153 Y14 0.09871 -0.07756 0.00017 -0.00171 0.07813 Z14 -0.00296 -0.00016 -0.04646 0.00665 -0.00562 X15 -0.01925 0.01659 0.00532 -0.00086 -0.00897 Y15 -0.00112 0.00090 -0.00030 0.00082 -0.00046 Z15 -0.00809 0.00711 0.00200 -0.00062 -0.00398 X16 -0.02738 0.01152 -0.01973 0.00147 -0.01785 Y16 0.00129 -0.00091 0.00053 0.00201 0.00048 Z16 -0.00718 0.00336 -0.00353 0.00075 -0.00535 Z2 X3 Y3 Z3 X4 Z2 0.83699 X3 -0.00809 0.08450 Y3 0.01847 0.10891 0.38671 Z3 0.01153 -0.06259 -0.15823 0.14728 X4 0.01975 -0.00138 0.00391 0.01112 0.06405 Y4 -0.03818 -0.00300 0.00885 0.03490 -0.00482 Z4 -0.00291 -0.00165 -0.00923 -0.00509 -0.07861 X5 0.14073 -0.00540 0.00067 -0.00326 0.00802 Y5 0.00016 -0.00088 0.00241 0.00040 0.00342 Z5 -0.42681 -0.00265 0.00070 0.00066 0.00426 X6 0.06611 -0.00280 0.00416 0.00057 -0.01926 Y6 0.14650 -0.00214 -0.00430 -0.00459 -0.00957 Z6 -0.21475 0.00617 -0.00304 0.00000 -0.00152 X7 -0.00875 0.00088 -0.00040 0.00005 0.00058 Y7 -0.01829 0.00029 -0.00091 -0.00083 0.00019 Z7 0.01116 0.00012 0.00078 0.00100 0.00028 X8 0.02062 0.00046 -0.00013 0.00023 0.00211 Y8 0.03839 -0.00041 0.00039 -0.00045 0.00005 Z8 -0.00344 0.00063 -0.00035 0.00035 -0.00018 X9 0.00763 0.00767 0.00008 0.00361 0.01285 Y9 -0.01009 -0.00488 0.00194 -0.00233 -0.00877 Z9 0.00288 -0.00044 -0.00034 0.00005 -0.00005 X10 0.00101 -0.00082 -0.00082 -0.00060 0.00156 Y10 -0.00021 0.00897 -0.00050 0.00397 0.01786 Z10 0.00555 -0.00216 0.00029 -0.00106 -0.00400 X11 -0.00244 -0.00043 0.00033 -0.00027 -0.00109 Y11 0.00043 0.00030 -0.00021 0.00018 0.00014 Z11 -0.00112 -0.00024 0.00017 -0.00018 -0.00056 X12 -0.00349 -0.00103 0.00010 -0.00054 -0.00126 Y12 -0.00129 0.00012 -0.00012 0.00005 0.00004 Z12 0.00109 0.00005 -0.00017 0.00008 -0.00011 X13 0.00017 -0.00006 0.00013 0.00005 0.00015 Y13 0.00002 0.00011 0.00003 -0.00004 -0.00021 Z13 0.00017 0.00030 -0.00017 0.00016 0.00021 X14 0.00797 -0.01933 0.00121 -0.00811 -0.02744 Y14 0.00951 -0.01649 0.00097 -0.00707 -0.01141 Z14 0.00235 0.00532 0.00027 0.00200 -0.01972 X15 -0.00216 0.00153 0.00026 0.00045 0.00224 Y15 -0.00028 -0.00027 0.00050 -0.00006 -0.00062 Z15 -0.00106 0.00045 0.00005 -0.00002 0.00031 X16 -0.00400 0.00224 0.00061 0.00031 -0.00189 Y16 0.00147 -0.00032 0.00020 -0.00041 -0.00008 Z16 0.00107 0.00107 -0.00016 0.00073 0.00018 Y4 Z4 X5 Y5 Z5 Y4 0.07115 Z4 0.02636 0.49316 X5 0.00078 0.00204 0.09527 Y5 -0.00548 -0.00068 0.00019 0.07806 Z5 -0.00159 0.00082 -0.16043 0.00028 0.43546 X6 0.00099 -0.00340 0.00086 -0.01222 0.00288 Y6 0.00196 -0.00176 0.00161 0.00328 -0.00804 Z6 0.00041 0.00154 0.01088 0.03944 -0.00596 X7 0.00036 0.00064 -0.00469 0.00097 -0.00239 Y7 0.00036 0.00037 -0.00068 0.00248 -0.00080 Z7 0.00041 0.00034 -0.00292 -0.00040 0.00073 X8 -0.00001 -0.00008 0.00689 -0.00368 0.00388 Y8 -0.00002 0.00006 -0.00078 -0.00542 0.00156 Z8 -0.00002 -0.00013 0.00145 0.00068 0.00066 X9 -0.00001 0.00340 -0.00022 0.00093 -0.00101 Y9 0.00070 -0.00080 -0.00038 0.00015 0.00198 Z9 0.00008 -0.00042 0.00000 -0.00021 0.00038 X10 -0.00201 0.00078 0.00069 0.00004 -0.00322 Y10 0.00041 0.00533 -0.00027 0.00013 -0.00011 Z10 -0.00145 0.00107 0.00017 -0.00002 0.00017 X11 0.00012 0.00005 -0.00002 0.00009 0.00034 Y11 -0.00012 -0.00017 0.00013 0.00004 -0.00019 Z11 0.00004 0.00007 0.00006 -0.00006 0.00016 X12 0.00005 -0.00015 0.00015 -0.00024 0.00026 Y12 -0.00005 -0.00006 0.00028 0.00005 -0.00011 Z12 -0.00006 -0.00024 0.00007 -0.00005 -0.00015 X13 0.00030 0.00006 -0.00038 0.00000 0.00021 Y13 0.00005 -0.00007 0.00000 -0.00002 -0.00001 Z13 -0.00010 -0.00016 0.00021 0.00001 -0.00044 X14 -0.00117 -0.00717 0.00040 -0.00091 -0.00071 Y14 -0.00086 -0.00332 0.00073 0.00022 -0.00183 Z14 -0.00043 -0.00352 0.00005 0.00019 0.00039 X15 0.00031 0.00107 -0.00006 -0.00011 0.00030 Y15 0.00020 0.00015 -0.00013 0.00003 0.00017 Z15 0.00041 0.00073 0.00005 0.00004 0.00016 X16 0.00009 0.00018 0.00015 0.00020 0.00021 Y16 0.00016 0.00009 -0.00030 0.00005 0.00010 Z16 -0.00009 0.00012 0.00006 0.00007 -0.00016 X6 Y6 Z6 X7 Y7 X6 0.10614 Y6 -0.10607 0.95382 Z6 -0.19315 -0.02459 0.89155 X7 -0.07850 0.12741 0.06588 0.08923 Y7 0.10811 -0.37673 -0.14975 -0.11465 0.38603 Z7 0.06730 -0.14542 -0.15566 -0.06437 0.15694 X8 -0.03374 0.01435 0.05114 -0.00109 -0.00388 Y8 -0.00139 -0.08224 0.02129 0.00166 0.00875 Z8 0.06843 0.02524 -0.48420 -0.00209 0.00905 X9 0.17961 0.09895 -0.00026 -0.01970 -0.00162 Y9 -0.10020 -0.08675 -0.00028 0.01831 0.00137 Z9 -0.00027 0.00029 -0.05408 0.00627 -0.00013 X10 -0.03371 0.00020 0.00751 -0.00125 0.00074 Y10 0.19037 0.07860 -0.00562 -0.00897 -0.00068 Z10 0.00769 0.01006 0.00289 -0.00244 -0.00041 X11 -0.01975 -0.01820 0.00627 0.00173 -0.00021 Y11 0.00173 0.00147 0.00010 0.00020 0.00051 Z11 -0.00832 -0.00765 0.00233 0.00049 -0.00006 X12 -0.02522 -0.01085 -0.02144 0.00242 -0.00058 Y12 -0.00094 -0.00082 -0.00031 0.00024 0.00020 Z12 -0.00577 -0.00286 -0.00339 0.00103 0.00020 X13 -0.00023 0.00038 0.00000 -0.00002 -0.00013 Y13 -0.00093 0.00015 0.00021 -0.00009 0.00004 Z13 -0.00102 -0.00197 0.00038 0.00034 0.00019 X14 -0.13816 -0.07879 0.00993 0.00776 0.00002 Y14 -0.07770 -0.04614 0.00317 0.00501 0.00197 Z14 0.01010 0.00312 -0.00020 -0.00034 0.00030 X15 0.00770 0.00485 -0.00044 -0.00044 -0.00030 Y15 -0.00011 0.00192 0.00034 -0.00033 -0.00021 Z15 0.00363 0.00232 0.00005 -0.00027 -0.00017 X16 0.01288 0.00870 -0.00005 -0.00110 -0.00013 Y16 -0.00004 0.00066 -0.00008 -0.00011 -0.00012 Z16 0.00341 0.00079 -0.00042 0.00005 0.00017 Z7 X8 Y8 Z8 X9 Z7 0.14610 X8 0.01246 0.06030 Y8 -0.03552 0.00395 0.07183 Z8 -0.00557 -0.06214 -0.02640 0.49294 X9 -0.00829 -0.02517 0.00107 -0.00577 0.10730 Y9 0.00770 0.01097 -0.00088 0.00289 0.11044 Z9 0.00233 -0.02145 0.00042 -0.00340 -0.19289 X10 -0.00078 0.00204 0.00187 0.00064 -0.10084 Y10 -0.00403 -0.01743 0.00038 -0.00452 -0.06865 Z10 -0.00112 -0.00349 0.00131 0.00109 0.06538 X11 0.00049 0.00242 -0.00025 0.00103 -0.07983 Y11 0.00006 0.00056 0.00020 -0.00021 -0.10976 Z11 -0.00001 0.00043 -0.00036 0.00072 0.06808 X12 0.00044 -0.00266 -0.00012 0.00009 -0.03375 Y12 0.00036 0.00014 0.00019 -0.00009 0.00110 Z12 0.00072 0.00009 0.00009 0.00010 0.06814 X13 0.00006 0.00015 -0.00028 0.00007 0.00093 Y13 0.00006 0.00024 0.00005 0.00005 0.01223 Z13 0.00016 0.00027 0.00011 -0.00015 0.00293 X14 0.00365 0.01259 0.00001 0.00296 0.14523 Y14 0.00232 0.00838 0.00073 0.00051 0.07198 Z14 0.00007 -0.00009 -0.00007 -0.00037 -0.01823 X15 -0.00024 -0.00103 -0.00012 0.00005 -0.00282 Y15 -0.00017 -0.00010 -0.00012 0.00017 -0.00416 Z15 -0.00018 -0.00054 -0.00005 0.00008 0.00059 X16 -0.00056 -0.00126 -0.00004 -0.00011 -0.01921 Y16 -0.00004 -0.00004 -0.00005 0.00006 -0.00089 Z16 0.00007 -0.00015 0.00007 -0.00024 -0.00341 Y9 Z9 X10 Y10 Z10 Y9 0.95274 Z9 0.02555 0.89181 X10 0.10361 0.07654 0.37641 Y10 -0.35346 -0.12769 0.00136 0.85082 Z10 -0.14689 -0.21479 -0.30344 -0.00689 0.83717 X11 -0.12909 0.06671 0.00835 0.03137 -0.00865 Y11 -0.37547 0.14938 -0.01711 -0.01892 0.01834 Z11 0.14505 -0.15565 -0.00776 -0.01228 0.01116 X12 -0.01463 0.05082 -0.00347 0.02286 0.02045 Y12 -0.08213 -0.02146 0.00414 0.00413 -0.03851 Z12 -0.02550 -0.48441 -0.00240 0.00826 -0.00346 X13 -0.00160 0.01069 -0.10185 0.00093 0.14068 Y13 0.00322 -0.03950 0.00056 -0.07931 -0.00076 Z13 0.00803 -0.00596 0.15501 -0.00027 -0.42689 X14 -0.07517 -0.01805 -0.10065 0.06715 0.06916 Y14 -0.09168 0.00863 -0.10568 -0.37318 0.15462 Z14 -0.00849 0.01992 0.07983 0.13553 -0.22274 X15 0.00214 0.00618 0.00827 -0.03098 -0.00818 Y15 -0.00429 0.00301 0.01660 -0.01821 -0.01842 Z15 0.00459 0.00000 -0.00722 0.01256 0.01152 X16 0.00967 -0.00152 -0.00384 -0.02330 0.01993 Y16 0.00192 -0.00040 -0.00530 0.00501 0.03809 Z16 0.00178 0.00154 -0.00258 -0.00965 -0.00292 X11 Y11 Z11 X12 Y12 X11 0.09049 Y11 0.11629 0.38483 Z11 -0.06523 -0.15658 0.14608 X12 -0.00107 0.00393 0.01265 0.06018 Y12 -0.00160 0.00873 0.03546 -0.00386 0.07185 Z12 -0.00215 -0.00904 -0.00557 -0.06185 0.02664 X13 -0.00469 0.00072 -0.00292 0.00691 0.00072 Y13 -0.00094 0.00249 0.00042 0.00362 -0.00544 Z13 -0.00238 0.00081 0.00073 0.00387 -0.00158 X14 -0.00406 0.00412 0.00005 -0.01844 0.00123 Y14 -0.00189 -0.00426 -0.00466 -0.00940 0.00197 Z14 0.00588 -0.00326 -0.00013 -0.00117 0.00045 X15 0.00088 -0.00030 0.00012 0.00046 0.00041 Y15 0.00039 -0.00091 -0.00078 0.00013 0.00039 Z15 0.00005 0.00083 0.00100 0.00023 0.00045 X16 0.00057 -0.00019 0.00027 0.00211 -0.00006 Y16 -0.00036 0.00036 -0.00041 0.00000 -0.00002 Z16 0.00064 -0.00037 0.00034 -0.00008 -0.00006 Z12 X13 Y13 Z13 X14 Z12 0.49314 X13 0.00145 0.09522 Y13 -0.00069 -0.00025 0.07805 Z13 0.00066 -0.16040 0.00045 0.43553 X14 -0.00261 0.00017 -0.01267 0.00297 0.10068 Y14 -0.00117 0.00103 0.00338 -0.00835 -0.09465 Z14 0.00158 0.01105 0.03977 -0.00606 -0.20833 X15 0.00063 -0.00539 0.00092 -0.00265 -0.07336 Y15 0.00035 -0.00064 0.00241 -0.00068 0.10096 Z15 0.00035 -0.00326 -0.00039 0.00066 0.06557 X16 -0.00019 0.00800 -0.00348 0.00426 -0.03557 Y16 0.00002 -0.00085 -0.00546 0.00157 -0.00291 Z16 -0.00013 0.00205 0.00066 0.00082 0.08571 Y14 Z14 X15 Y15 Z15 Y14 0.96736 Z14 -0.03064 0.89571 X15 0.11980 0.06299 0.08351 Y15 -0.37884 -0.15112 -0.10757 0.38786 Z15 -0.14720 -0.15732 -0.06183 0.15838 0.14709 X16 0.01328 0.06897 -0.00139 -0.00386 0.01095 Y16 -0.08222 0.02017 0.00306 0.00884 -0.03495 Z16 0.02532 -0.48523 -0.00161 0.00923 -0.00507 X16 Y16 Z16 X16 0.06422 Y16 0.00483 0.07111 Z16 -0.07893 -0.02578 0.49301 ANGLE THETA= 91.06838 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 46 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.86366 -0.00861 0.00000 -0.01050 -0.01050 1.85317 Y1 2.27244 -0.00071 0.00000 0.00134 0.00134 2.27378 Z1 0.48695 -0.00346 0.00000 -0.00224 -0.00224 0.48471 X2 2.66913 0.00218 0.00000 0.00139 0.00139 2.67052 Y2 -0.00165 0.00093 0.00000 -0.00186 -0.00186 -0.00351 Z2 -0.52486 0.00084 0.00000 0.00005 0.00005 -0.52481 X3 2.46000 0.00427 0.00000 0.00965 0.00965 2.46965 Y3 4.01366 0.00547 0.00000 0.00461 0.00461 4.01828 Z3 -0.37917 -0.00124 0.00000 0.00145 0.00145 -0.37772 X4 1.53627 0.00260 0.00000 0.01660 0.01660 1.55287 Y4 2.40698 0.00128 0.00000 0.00356 0.00356 2.41054 Z4 2.48394 0.00936 0.00000 0.01230 0.01230 2.49624 X5 3.40931 0.00211 0.00000 0.00216 0.00216 3.41147 Y5 -0.00197 -0.00038 0.00000 -0.00308 -0.00308 -0.00506 Z5 -2.41840 -0.00578 0.00000 -0.00626 -0.00626 -2.42466 X6 1.82967 -0.01045 0.00000 -0.00084 -0.00084 1.82883 Y6 -2.28608 -0.00005 0.00000 0.00056 0.00056 -2.28552 Z6 0.48347 -0.00309 0.00000 -0.00092 -0.00092 0.48255 X7 2.45533 0.00402 0.00000 0.00195 0.00195 2.45729 Y7 -4.02075 -0.00648 0.00000 -0.00736 -0.00736 -4.02811 Z7 -0.37179 -0.00261 0.00000 -0.00323 -0.00323 -0.37502 X8 1.57432 0.00014 0.00000 -0.00931 -0.00931 1.56501 Y8 -2.42329 -0.00045 0.00000 0.00115 0.00115 -2.42214 Z8 2.49526 0.00735 0.00000 0.00544 0.00544 2.50071 X9 -1.84107 0.01043 0.00000 0.00083 0.00083 -1.84024 Y9 -2.27719 -0.00009 0.00000 0.00056 0.00056 -2.27663 Z9 -0.48351 0.00310 0.00000 0.00092 0.00092 -0.48259 X10 -2.66903 -0.00217 0.00000 -0.00139 -0.00139 -2.67043 Y10 0.01126 0.00095 0.00000 -0.00184 -0.00184 0.00942 Z10 0.52505 -0.00084 0.00000 -0.00005 -0.00005 0.52499 X11 -2.47640 -0.00399 0.00000 -0.00189 -0.00189 -2.47829 Y11 -4.00839 -0.00651 0.00000 -0.00742 -0.00742 -4.01581 Z11 0.37157 0.00261 0.00000 0.00323 0.00323 0.37480 X12 -1.58740 -0.00009 0.00000 0.00941 0.00941 -1.57799 Y12 -2.41522 -0.00047 0.00000 0.00105 0.00105 -2.41417 Z12 -2.49535 -0.00740 0.00000 -0.00549 -0.00549 -2.50084 X13 -3.40886 -0.00213 0.00000 -0.00221 -0.00221 -3.41107 Y13 0.01419 -0.00033 0.00000 -0.00300 -0.00300 0.01118 Z13 2.41869 0.00578 0.00000 0.00626 0.00626 2.42495 X14 -1.85217 0.00860 0.00000 0.01050 0.01050 -1.84167 Y14 2.28119 -0.00075 0.00000 0.00129 0.00129 2.28249 Z14 -0.48694 0.00345 0.00000 0.00224 0.00224 -0.48470 X15 -2.44069 -0.00421 0.00000 -0.00957 -0.00957 -2.45026 Y15 4.02556 0.00550 0.00000 0.00467 0.00467 4.03022 Z15 0.37823 0.00125 0.00000 -0.00144 -0.00144 0.37679 X16 -1.52303 -0.00265 0.00000 -0.01667 -0.01667 -1.53970 Y16 2.41325 0.00131 0.00000 0.00366 0.00366 2.41691 Z16 -2.48388 -0.00933 0.00000 -0.01229 -0.01229 -2.49616 Item Value Threshold Pt 1 Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.004631 0.000300 NO Maximum Displacement 0.016667 0.001800 NO RMS Displacement 0.006197 0.001200 NO Predicted change in energy=-1.428334D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.980653 1.203231 0.256498 2 2 C 0 1.413177 -0.001858 -0.277715 3 3 H 0 1.306884 2.126381 -0.199883 4 4 H 0 0.821742 1.275605 1.320954 5 5 H 0 1.805273 -0.002676 -1.283073 6 6 C 0 0.967776 -1.209445 0.255357 7 7 H 0 1.300340 -2.131584 -0.198453 8 8 H 0 0.828168 -1.281744 1.323317 9 9 C 0 -0.973815 -1.204742 -0.255378 10 10 C 0 -1.413130 0.004984 0.277814 11 11 H 0 -1.311453 -2.125076 0.198338 12 12 H 0 -0.835037 -1.277524 -1.323389 13 13 H 0 -1.805059 0.005918 1.283231 14 14 C 0 -0.974567 1.207839 -0.256492 15 15 H 0 -1.296622 2.132703 0.199386 16 16 H 0 -0.814772 1.278976 -1.320913 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980653 1.203231 0.256498 2 6 0 1.413177 -0.001858 -0.277715 3 1 0 1.306884 2.126381 -0.199883 4 1 0 0.821742 1.275605 1.320954 5 1 0 1.805273 -0.002676 -1.283073 6 6 0 0.967776 -1.209445 0.255357 7 1 0 1.300340 -2.131584 -0.198453 8 1 0 0.828168 -1.281744 1.323317 9 6 0 -0.973815 -1.204742 -0.255378 10 6 0 -1.413130 0.004984 0.277814 11 1 0 -1.311453 -2.125076 0.198338 12 1 0 -0.835037 -1.277524 -1.323389 13 1 0 -1.805059 0.005918 1.283231 14 6 0 -0.974567 1.207839 -0.256492 15 1 0 -1.296622 2.132703 0.199386 16 1 0 -0.814772 1.278976 -1.320913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387336 0.000000 3 H 1.080239 2.132313 0.000000 4 H 1.078683 2.130129 1.808903 0.000000 5 H 2.122378 1.079113 2.440200 3.063053 0.000000 6 C 2.412711 1.393131 3.383781 2.707821 2.127078 7 H 3.380853 2.134185 4.257970 3.761195 2.442049 8 H 2.708589 2.131584 3.763592 2.557358 3.063335 9 C 3.143294 2.673044 4.037456 3.443976 3.197569 10 C 2.677021 2.880394 3.482383 2.774395 3.576946 11 H 4.041628 3.486874 5.008907 4.168383 4.051313 12 H 3.456432 2.788409 4.175723 4.031865 2.932252 13 H 3.201239 3.576822 4.047243 2.917809 4.429502 14 C 2.021402 2.676778 2.460070 2.391580 3.201051 15 H 2.460317 3.482382 2.633951 2.545584 4.047133 16 H 2.391132 2.773545 2.544843 3.107676 2.916967 6 7 8 9 10 6 C 0.000000 7 H 1.080223 0.000000 8 H 1.079471 1.805813 0.000000 9 C 2.007647 2.456431 2.396946 0.000000 10 C 2.672836 3.486355 2.787859 1.393101 0.000000 11 H 2.456932 2.641769 2.560227 1.080218 2.133966 12 H 2.397334 2.560221 3.125912 1.079446 2.131401 13 H 3.197225 4.050654 2.931478 2.126966 1.079107 14 C 3.142921 4.041078 3.455962 2.412582 1.387329 15 H 4.037398 5.008655 4.175691 3.383719 2.132349 16 H 3.443014 4.167197 4.030941 2.707308 2.130027 11 12 13 14 15 11 H 0.000000 12 H 1.805815 0.000000 13 H 2.441674 3.063108 0.000000 14 C 3.380634 2.708278 2.122517 0.000000 15 H 4.257804 3.763184 2.440582 1.080240 0.000000 16 H 3.760636 2.556582 3.063153 1.078697 1.808961 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980480 -1.203207 0.257165 2 6 0 -1.413367 0.001885 -0.276747 3 1 0 -1.307026 -2.126354 -0.198996 4 1 0 -0.820840 -1.275585 1.321512 5 1 0 -1.806151 0.002709 -1.281837 6 6 0 -0.967597 1.209469 0.256024 7 1 0 -1.300468 2.131611 -0.197555 8 1 0 -0.827257 1.281763 1.323889 9 6 0 0.973644 1.204763 -0.256041 10 6 0 1.413320 -0.004967 0.276846 11 1 0 1.311595 2.125094 0.197448 12 1 0 0.834135 1.277549 -1.323956 13 1 0 1.805938 -0.005906 1.281994 14 6 0 0.974389 -1.207818 -0.257165 15 1 0 1.296753 -2.132685 0.198490 16 1 0 0.813864 -1.278951 -1.321476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853742 4.0375217 2.4727913 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6127396174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000330 0.000020 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.070650003 A.U. after 10 cycles Convg = 0.3822D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.75D+01 3.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 5.01D-01 2.50D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.98D-06 8.29D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.32D-09 2.08D-05. 30 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.02D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.13D-14 3.19D-08. Inverted reduced A of dimension 273 with in-core refinement. Isotropic polarizability for W= 0.000000 39.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027308959 0.000949168 -0.008456714 2 6 0.007775167 0.002447863 0.000318895 3 1 0.002691376 0.002745300 -0.000258150 4 1 0.001834083 0.000654677 0.004341776 5 1 0.001034456 -0.000054048 -0.002952822 6 6 -0.035870824 -0.003267302 -0.009136973 7 1 0.002744662 -0.002910280 -0.000608436 8 1 0.001505250 -0.000499884 0.003957900 9 6 0.035788164 -0.003412007 0.009132786 10 6 -0.007744203 0.002527133 -0.000313094 11 1 -0.002699859 -0.002923863 0.000612771 12 1 -0.001462015 -0.000512380 -0.003975805 13 1 -0.001057839 -0.000015373 0.002949822 14 6 0.027299743 0.000831330 0.008451430 15 1 -0.002647220 0.002761897 0.000266611 16 1 -0.001881983 0.000677768 -0.004329999 ------------------------------------------------------------------- Cartesian Forces: Max 0.035870824 RMS 0.009883537 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.027309( 1) 0.000949( 17) -0.008457( 33) 2 C 0.007775( 2) 0.002448( 18) 0.000319( 34) 3 H 0.002691( 3) 0.002745( 19) -0.000258( 35) 4 H 0.001834( 4) 0.000655( 20) 0.004342( 36) 5 H 0.001034( 5) -0.000054( 21) -0.002953( 37) 6 C -0.035871( 6) -0.003267( 22) -0.009137( 38) 7 H 0.002745( 7) -0.002910( 23) -0.000608( 39) 8 H 0.001505( 8) -0.000500( 24) 0.003958( 40) 9 C 0.035788( 9) -0.003412( 25) 0.009133( 41) 10 C -0.007744( 10) 0.002527( 26) -0.000313( 42) 11 H -0.002700( 11) -0.002924( 27) 0.000613( 43) 12 H -0.001462( 12) -0.000512( 28) -0.003976( 44) 13 H -0.001058( 13) -0.000015( 29) 0.002950( 45) 14 C 0.027300( 14) 0.000831( 30) 0.008451( 46) 15 H -0.002647( 15) 0.002762( 31) 0.000267( 47) 16 H -0.001882( 16) 0.000678( 32) -0.004330( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035870824 RMS 0.009883537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.10471 Y1 0.10114 0.95572 Z1 -0.19868 0.03355 0.88204 X2 -0.10030 0.10404 0.07837 0.37628 Y2 -0.06869 -0.36714 -0.13331 0.00086 0.84766 Z2 0.06737 -0.15216 -0.21983 -0.29992 0.00555 X3 -0.07722 -0.12189 0.06331 0.00831 0.03094 Y3 -0.10271 -0.37006 0.14577 -0.01690 -0.01850 Z3 0.06549 0.14183 -0.15552 -0.00743 -0.01228 X4 -0.03591 -0.01416 0.05996 -0.00374 0.02329 Y4 0.00198 -0.08347 -0.02018 0.00492 0.00462 Z4 0.07695 -0.02510 -0.47414 -0.00248 0.00908 X5 0.00033 -0.00111 0.01096 -0.10129 -0.00040 Y5 0.01242 0.00330 -0.03953 -0.00020 -0.08027 Z5 0.00288 0.00825 -0.00605 0.15200 -0.00049 X6 0.14586 -0.07327 -0.01808 -0.10091 0.06746 Y6 0.07334 -0.09123 0.00849 -0.10465 -0.35506 Z6 -0.01806 -0.00843 0.01979 0.07741 0.12788 X7 -0.00386 0.00184 0.00592 0.00825 -0.03132 Y7 -0.00417 -0.00425 0.00318 0.01695 -0.01873 Z7 0.00017 0.00462 -0.00007 -0.00763 0.01213 X8 -0.01854 0.00946 -0.00124 -0.00373 -0.02292 Y8 -0.00110 0.00190 -0.00042 -0.00424 0.00437 Z8 -0.00270 0.00126 0.00155 -0.00244 -0.00836 X9 -0.13802 0.07836 0.00995 -0.03495 -0.19038 Y9 0.07900 -0.04689 -0.00322 0.00081 0.07929 Z9 0.00988 -0.00326 -0.00027 0.00748 0.00556 X10 -0.03509 0.00197 0.00701 -0.01611 -0.00051 Y10 -0.19120 0.07906 0.00554 -0.00028 -0.17393 Z10 0.00813 -0.00974 0.00251 0.00088 0.00014 X11 0.00767 -0.00497 -0.00034 -0.00113 0.00887 Y11 -0.00007 0.00200 -0.00029 -0.00075 -0.00073 Z11 0.00363 -0.00231 0.00007 -0.00074 0.00400 X12 0.01263 -0.00849 -0.00008 0.00204 0.01748 Y12 -0.00008 0.00079 0.00008 -0.00193 0.00030 Z12 0.00298 -0.00055 -0.00036 0.00069 0.00460 X13 0.00024 -0.00067 0.00003 0.00072 0.00015 Y13 0.00093 0.00020 -0.00019 -0.00002 0.00013 Z13 -0.00080 0.00189 0.00039 -0.00322 0.00006 X14 0.18351 -0.10064 -0.00246 -0.03416 0.19177 Y14 0.09938 -0.08007 0.00032 -0.00140 0.07815 Z14 -0.00245 -0.00031 -0.04870 0.00697 -0.00556 X15 -0.01927 0.01701 0.00557 -0.00094 -0.00889 Y15 -0.00137 0.00107 -0.00026 0.00080 -0.00058 Z15 -0.00812 0.00727 0.00209 -0.00067 -0.00397 X16 -0.02675 0.01139 -0.02021 0.00167 -0.01772 Y16 0.00120 -0.00091 0.00048 0.00200 0.00044 Z16 -0.00667 0.00321 -0.00351 0.00072 -0.00504 Z2 X3 Y3 Z3 X4 Z2 0.82840 X3 -0.00819 0.08748 Y3 0.01831 0.10934 0.37936 Z3 0.01135 -0.06213 -0.15307 0.14559 X4 0.02005 -0.00130 0.00386 0.01160 0.06397 Y4 -0.03804 -0.00252 0.00870 0.03480 -0.00429 Z4 -0.00321 -0.00180 -0.00903 -0.00527 -0.07033 X5 0.13732 -0.00518 0.00071 -0.00316 0.00766 Y5 -0.00016 -0.00088 0.00241 0.00039 0.00349 Z5 -0.42018 -0.00254 0.00074 0.00067 0.00415 X6 0.06640 -0.00313 0.00419 0.00046 -0.01905 Y6 0.14685 -0.00199 -0.00428 -0.00457 -0.00945 Z6 -0.21525 0.00607 -0.00309 0.00000 -0.00143 X7 -0.00860 0.00086 -0.00039 0.00006 0.00055 Y7 -0.01819 0.00032 -0.00092 -0.00082 0.00017 Z7 0.01113 0.00010 0.00079 0.00099 0.00027 X8 0.02058 0.00048 -0.00014 0.00024 0.00212 Y8 0.03813 -0.00040 0.00038 -0.00044 0.00003 Z8 -0.00348 0.00063 -0.00035 0.00035 -0.00016 X9 0.00790 0.00764 0.00000 0.00361 0.01279 Y9 -0.01003 -0.00489 0.00198 -0.00230 -0.00867 Z9 0.00279 -0.00040 -0.00032 0.00006 -0.00005 X10 0.00088 -0.00090 -0.00080 -0.00065 0.00175 Y10 -0.00015 0.00888 -0.00061 0.00396 0.01773 Z10 0.00566 -0.00224 0.00031 -0.00106 -0.00389 X11 -0.00239 -0.00044 0.00032 -0.00026 -0.00107 Y11 0.00038 0.00031 -0.00021 0.00017 0.00013 Z11 -0.00109 -0.00025 0.00017 -0.00018 -0.00055 X12 -0.00362 -0.00104 0.00012 -0.00054 -0.00126 Y12 -0.00134 0.00012 -0.00012 0.00005 0.00005 Z12 0.00106 0.00005 -0.00016 0.00007 -0.00012 X13 0.00018 -0.00005 0.00013 0.00005 0.00015 Y13 0.00001 0.00010 0.00003 -0.00004 -0.00021 Z13 0.00017 0.00032 -0.00018 0.00016 0.00023 X14 0.00818 -0.01934 0.00147 -0.00815 -0.02681 Y14 0.00970 -0.01692 0.00114 -0.00722 -0.01128 Z14 0.00250 0.00558 0.00023 0.00209 -0.02020 X15 -0.00224 0.00157 0.00024 0.00046 0.00227 Y15 -0.00030 -0.00024 0.00049 -0.00005 -0.00058 Z15 -0.00106 0.00046 0.00004 -0.00001 0.00036 X16 -0.00389 0.00227 0.00057 0.00035 -0.00212 Y16 0.00145 -0.00029 0.00020 -0.00039 -0.00010 Z16 0.00104 0.00104 -0.00017 0.00071 0.00013 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02576 0.48240 X5 0.00076 0.00181 0.09496 Y5 -0.00543 -0.00069 0.00006 0.07899 Z5 -0.00159 0.00078 -0.15717 0.00042 0.42887 X6 0.00107 -0.00310 0.00061 -0.01218 0.00277 Y6 0.00192 -0.00155 0.00141 0.00331 -0.00810 Z6 0.00040 0.00153 0.01106 0.03930 -0.00601 X7 0.00037 0.00063 -0.00477 0.00094 -0.00239 Y7 0.00036 0.00036 -0.00068 0.00244 -0.00079 Z7 0.00042 0.00034 -0.00297 -0.00038 0.00071 X8 -0.00002 -0.00011 0.00702 -0.00366 0.00394 Y8 -0.00003 0.00005 -0.00079 -0.00539 0.00157 Z8 -0.00003 -0.00011 0.00151 0.00069 0.00069 X9 -0.00004 0.00321 -0.00009 0.00093 -0.00095 Y9 0.00074 -0.00070 -0.00048 0.00016 0.00195 Z9 0.00008 -0.00039 0.00000 -0.00020 0.00039 X10 -0.00200 0.00075 0.00071 0.00002 -0.00322 Y10 0.00037 0.00503 -0.00014 0.00013 -0.00004 Z10 -0.00143 0.00104 0.00017 -0.00001 0.00017 X11 0.00012 0.00005 -0.00004 0.00009 0.00034 Y11 -0.00012 -0.00016 0.00013 0.00004 -0.00018 Z11 0.00004 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0.00903 -0.00525 X16 Y16 Z16 X16 0.06412 Y16 0.00431 0.07276 Z16 -0.07064 -0.02524 0.48232 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.00864 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 46 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.85317 0.00002 0.00002 -0.00001 0.00001 1.85318 Y1 2.27378 0.00001 0.00000 0.00001 0.00000 2.27378 Z1 0.48471 0.00001 0.00000 0.00000 0.00000 0.48472 X2 2.67052 0.00000 0.00000 0.00000 0.00000 2.67052 Y2 -0.00351 0.00000 0.00001 -0.00001 0.00000 -0.00351 Z2 -0.52481 0.00000 0.00000 0.00000 0.00000 -0.52480 X3 2.46965 -0.00003 -0.00002 -0.00003 -0.00005 2.46960 Y3 4.01828 0.00000 0.00000 0.00001 0.00001 4.01829 Z3 -0.37772 -0.00001 -0.00001 -0.00002 -0.00003 -0.37775 X4 1.55287 -0.00007 -0.00005 -0.00008 -0.00013 1.55274 Y4 2.41054 -0.00001 -0.00001 0.00000 -0.00001 2.41053 Z4 2.49624 -0.00003 -0.00001 -0.00002 -0.00004 2.49621 X5 3.41147 0.00002 0.00000 0.00003 0.00003 3.41150 Y5 -0.00506 0.00000 0.00001 -0.00001 0.00000 -0.00506 Z5 -2.42466 -0.00002 0.00000 -0.00003 -0.00003 -2.42469 X6 1.82883 -0.00001 -0.00002 0.00001 -0.00001 1.82882 Y6 -2.28552 0.00001 0.00000 0.00000 0.00000 -2.28552 Z6 0.48255 0.00000 0.00000 0.00000 0.00000 0.48255 X7 2.45729 0.00002 0.00001 0.00001 0.00003 2.45731 Y7 -4.02811 -0.00004 0.00001 -0.00005 -0.00005 -4.02816 Z7 -0.37502 -0.00002 0.00001 -0.00004 -0.00003 -0.37505 X8 1.56501 0.00001 0.00005 -0.00002 0.00002 1.56503 Y8 -2.42214 0.00000 -0.00001 0.00000 -0.00001 -2.42215 Z8 2.50071 0.00003 0.00001 0.00004 0.00005 2.50075 X9 -1.84024 0.00001 0.00002 -0.00001 0.00001 -1.84023 Y9 -2.27663 0.00001 0.00000 0.00000 0.00000 -2.27663 Z9 -0.48259 0.00000 0.00000 0.00000 0.00000 -0.48259 X10 -2.67043 0.00000 0.00000 0.00000 0.00000 -2.67043 Y10 0.00942 0.00000 0.00001 -0.00001 0.00000 0.00942 Z10 0.52499 0.00000 0.00000 0.00000 0.00000 0.52499 X11 -2.47829 -0.00002 -0.00001 -0.00002 -0.00003 -2.47832 Y11 -4.01581 -0.00004 0.00001 -0.00005 -0.00005 -4.01586 Z11 0.37480 0.00002 -0.00001 0.00004 0.00003 0.37483 X12 -1.57799 -0.00001 -0.00005 0.00002 -0.00002 -1.57801 Y12 -2.41417 0.00000 -0.00001 0.00000 -0.00001 -2.41418 Z12 -2.50084 -0.00003 -0.00001 -0.00004 -0.00005 -2.50089 X13 -3.41107 -0.00002 0.00000 -0.00003 -0.00003 -3.41109 Y13 0.01118 0.00000 0.00001 -0.00001 0.00000 0.01118 Z13 2.42495 0.00002 0.00000 0.00003 0.00003 2.42498 X14 -1.84167 -0.00002 -0.00002 0.00001 -0.00001 -1.84168 Y14 2.28249 0.00001 0.00000 0.00001 0.00000 2.28249 Z14 -0.48470 -0.00001 0.00000 0.00000 0.00000 -0.48470 X15 -2.45026 0.00003 0.00002 0.00003 0.00005 -2.45021 Y15 4.03022 0.00000 0.00000 0.00001 0.00001 4.03023 Z15 0.37679 0.00001 0.00001 0.00002 0.00003 0.37681 X16 -1.53970 0.00007 0.00005 0.00008 0.00013 -1.53956 Y16 2.41691 -0.00001 -0.00001 0.00000 -0.00001 2.41690 Z16 -2.49616 0.00004 0.00001 0.00002 0.00004 -2.49613 Item Value Threshold Pt 1 Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in energy=-4.660093D-09 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.980660 1.203232 0.256500 2 2 C 0 1.413178 -0.001856 -0.277714 3 3 H 0 1.306857 2.126386 -0.199898 4 4 H 0 0.821673 1.275599 1.320936 5 5 H 0 1.805287 -0.002676 -1.283088 6 6 C 0 0.967771 -1.209445 0.255356 7 7 H 0 1.300354 -2.131609 -0.198469 8 8 H 0 0.828180 -1.281747 1.323341 9 9 C 0 -0.973810 -1.204742 -0.255377 10 10 C 0 -1.413130 0.004985 0.277814 11 11 H 0 -1.311468 -2.125101 0.198353 12 12 H 0 -0.835049 -1.277527 -1.323414 13 13 H 0 -1.805073 0.005918 1.283246 14 14 C 0 -0.974575 1.207840 -0.256494 15 15 H 0 -1.296596 2.132708 0.199402 16 16 H 0 -0.814703 1.278970 -1.320893 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980660 1.203232 0.256500 2 6 0 1.413178 -0.001856 -0.277714 3 1 0 1.306857 2.126386 -0.199898 4 1 0 0.821673 1.275599 1.320936 5 1 0 1.805287 -0.002676 -1.283088 6 6 0 0.967771 -1.209445 0.255356 7 1 0 1.300354 -2.131609 -0.198469 8 1 0 0.828180 -1.281747 1.323341 9 6 0 -0.973810 -1.204742 -0.255377 10 6 0 -1.413130 0.004985 0.277814 11 1 0 -1.311468 -2.125101 0.198353 12 1 0 -0.835049 -1.277527 -1.323414 13 1 0 -1.805073 0.005918 1.283246 14 6 0 -0.974575 1.207840 -0.256494 15 1 0 -1.296596 2.132708 0.199402 16 1 0 -0.814703 1.278970 -1.320893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387334 0.000000 3 H 1.080239 2.132317 0.000000 4 H 1.078674 2.130130 1.808916 0.000000 5 H 2.122394 1.079132 2.440213 3.063074 0.000000 6 C 2.412712 1.393133 3.383785 2.707812 2.127095 7 H 3.380882 2.134211 4.258000 3.761222 2.442071 8 H 2.708601 2.131601 3.763610 2.557355 3.063370 9 C 3.143296 2.673041 4.037442 3.443924 3.197583 10 C 2.677029 2.880396 3.482367 2.774330 3.576966 11 H 4.041662 3.486905 5.008929 4.168362 4.051360 12 H 3.456457 2.788432 4.175725 4.031844 2.932277 13 H 3.201262 3.576842 4.047248 2.917757 4.429543 14 C 2.021417 2.676785 2.460053 2.391523 3.201074 15 H 2.460300 3.482367 2.633903 2.545493 4.047137 16 H 2.391074 2.773480 2.544752 3.107571 2.916915 6 7 8 9 10 6 C 0.000000 7 H 1.080257 0.000000 8 H 1.079494 1.805857 0.000000 9 C 2.007637 2.456449 2.396967 0.000000 10 C 2.672833 3.486385 2.787881 1.393103 0.000000 11 H 2.456951 2.641803 2.560261 1.080252 2.133991 12 H 2.397355 2.560255 3.125966 1.079470 2.131419 13 H 3.197238 4.050701 2.931503 2.126983 1.079126 14 C 3.142923 4.041112 3.455987 2.412583 1.387327 15 H 4.037384 5.008677 4.175693 3.383724 2.132353 16 H 3.442961 4.167175 4.030919 2.707299 2.130027 11 12 13 14 15 11 H 0.000000 12 H 1.805860 0.000000 13 H 2.441696 3.063144 0.000000 14 C 3.380663 2.708290 2.122533 0.000000 15 H 4.257835 3.763203 2.440595 1.080240 0.000000 16 H 3.760663 2.556579 3.063174 1.078686 1.808974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980486 -1.203208 0.257172 2 6 0 -1.413369 0.001884 -0.276739 3 1 0 -1.307001 -2.126359 -0.199004 4 1 0 -0.820763 -1.275579 1.321497 5 1 0 -1.806172 0.002709 -1.281842 6 6 0 -0.967590 1.209469 0.256028 7 1 0 -1.300484 2.131636 -0.197563 8 1 0 -0.827261 1.281766 1.323918 9 6 0 0.973638 1.204762 -0.256045 10 6 0 1.413323 -0.004969 0.276837 11 1 0 1.311612 2.125118 0.197456 12 1 0 0.834140 1.277552 -1.323986 13 1 0 1.805960 -0.005907 1.281998 14 6 0 0.974394 -1.207820 -0.257172 15 1 0 1.296727 -2.132691 0.198498 16 1 0 0.813787 -1.278945 -1.321461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853561 4.0375164 2.4727874 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6121883155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.070650022 A.U. after 6 cycles Convg = 0.5952D-08 -V/T = 2.0067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6121883155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.070650022 A.U. after 1 cycles Convg = 0.1356D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.75D+01 3.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 5.01D-01 2.50D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.19D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.98D-06 8.29D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.32D-09 2.08D-05. 30 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.02D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.13D-14 3.19D-08. Inverted reduced A of dimension 273 with in-core refinement. Isotropic polarizability for W= 0.000000 39.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1140.1485 -91.2247 -0.0007 -0.0006 -0.0001 54.7385 Low frequencies --- 74.3821 234.8000 406.3989 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), IRC Coupling Elements (AU), and normal coordinates: 1 2 3 A A A Frequencies -- -1128.8070 234.5791 423.7392 Red. masses -- 8.7580 2.1344 1.9713 Frc consts -- 6.5750 0.0692 0.2085 IR Inten -- 3.6184 1.5493 5.0453 IRC Coupling - -0.3935 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.08 -0.06 0.04 0.02 0.15 0.04 -0.06 -0.06 2 6 -0.01 0.16 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 3 1 -0.07 0.02 0.05 0.02 -0.06 0.33 -0.03 0.02 -0.19 4 1 -0.26 -0.05 0.07 0.16 0.20 0.14 0.16 -0.27 -0.09 5 1 0.00 0.06 -0.01 0.00 -0.21 0.00 -0.33 0.00 0.24 6 6 -0.34 -0.08 0.04 -0.04 0.03 -0.15 0.04 0.05 -0.06 7 1 0.06 0.03 -0.03 -0.02 -0.06 -0.33 -0.02 -0.03 -0.19 8 1 0.22 -0.04 -0.04 -0.17 0.21 -0.14 0.17 0.27 -0.09 9 6 0.34 -0.08 -0.04 0.04 0.03 0.15 0.04 -0.05 -0.06 10 6 0.01 0.16 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 11 1 -0.06 0.03 0.03 0.02 -0.06 0.33 -0.02 0.03 -0.19 12 1 -0.22 -0.04 0.04 0.17 0.21 0.14 0.16 -0.27 -0.09 13 1 0.00 0.06 0.01 0.00 -0.21 0.00 -0.33 0.00 0.24 14 6 -0.44 -0.08 0.06 -0.04 0.03 -0.15 0.04 0.06 -0.06 15 1 0.07 0.02 -0.05 -0.02 -0.06 -0.33 -0.03 -0.02 -0.19 16 1 0.26 -0.05 -0.07 -0.16 0.20 -0.14 0.17 0.27 -0.09 4 5 6 A A A Frequencies -- 458.3253 488.8543 530.2946 Red. masses -- 4.3477 1.7805 1.5247 Frc consts -- 0.5381 0.2507 0.2526 IR Inten -- 0.0545 0.0007 4.3957 IRC Coupling - 0.0000 -0.0227 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 -0.02 -0.09 -0.05 -0.05 -0.06 0.00 2 6 -0.01 0.12 0.00 0.00 0.00 0.11 0.10 0.00 0.03 3 1 0.18 0.14 0.05 -0.07 0.04 -0.28 0.01 0.03 -0.22 4 1 0.25 0.24 -0.05 -0.04 -0.36 -0.07 -0.21 -0.25 0.02 5 1 -0.02 0.11 0.01 -0.06 0.00 0.13 0.39 0.00 -0.08 6 6 -0.19 0.17 0.04 -0.02 0.09 -0.05 -0.05 0.06 0.01 7 1 -0.16 0.14 -0.05 -0.07 -0.04 -0.28 0.00 -0.03 -0.23 8 1 -0.23 0.24 0.04 -0.05 0.36 -0.06 -0.21 0.26 0.02 9 6 -0.19 -0.17 0.04 0.02 0.09 0.05 -0.05 -0.06 0.01 10 6 -0.01 -0.12 0.00 0.00 0.00 -0.11 0.10 0.00 0.03 11 1 -0.16 -0.14 -0.05 0.07 -0.04 0.28 0.00 0.03 -0.23 12 1 -0.23 -0.24 0.04 0.05 0.36 0.06 -0.21 -0.26 0.02 13 1 -0.02 -0.11 0.01 0.06 0.00 -0.13 0.38 0.00 -0.08 14 6 0.20 -0.17 -0.04 0.02 -0.09 0.05 -0.05 0.06 0.00 15 1 0.18 -0.14 0.05 0.07 0.04 0.28 0.01 -0.03 -0.22 16 1 0.25 -0.24 -0.05 0.04 -0.36 0.07 -0.21 0.25 0.02 7 8 9 A A A Frequencies -- 569.9667 898.6725 923.7941 Red. masses -- 3.0307 1.4083 1.6691 Frc consts -- 0.5801 0.6701 0.8392 IR Inten -- 0.0001 0.0343 74.4021 IRC Coupling - 0.1864 -0.1946 -0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.07 -0.01 0.02 0.03 -0.04 -0.03 -0.01 2 6 0.28 0.00 0.00 -0.12 0.00 0.04 0.15 0.00 -0.02 3 1 0.06 0.01 -0.03 0.22 0.01 -0.11 -0.37 0.02 0.13 4 1 -0.02 -0.09 0.07 -0.20 -0.05 0.06 0.16 0.04 -0.04 5 1 0.60 0.00 -0.12 0.48 0.00 -0.19 -0.36 0.01 0.18 6 6 0.05 0.04 0.07 0.00 -0.03 0.02 -0.04 0.03 0.00 7 1 0.05 -0.01 -0.01 0.26 -0.01 -0.12 -0.33 -0.03 0.08 8 1 -0.02 0.09 0.07 -0.15 0.06 0.04 0.09 -0.01 -0.02 9 6 -0.05 0.04 -0.07 0.00 -0.03 -0.02 -0.04 -0.03 0.00 10 6 -0.28 0.00 0.00 0.12 0.00 -0.04 0.15 0.00 -0.02 11 1 -0.05 -0.01 0.01 -0.26 0.00 0.12 -0.32 0.04 0.08 12 1 0.02 0.09 -0.07 0.15 0.06 -0.04 0.09 0.01 -0.02 13 1 -0.60 0.00 0.12 -0.48 0.01 0.19 -0.36 -0.01 0.18 14 6 -0.04 -0.04 -0.07 0.01 0.02 -0.03 -0.04 0.03 -0.01 15 1 -0.06 0.01 0.03 -0.22 0.01 0.11 -0.37 -0.01 0.13 16 1 0.02 -0.10 -0.07 0.20 -0.05 -0.06 0.16 -0.04 -0.04 10 11 12 A A A Frequencies -- 932.8351 955.4121 969.4291 Red. masses -- 1.1941 1.1653 1.3507 Frc consts -- 0.6122 0.6267 0.7479 IR Inten -- 20.9029 0.2441 0.9344 IRC Coupling - 0.2028 0.0222 1.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 0.02 0.02 0.04 0.04 0.05 -0.03 2 6 0.00 -0.05 0.00 0.01 0.01 0.00 0.03 0.01 0.01 3 1 0.48 -0.01 -0.19 0.14 0.13 -0.26 0.23 0.05 -0.13 4 1 0.24 -0.05 -0.07 -0.24 -0.22 0.07 0.23 -0.02 -0.08 5 1 -0.01 -0.11 0.01 -0.02 -0.10 0.01 -0.16 0.04 0.10 6 6 -0.02 0.03 0.01 -0.02 0.03 -0.05 0.07 -0.07 -0.03 7 1 -0.32 -0.03 0.12 -0.19 0.13 0.27 0.43 -0.06 -0.23 8 1 -0.16 -0.03 0.04 0.28 -0.23 -0.08 0.24 0.08 -0.08 9 6 0.02 0.03 -0.01 -0.03 -0.03 -0.05 -0.07 -0.06 0.03 10 6 0.00 -0.05 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 11 1 0.32 -0.03 -0.12 -0.20 -0.13 0.28 -0.43 -0.05 0.22 12 1 0.16 -0.03 -0.04 0.28 0.23 -0.07 -0.25 0.07 0.08 13 1 0.00 -0.11 -0.01 -0.01 0.10 0.01 0.16 0.03 -0.10 14 6 -0.05 0.05 0.02 0.02 -0.02 0.05 -0.04 0.05 0.03 15 1 -0.48 -0.01 0.19 0.14 -0.13 -0.25 -0.24 0.05 0.14 16 1 -0.24 -0.05 0.07 -0.25 0.22 0.07 -0.22 -0.03 0.08 13 14 15 A A A Frequencies -- 1060.9940 1148.7834 1169.3316 Red. masses -- 1.2838 1.0380 1.3380 Frc consts -- 0.8514 0.8071 1.0779 IR Inten -- 0.8377 0.0245 4.3897 IRC Coupling - -0.0543 0.0000 -0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 0.01 0.02 0.02 -0.01 -0.07 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 3 1 0.02 -0.18 0.24 -0.25 0.17 -0.09 -0.13 -0.16 0.22 4 1 0.13 0.32 -0.07 0.23 -0.23 -0.03 0.27 0.07 -0.06 5 1 0.02 0.25 -0.01 -0.04 -0.27 0.01 0.39 -0.03 -0.14 6 6 0.00 -0.01 0.08 -0.01 0.00 -0.02 -0.01 0.08 -0.03 7 1 -0.06 -0.17 -0.21 0.28 0.13 0.04 -0.04 0.20 0.22 8 1 -0.16 0.31 0.08 -0.29 -0.21 0.04 0.19 -0.11 -0.04 9 6 0.00 -0.01 -0.08 -0.01 0.00 -0.02 -0.01 -0.08 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 11 1 0.06 -0.17 0.21 0.27 -0.13 0.04 -0.04 -0.20 0.22 12 1 0.16 0.31 -0.08 -0.29 0.21 0.04 0.20 0.11 -0.04 13 1 -0.01 0.25 0.01 -0.03 0.27 0.01 0.39 0.03 -0.14 14 6 0.00 -0.02 0.07 0.01 -0.02 0.02 -0.01 0.07 -0.02 15 1 -0.03 -0.18 -0.24 -0.25 -0.17 -0.09 -0.12 0.16 0.22 16 1 -0.13 0.32 0.07 0.23 0.23 -0.03 0.27 -0.07 -0.06 16 17 18 A A A Frequencies -- 1195.8844 1204.9793 1213.3589 Red. masses -- 1.5225 1.0470 1.3976 Frc consts -- 1.2829 0.8957 1.2123 IR Inten -- 0.0305 2.6542 10.7046 IRC Coupling - 0.2728 -0.0193 -0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.03 0.02 0.01 -0.02 -0.03 -0.08 0.02 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 3 1 0.19 -0.28 0.18 -0.29 0.11 0.00 0.37 -0.23 0.03 4 1 0.25 0.07 -0.05 0.36 -0.11 -0.09 -0.02 0.00 0.03 5 1 0.12 -0.01 -0.08 0.03 -0.14 -0.01 -0.32 0.00 0.07 6 6 0.00 0.10 -0.03 -0.01 0.00 0.02 -0.02 0.08 0.02 7 1 0.25 0.30 0.18 0.23 0.08 0.00 0.35 0.23 0.04 8 1 0.22 -0.08 -0.04 -0.39 -0.11 0.09 -0.02 0.00 0.03 9 6 0.00 0.10 0.03 0.01 0.01 -0.02 -0.02 -0.08 0.02 10 6 0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 11 1 -0.24 0.30 -0.18 -0.23 0.08 0.00 0.36 -0.24 0.05 12 1 -0.22 -0.08 0.04 0.39 -0.11 -0.09 -0.01 0.00 0.03 13 1 -0.12 -0.01 0.08 -0.03 -0.14 0.01 -0.32 0.00 0.07 14 6 0.00 -0.10 0.03 -0.02 0.01 0.02 -0.03 0.08 0.02 15 1 -0.19 -0.28 -0.18 0.29 0.11 0.00 0.38 0.23 0.03 16 1 -0.25 0.07 0.06 -0.36 -0.11 0.09 -0.01 0.00 0.03 19 20 21 A A A Frequencies -- 1286.2361 1302.1829 1339.9021 Red. masses -- 1.2046 1.2338 1.3533 Frc consts -- 1.1742 1.2326 1.4315 IR Inten -- 0.0496 0.1559 0.7756 IRC Coupling - 0.3002 -0.0010 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.07 0.02 0.02 -0.05 0.05 0.03 2 6 -0.02 0.00 0.05 0.00 0.02 0.00 0.02 0.00 -0.02 3 1 -0.24 0.09 0.02 0.36 -0.07 -0.10 0.11 0.07 -0.13 4 1 0.29 0.04 -0.10 0.37 -0.06 -0.06 0.38 -0.10 -0.06 5 1 0.36 0.01 -0.10 0.02 -0.02 0.00 0.08 0.00 -0.04 6 6 0.01 -0.03 -0.05 0.06 0.01 -0.02 -0.07 -0.05 0.03 7 1 -0.26 -0.11 0.02 -0.34 -0.09 0.07 0.20 -0.05 -0.15 8 1 0.32 -0.03 -0.10 -0.27 -0.05 0.03 0.45 0.12 -0.06 9 6 -0.01 -0.03 0.05 0.06 -0.01 -0.02 -0.07 0.06 0.03 10 6 0.02 0.00 -0.05 0.00 -0.02 0.00 0.02 0.00 -0.02 11 1 0.26 -0.11 -0.02 -0.34 0.09 0.07 0.20 0.05 -0.15 12 1 -0.31 -0.03 0.10 -0.27 0.05 0.03 0.45 -0.12 -0.06 13 1 -0.36 0.01 0.10 0.02 0.02 0.00 0.08 0.00 -0.04 14 6 0.00 0.03 0.04 -0.07 -0.02 0.02 -0.06 -0.05 0.03 15 1 0.24 0.09 -0.02 0.36 0.06 -0.10 0.11 -0.08 -0.13 16 1 -0.29 0.04 0.10 0.36 0.06 -0.06 0.38 0.10 -0.06 22 23 24 A A A Frequencies -- 1448.0231 1468.2075 1487.0980 Red. masses -- 1.3467 1.7826 1.2462 Frc consts -- 1.6637 2.2640 1.6238 IR Inten -- 4.4578 0.1202 0.0107 IRC Coupling - 0.0581 -0.2925 -0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.01 -0.02 0.09 0.02 -0.03 0.04 2 6 0.01 0.08 0.02 -0.06 0.01 -0.14 0.01 0.05 0.01 3 1 0.11 -0.08 0.03 -0.05 0.04 -0.01 -0.03 -0.02 0.04 4 1 0.15 -0.16 0.02 0.25 -0.43 0.03 0.08 -0.17 0.03 5 1 0.00 0.53 0.02 -0.04 0.10 -0.17 0.01 0.61 0.01 6 6 0.01 -0.04 -0.06 0.01 0.01 0.07 -0.03 -0.04 -0.05 7 1 -0.09 -0.06 -0.02 -0.08 -0.06 -0.03 0.07 -0.01 -0.05 8 1 -0.23 -0.26 -0.02 0.20 0.35 0.03 -0.09 -0.23 -0.04 9 6 -0.01 -0.04 0.06 -0.01 0.01 -0.07 -0.03 0.04 -0.05 10 6 -0.01 0.08 -0.02 0.06 0.01 0.14 0.00 -0.05 0.01 11 1 0.09 -0.06 0.02 0.08 -0.06 0.03 0.07 0.01 -0.05 12 1 0.23 -0.26 0.03 -0.19 0.35 -0.03 -0.09 0.23 -0.04 13 1 0.00 0.53 -0.02 0.04 0.10 0.17 0.00 -0.61 0.01 14 6 0.01 -0.04 -0.04 -0.01 -0.02 -0.09 0.02 0.03 0.04 15 1 -0.11 -0.08 -0.03 0.05 0.04 0.01 -0.03 0.02 0.04 16 1 -0.15 -0.16 -0.02 -0.26 -0.42 -0.03 0.08 0.17 0.03 25 26 27 A A A Frequencies -- 1502.9430 1666.8386 1711.6015 Red. masses -- 1.9691 1.4336 1.2157 Frc consts -- 2.6206 2.3468 2.0984 IR Inten -- 2.2064 0.0134 0.0138 IRC Coupling - 0.0004 0.0273 -0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.07 -0.03 -0.01 -0.02 -0.01 0.00 0.02 2 6 0.07 0.00 0.14 0.00 0.13 0.00 0.00 -0.09 0.00 3 1 0.19 -0.03 -0.08 0.12 -0.20 0.23 -0.06 0.19 -0.31 4 1 -0.08 0.42 -0.06 0.00 -0.17 -0.03 0.09 0.28 0.02 5 1 0.05 -0.08 0.18 0.00 -0.46 0.00 0.00 0.24 0.00 6 6 -0.05 -0.04 -0.06 0.03 -0.01 0.02 0.01 0.00 -0.02 7 1 0.20 0.04 -0.07 -0.12 -0.20 -0.22 0.06 0.18 0.30 8 1 -0.06 -0.37 -0.05 0.00 -0.16 0.03 -0.09 0.27 -0.02 9 6 -0.05 0.04 -0.06 -0.03 -0.01 -0.02 0.01 0.00 -0.02 10 6 0.08 0.00 0.14 0.00 0.13 0.00 0.00 0.09 0.00 11 1 0.20 -0.04 -0.07 0.12 -0.20 0.22 0.05 -0.18 0.30 12 1 -0.06 0.37 -0.05 0.00 -0.16 -0.03 -0.10 -0.27 -0.02 13 1 0.05 0.07 0.18 0.00 -0.46 0.00 0.00 -0.24 0.00 14 6 -0.05 -0.04 -0.07 0.03 -0.01 0.02 -0.01 0.00 0.02 15 1 0.19 0.03 -0.08 -0.12 -0.20 -0.23 -0.07 -0.19 -0.31 16 1 -0.08 -0.42 -0.06 0.00 -0.17 0.03 0.09 -0.28 0.02 28 29 30 A A A Frequencies -- 1809.7914 1812.0130 1816.2508 Red. masses -- 1.3252 1.2870 1.5328 Frc consts -- 2.5574 2.4896 2.9791 IR Inten -- 16.4740 0.5071 4.6941 IRC Coupling - -0.0058 -0.1327 -0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.04 0.01 -0.04 0.03 0.01 0.09 -0.04 2 6 -0.03 0.00 -0.03 -0.02 -0.02 -0.03 0.01 -0.10 0.01 3 1 -0.08 0.14 -0.32 -0.05 0.11 -0.24 0.00 -0.11 0.39 4 1 0.08 0.30 0.06 0.05 0.21 0.04 -0.15 -0.41 -0.06 5 1 -0.01 0.00 -0.05 -0.02 0.05 -0.04 0.01 0.18 0.02 6 6 0.02 0.07 0.04 0.00 0.08 0.05 -0.03 0.05 0.02 7 1 -0.08 -0.15 -0.34 -0.03 -0.15 -0.41 0.05 -0.01 -0.18 8 1 0.09 -0.33 0.06 0.12 -0.39 0.07 0.10 -0.22 0.02 9 6 0.02 -0.07 0.04 0.00 0.08 -0.05 0.03 0.05 -0.02 10 6 -0.03 0.00 -0.03 0.02 -0.02 0.03 -0.01 -0.10 -0.01 11 1 -0.08 0.15 -0.33 0.03 -0.15 0.41 -0.05 -0.01 0.18 12 1 0.09 0.32 0.06 -0.13 -0.39 -0.07 -0.11 -0.22 -0.02 13 1 -0.01 0.00 -0.05 0.02 0.05 0.04 -0.01 0.18 -0.02 14 6 0.02 0.06 0.04 -0.01 -0.04 -0.03 -0.01 0.09 0.04 15 1 -0.08 -0.14 -0.32 0.05 0.11 0.24 0.00 -0.10 -0.38 16 1 0.08 -0.30 0.06 -0.05 0.21 -0.04 0.14 -0.41 0.06 31 32 33 A A A Frequencies -- 1916.5032 3250.3913 3665.5152 Red. masses -- 3.2459 1.3390 1.0612 Frc consts -- 7.0243 8.3350 8.4008 IR Inten -- 0.0121 0.0076 3.9872 IRC Coupling - -0.0006 -8.8950 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 -0.04 -0.06 0.04 -0.01 0.00 0.03 -0.01 2 6 0.00 -0.24 0.00 0.03 0.01 0.02 0.00 0.00 -0.01 3 1 0.04 0.01 0.23 -0.03 -0.27 -0.17 -0.09 -0.26 -0.13 4 1 -0.06 -0.31 -0.09 0.14 -0.01 0.33 0.05 -0.02 0.29 5 1 0.00 0.31 0.00 -0.07 0.00 -0.15 0.05 0.00 0.13 6 6 0.03 0.13 0.04 -0.08 -0.05 -0.01 0.00 -0.03 -0.02 7 1 -0.03 0.01 -0.21 -0.04 0.28 -0.17 -0.12 0.33 -0.17 8 1 0.05 -0.29 0.08 0.12 0.01 0.32 0.05 0.02 0.38 9 6 0.03 -0.13 0.04 0.08 -0.05 0.01 0.00 0.03 -0.02 10 6 0.00 0.24 0.00 -0.03 0.01 -0.03 0.00 0.00 -0.01 11 1 -0.03 -0.01 -0.21 0.05 0.28 0.17 -0.12 -0.33 -0.16 12 1 0.05 0.29 0.08 -0.11 0.01 -0.32 0.05 -0.02 0.38 13 1 0.00 -0.31 0.00 0.07 0.00 0.15 0.05 0.00 0.13 14 6 -0.03 -0.14 -0.04 0.06 0.04 0.01 0.00 -0.03 -0.01 15 1 0.04 -0.01 0.23 0.03 -0.27 0.17 -0.09 0.27 -0.13 16 1 -0.06 0.31 -0.09 -0.14 0.00 -0.33 0.05 0.02 0.29 34 35 36 A A A Frequencies -- 3673.5435 3674.6656 3729.8392 Red. masses -- 1.0629 1.0656 1.0900 Frc consts -- 8.4509 8.4775 8.9345 IR Inten -- 7.6636 0.1155 0.0737 IRC Coupling - -0.0311 -0.0012 0.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.05 3 1 -0.11 -0.31 -0.16 -0.12 -0.34 -0.17 -0.04 -0.12 -0.06 4 1 0.06 -0.02 0.34 0.06 -0.02 0.38 0.01 -0.01 0.07 5 1 0.00 0.00 0.00 0.01 0.00 0.02 0.25 0.00 0.62 6 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.01 0.00 7 1 0.11 -0.30 0.15 0.09 -0.26 0.13 -0.04 0.11 -0.05 8 1 -0.05 -0.02 -0.35 -0.04 -0.02 -0.31 0.01 0.01 0.08 9 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.01 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.05 11 1 -0.11 -0.30 -0.15 0.09 0.26 0.13 0.04 0.11 0.06 12 1 0.05 -0.02 0.35 -0.04 0.02 -0.31 -0.01 0.01 -0.08 13 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.25 0.00 -0.62 14 6 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.01 0.00 15 1 0.11 -0.31 0.15 -0.12 0.34 -0.17 0.04 -0.12 0.06 16 1 -0.06 -0.02 -0.34 0.06 0.02 0.38 -0.01 -0.01 -0.07 37 38 39 A A A Frequencies -- 3740.2575 3825.1238 3825.5630 Red. masses -- 1.0978 1.1191 1.1176 Frc consts -- 9.0488 9.6473 9.6367 IR Inten -- 7.3340 0.3925 0.5197 IRC Coupling - -0.0022 -0.0702 -0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 2 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.04 0.02 0.04 0.11 0.05 -0.01 -0.04 -0.02 4 1 -0.01 0.00 -0.09 0.02 -0.01 0.13 -0.01 0.00 -0.04 5 1 0.25 0.00 0.64 -0.01 0.00 -0.02 0.01 0.00 0.02 6 6 0.00 0.01 0.01 0.02 -0.04 0.07 -0.02 0.03 -0.05 7 1 0.01 -0.03 0.02 -0.17 0.47 -0.23 0.12 -0.35 0.17 8 1 -0.01 0.00 -0.09 -0.08 -0.04 -0.56 0.05 0.03 0.40 9 6 0.00 -0.01 0.01 -0.01 -0.03 -0.05 -0.02 -0.04 -0.07 10 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.03 0.02 0.12 0.33 0.16 0.18 0.49 0.24 12 1 -0.01 0.00 -0.09 0.06 -0.03 0.39 0.08 -0.04 0.56 13 1 0.25 0.00 0.64 0.01 0.00 0.01 0.01 0.00 0.03 14 6 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 0.01 -0.04 0.02 -0.03 0.10 -0.05 -0.03 0.07 -0.04 16 1 -0.01 0.00 -0.09 -0.02 -0.01 -0.11 -0.01 -0.01 -0.09 40 41 A A Frequencies -- 3829.4011 3829.7605 Red. masses -- 1.1194 1.1180 Frc consts -- 9.6717 9.6613 IR Inten -- 0.1174 0.7375 IRC Coupling - -0.1443 0.0119 Atom AN X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.02 0.04 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.14 0.39 0.19 -0.15 -0.44 -0.22 4 1 0.07 -0.03 0.44 -0.08 0.03 -0.52 5 1 0.02 0.00 0.06 -0.02 0.00 -0.04 6 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 7 1 0.04 -0.11 0.05 -0.02 0.06 -0.03 8 1 0.01 0.01 0.10 -0.01 0.00 -0.07 9 6 0.01 0.01 0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.04 -0.12 -0.06 -0.02 -0.05 -0.03 12 1 -0.02 0.01 -0.11 -0.01 0.00 -0.06 13 1 -0.02 0.00 -0.06 -0.01 0.00 -0.03 14 6 0.02 -0.04 0.06 0.02 -0.03 0.06 15 1 -0.15 0.44 -0.22 -0.13 0.39 -0.19 16 1 -0.08 -0.03 -0.50 -0.07 -0.03 -0.46 Total Reaction Path Curvature (a.u.) : 9.0129 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.58802 446.99291 729.84084 X 0.99990 0.00164 0.01374 Y -0.00164 1.00000 -0.00003 Z -0.01374 0.00001 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22006 0.19377 0.11867 Rotational constants (GHZ): 4.58536 4.03752 2.47279 1 imaginary frequencies ignored. Zero-point vibrational energy 430601.1 (Joules/Mol) 102.91614 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 337.51 609.67 659.43 703.35 762.97 (Kelvin) 820.05 1292.99 1329.13 1342.14 1374.62 1394.79 1526.53 1652.84 1682.41 1720.61 1733.69 1745.75 1850.60 1873.55 1927.82 2083.38 2112.42 2139.60 2162.40 2398.21 2462.61 2603.88 2607.08 2613.18 2757.42 4676.58 5273.85 5285.40 5287.02 5366.40 5381.39 5503.49 5504.12 5509.65 5510.16 Zero-point correction= 0.164007 (Hartree/Particle) Thermal correction to Energy= 0.168922 Thermal correction to Enthalpy= 0.169867 Thermal correction to Gibbs Free Energy= 0.135748 Sum of electronic and zero-point Energies= -229.906643 Sum of electronic and thermal Energies= -229.901728 Sum of electronic and thermal Enthalpies= -229.900783 Sum of electronic and thermal Free Energies= -229.934902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.000 18.642 71.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 104.223 12.681 6.325 Vibration 1 0.654 1.788 1.844 Vibration 2 0.786 1.419 0.879 Vibration 3 0.816 1.342 0.771 Vibration 4 0.845 1.275 0.687 Vibration 5 0.885 1.183 0.587 Vibration 6 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.363366D-62 -62.439655 -143.772619 Total V=0 0.996109D+13 12.998307 29.929708 Vib (Bot) 0.969205D-75 -75.013584 -172.725161 Vib (Bot) 1 0.837929D+00 -0.076793 -0.176822 Vib (Bot) 2 0.413194D+00 -0.383846 -0.883839 Vib (Bot) 3 0.371621D+00 -0.429899 -0.989880 Vib (Bot) 4 0.339512D+00 -0.469145 -1.080247 Vib (Bot) 5 0.301502D+00 -0.520709 -1.198977 Vib (Bot) 6 0.270034D+00 -0.568581 -1.309207 Vib (V=0) 0.265692D+01 0.424378 0.977166 Vib (V=0) 1 0.147577D+01 0.169018 0.389179 Vib (V=0) 2 0.114864D+01 0.060183 0.138575 Vib (V=0) 3 0.112298D+01 0.050372 0.115985 Vib (V=0) 4 0.110437D+01 0.043116 0.099279 Vib (V=0) 5 0.108387D+01 0.034977 0.080538 Vib (V=0) 6 0.106826D+01 0.028677 0.066030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108132 11.761908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027301358 0.000938507 -0.008467534 2 6 0.007782335 0.002463398 0.000305044 3 1 0.002692950 0.002744786 -0.000254666 4 1 0.001839578 0.000656796 0.004350420 5 1 0.001027884 -0.000053489 -0.002935804 6 6 -0.035875261 -0.003301607 -0.009129602 7 1 0.002735428 -0.002883966 -0.000594768 8 1 0.001507954 -0.000498940 0.003937066 9 6 0.035792345 -0.003446479 0.009125208 10 6 -0.007751307 0.002542704 -0.000299180 11 1 -0.002690413 -0.002897459 0.000599028 12 1 -0.001464719 -0.000511418 -0.003954694 13 1 -0.001051233 -0.000014837 0.002932737 14 6 0.027291923 0.000820765 0.008462918 15 1 -0.002648753 0.002761291 0.000263080 16 1 -0.001887354 0.000679947 -0.004339254 ------------------------------------------------------------------- Cartesian Forces: Max 0.035875261 RMS 0.009883416 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.027301( 1) 0.000939( 17) -0.008468( 33) 2 C 0.007782( 2) 0.002463( 18) 0.000305( 34) 3 H 0.002693( 3) 0.002745( 19) -0.000255( 35) 4 H 0.001840( 4) 0.000657( 20) 0.004350( 36) 5 H 0.001028( 5) -0.000053( 21) -0.002936( 37) 6 C -0.035875( 6) -0.003302( 22) -0.009130( 38) 7 H 0.002735( 7) -0.002884( 23) -0.000595( 39) 8 H 0.001508( 8) -0.000499( 24) 0.003937( 40) 9 C 0.035792( 9) -0.003446( 25) 0.009125( 41) 10 C -0.007751( 10) 0.002543( 26) -0.000299( 42) 11 H -0.002690( 11) -0.002897( 27) 0.000599( 43) 12 H -0.001465( 12) -0.000511( 28) -0.003955( 44) 13 H -0.001051( 13) -0.000015( 29) 0.002933( 45) 14 C 0.027292( 14) 0.000821( 30) 0.008463( 46) 15 H -0.002649( 15) 0.002761( 31) 0.000263( 47) 16 H -0.001887( 16) 0.000680( 32) -0.004339( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035875261 RMS 0.009883416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.10471 Y1 0.10112 0.95572 Z1 -0.19871 0.03354 0.88206 X2 -0.10030 0.10404 0.07837 0.37628 Y2 -0.06869 -0.36715 -0.13331 0.00086 0.84766 Z2 0.06737 -0.15216 -0.21983 -0.29990 0.00555 X3 -0.07721 -0.12188 0.06331 0.00831 0.03094 Y3 -0.10269 -0.37006 0.14578 -0.01690 -0.01850 Z3 0.06549 0.14183 -0.15553 -0.00743 -0.01228 X4 -0.03591 -0.01416 0.06000 -0.00374 0.02329 Y4 0.00198 -0.08347 -0.02018 0.00492 0.00463 Z4 0.07698 -0.02511 -0.47415 -0.00248 0.00909 X5 0.00033 -0.00111 0.01095 -0.10129 -0.00040 Y5 0.01242 0.00330 -0.03953 -0.00020 -0.08028 Z5 0.00288 0.00825 -0.00605 0.15198 -0.00049 X6 0.14586 -0.07327 -0.01808 -0.10091 0.06745 Y6 0.07335 -0.09123 0.00849 -0.10465 -0.35506 Z6 -0.01806 -0.00843 0.01979 0.07741 0.12788 X7 -0.00386 0.00184 0.00592 0.00825 -0.03132 Y7 -0.00417 -0.00425 0.00318 0.01695 -0.01873 Z7 0.00017 0.00462 -0.00007 -0.00763 0.01213 X8 -0.01854 0.00946 -0.00124 -0.00373 -0.02291 Y8 -0.00110 0.00190 -0.00042 -0.00424 0.00437 Z8 -0.00270 0.00126 0.00155 -0.00244 -0.00836 X9 -0.13802 0.07836 0.00995 -0.03495 -0.19037 Y9 0.07900 -0.04689 -0.00322 0.00081 0.07929 Z9 0.00988 -0.00326 -0.00027 0.00748 0.00556 X10 -0.03509 0.00197 0.00701 -0.01611 -0.00051 Y10 -0.19120 0.07906 0.00554 -0.00028 -0.17393 Z10 0.00813 -0.00974 0.00251 0.00088 0.00014 X11 0.00767 -0.00497 -0.00034 -0.00113 0.00886 Y11 -0.00007 0.00200 -0.00029 -0.00075 -0.00073 Z11 0.00363 -0.00231 0.00007 -0.00074 0.00400 X12 0.01263 -0.00849 -0.00008 0.00204 0.01748 Y12 -0.00008 0.00079 0.00008 -0.00193 0.00030 Z12 0.00298 -0.00055 -0.00036 0.00069 0.00460 X13 0.00024 -0.00067 0.00003 0.00072 0.00015 Y13 0.00093 0.00020 -0.00019 -0.00002 0.00013 Z13 -0.00080 0.00189 0.00039 -0.00322 0.00006 X14 0.18352 -0.10064 -0.00246 -0.03416 0.19177 Y14 0.09937 -0.08006 0.00032 -0.00141 0.07815 Z14 -0.00245 -0.00031 -0.04869 0.00697 -0.00556 X15 -0.01927 0.01701 0.00557 -0.00094 -0.00889 Y15 -0.00137 0.00107 -0.00026 0.00080 -0.00058 Z15 -0.00812 0.00727 0.00209 -0.00067 -0.00397 X16 -0.02676 0.01139 -0.02021 0.00167 -0.01772 Y16 0.00120 -0.00091 0.00048 0.00200 0.00044 Z16 -0.00668 0.00321 -0.00351 0.00073 -0.00505 Z2 X3 Y3 Z3 X4 Z2 0.82836 X3 -0.00819 0.08747 Y3 0.01831 0.10933 0.37936 Z3 0.01135 -0.06213 -0.15308 0.14559 X4 0.02005 -0.00131 0.00386 0.01160 0.06398 Y4 -0.03804 -0.00252 0.00870 0.03480 -0.00429 Z4 -0.00321 -0.00180 -0.00903 -0.00527 -0.07037 X5 0.13730 -0.00518 0.00071 -0.00316 0.00766 Y5 -0.00016 -0.00088 0.00241 0.00039 0.00349 Z5 -0.42014 -0.00254 0.00074 0.00067 0.00415 X6 0.06640 -0.00313 0.00419 0.00046 -0.01905 Y6 0.14685 -0.00199 -0.00428 -0.00457 -0.00946 Z6 -0.21524 0.00607 -0.00309 0.00000 -0.00143 X7 -0.00860 0.00086 -0.00039 0.00006 0.00055 Y7 -0.01819 0.00032 -0.00092 -0.00082 0.00017 Z7 0.01112 0.00010 0.00079 0.00099 0.00027 X8 0.02058 0.00048 -0.00014 0.00024 0.00212 Y8 0.03813 -0.00040 0.00038 -0.00044 0.00003 Z8 -0.00349 0.00063 -0.00035 0.00035 -0.00016 X9 0.00790 0.00764 0.00000 0.00361 0.01279 Y9 -0.01003 -0.00489 0.00198 -0.00230 -0.00867 Z9 0.00279 -0.00040 -0.00032 0.00006 -0.00005 X10 0.00088 -0.00090 -0.00080 -0.00065 0.00175 Y10 -0.00015 0.00888 -0.00061 0.00396 0.01773 Z10 0.00566 -0.00224 0.00031 -0.00106 -0.00389 X11 -0.00239 -0.00044 0.00032 -0.00026 -0.00107 Y11 0.00038 0.00031 -0.00021 0.00017 0.00013 Z11 -0.00109 -0.00025 0.00017 -0.00018 -0.00055 X12 -0.00362 -0.00104 0.00012 -0.00054 -0.00126 Y12 -0.00134 0.00012 -0.00012 0.00005 0.00005 Z12 0.00106 0.00005 -0.00016 0.00007 -0.00012 X13 0.00018 -0.00005 0.00013 0.00005 0.00015 Y13 0.00001 0.00010 0.00003 -0.00004 -0.00021 Z13 0.00017 0.00032 -0.00018 0.00016 0.00023 X14 0.00818 -0.01934 0.00147 -0.00815 -0.02681 Y14 0.00970 -0.01692 0.00114 -0.00722 -0.01128 Z14 0.00250 0.00558 0.00023 0.00209 -0.02020 X15 -0.00224 0.00157 0.00024 0.00046 0.00227 Y15 -0.00030 -0.00024 0.00049 -0.00005 -0.00058 Z15 -0.00106 0.00046 0.00004 -0.00001 0.00036 X16 -0.00389 0.00227 0.00057 0.00035 -0.00212 Y16 0.00145 -0.00029 0.00020 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0.00903 -0.00525 X16 Y16 Z16 X16 0.06412 Y16 0.00431 0.07275 Z16 -0.07067 -0.02524 0.48233 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.13605 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 46 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.85318 0.00000 0.00000 0.00000 0.00000 1.85318 Y1 2.27378 0.00000 0.00000 0.00000 0.00000 2.27378 Z1 0.48472 0.00000 0.00000 0.00000 0.00000 0.48472 X2 2.67052 0.00000 0.00000 0.00000 0.00000 2.67052 Y2 -0.00351 0.00000 0.00000 0.00000 0.00000 -0.00351 Z2 -0.52480 0.00000 0.00000 0.00000 0.00000 -0.52480 X3 2.46960 0.00000 0.00000 0.00000 0.00000 2.46960 Y3 4.01829 -0.00001 0.00000 -0.00001 -0.00001 4.01829 Z3 -0.37775 0.00000 0.00000 0.00000 0.00000 -0.37775 X4 1.55274 0.00000 0.00000 0.00000 0.00000 1.55274 Y4 2.41053 0.00000 0.00000 0.00000 0.00000 2.41053 Z4 2.49621 -0.00001 0.00000 -0.00001 -0.00001 2.49621 X5 3.41150 0.00000 0.00000 0.00000 0.00000 3.41150 Y5 -0.00506 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in energy=-1.473888D-10 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9807 -DE/DX = -0.0273 ! ! Y1 1.2032 -DE/DX = 0.0009 ! ! Z1 0.2565 -DE/DX = -0.0085 ! ! X2 1.4132 -DE/DX = 0.0078 ! ! Y2 -0.0019 -DE/DX = 0.0025 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.3069 -DE/DX = 0.0027 ! ! Y3 2.1264 -DE/DX = 0.0027 ! ! Z3 -0.1999 -DE/DX = -0.0003 ! ! X4 0.8217 -DE/DX = 0.0018 ! ! Y4 1.2756 -DE/DX = 0.0007 ! ! Z4 1.3209 -DE/DX = 0.0044 ! ! X5 1.8053 -DE/DX = 0.001 ! ! Y5 -0.0027 -DE/DX = -0.0001 ! ! Z5 -1.2831 -DE/DX = -0.0029 ! ! X6 0.9678 -DE/DX = -0.0359 ! ! Y6 -1.2094 -DE/DX = -0.0033 ! ! Z6 0.2554 -DE/DX = -0.0091 ! ! X7 1.3004 -DE/DX = 0.0027 ! ! Y7 -2.1316 -DE/DX = -0.0029 ! ! Z7 -0.1985 -DE/DX = -0.0006 ! ! X8 0.8282 -DE/DX = 0.0015 ! ! Y8 -1.2817 -DE/DX = -0.0005 ! ! Z8 1.3233 -DE/DX = 0.0039 ! ! X9 -0.9738 -DE/DX = 0.0358 ! ! Y9 -1.2047 -DE/DX = -0.0034 ! ! Z9 -0.2554 -DE/DX = 0.0091 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 0.005 -DE/DX = 0.0025 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3115 -DE/DX = -0.0027 ! ! Y11 -2.1251 -DE/DX = -0.0029 ! ! Z11 0.1984 -DE/DX = 0.0006 ! ! X12 -0.835 -DE/DX = -0.0015 ! ! Y12 -1.2775 -DE/DX = -0.0005 ! ! Z12 -1.3234 -DE/DX = -0.004 ! ! X13 -1.8051 -DE/DX = -0.0011 ! ! Y13 0.0059 -DE/DX = 0.0 ! ! Z13 1.2832 -DE/DX = 0.0029 ! ! X14 -0.9746 -DE/DX = 0.0273 ! ! Y14 1.2078 -DE/DX = 0.0008 ! ! Z14 -0.2565 -DE/DX = 0.0085 ! ! X15 -1.2966 -DE/DX = -0.0026 ! ! Y15 2.1327 -DE/DX = 0.0028 ! ! Z15 0.1994 -DE/DX = 0.0003 ! ! X16 -0.8147 -DE/DX = -0.0019 ! ! Y16 1.279 -DE/DX = 0.0007 ! ! Z16 -1.3209 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.05448 NET REACTION COORDINATE UP TO THIS POINT = 0.08091 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 3 Minimum found on this side of the potential Calculating another point on the path Stepping into the G*F direction Searching in the other side of the path IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.959821 1.208073 0.254288 2 2 C 0 1.412418 -0.011727 -0.277744 3 3 H 0 1.309927 2.121279 -0.196473 4 4 H 0 0.839550 1.278272 1.320699 5 5 H 0 1.804103 -0.007344 -1.279766 6 6 C 0 0.994626 -1.204309 0.259235 7 7 H 0 1.291099 -2.130301 -0.200943 8 8 H 0 0.806570 -1.277667 1.314196 9 9 C 0 -1.000636 -1.199482 -0.259256 10 10 C 0 -1.412419 -0.004893 0.277843 11 11 H 0 -1.302310 -2.123830 0.200813 12 12 H 0 -0.813470 -1.273550 -1.314269 13 13 H 0 -1.803853 0.001204 1.279941 14 14 C 0 -0.953710 1.212579 -0.254279 15 15 H 0 -1.299740 2.127607 0.195942 16 16 H 0 -0.832477 1.281698 -1.320688 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959821 1.208073 0.254288 2 6 0 1.412418 -0.011727 -0.277744 3 1 0 1.309927 2.121279 -0.196473 4 1 0 0.839550 1.278272 1.320699 5 1 0 1.804103 -0.007344 -1.279766 6 6 0 0.994626 -1.204309 0.259235 7 1 0 1.291099 -2.130301 -0.200943 8 1 0 0.806570 -1.277667 1.314196 9 6 0 -1.000636 -1.199482 -0.259256 10 6 0 -1.412419 -0.004893 0.277843 11 1 0 -1.302310 -2.123830 0.200813 12 1 0 -0.813470 -1.273550 -1.314269 13 1 0 -1.803853 0.001204 1.279941 14 6 0 -0.953710 1.212579 -0.254279 15 1 0 -1.299740 2.127607 0.195942 16 1 0 -0.832477 1.281698 -1.320688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405636 0.000000 3 H 1.076895 2.137012 0.000000 4 H 1.075465 2.132439 1.798256 0.000000 5 H 2.131519 1.075864 2.439010 3.057056 0.000000 6 C 2.412638 1.373008 3.371441 2.704433 2.111043 7 H 3.385516 2.123434 4.251624 3.760008 2.435976 8 H 2.706621 2.122247 3.753441 2.556160 3.055722 9 C 3.146973 2.689598 4.045997 3.467248 3.213906 10 C 2.664463 2.878963 3.486653 2.793819 3.573816 11 H 4.027614 3.472715 5.000256 4.173249 4.039979 12 H 3.429779 2.760645 4.157300 4.023348 2.907947 13 H 3.185340 3.573647 4.046003 2.936008 4.423745 14 C 1.979966 2.664215 2.439904 2.387604 3.185180 15 H 2.440197 3.486678 2.639013 2.561837 4.045932 16 H 2.387112 2.792890 2.560986 3.126117 2.935108 6 7 8 9 10 6 C 0.000000 7 H 1.075696 0.000000 8 H 1.074099 1.804827 0.000000 9 C 2.061535 2.474242 2.397469 0.000000 10 C 2.689389 3.472118 2.760053 1.372983 0.000000 11 H 2.474843 2.624352 2.530412 1.075681 2.123194 12 H 2.397900 2.530361 3.087617 1.074044 2.122039 13 H 3.213501 4.039190 2.907059 2.110907 1.075852 14 C 3.146595 4.027016 3.429289 2.412522 1.405633 15 H 4.045959 4.999974 4.157273 3.371377 2.137044 16 H 3.466222 4.171947 4.022367 2.703918 2.132358 11 12 13 14 15 11 H 0.000000 12 H 1.804831 0.000000 13 H 2.435534 3.055451 0.000000 14 C 3.385300 2.706305 2.131666 0.000000 15 H 4.251440 3.753007 2.439421 1.076898 0.000000 16 H 3.759432 2.555327 3.057205 1.075501 1.798349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959865 -1.208064 0.254289 2 6 0 -1.412418 0.011752 -0.277744 3 1 0 -1.310003 -2.121257 -0.196472 4 1 0 -0.839596 -1.278267 1.320700 5 1 0 -1.804102 0.007383 -1.279766 6 6 0 -0.994583 1.204319 0.259236 7 1 0 -1.291023 2.130322 -0.200943 8 1 0 -0.806524 1.277670 1.314197 9 6 0 1.000679 1.199420 -0.259255 10 6 0 1.412419 0.004816 0.277843 11 1 0 1.302386 2.123757 0.200814 12 1 0 0.813516 1.273495 -1.314269 13 1 0 1.803853 -0.001294 1.279941 14 6 0 0.953667 -1.212639 -0.254278 15 1 0 1.299663 -2.127679 0.195942 16 1 0 0.832431 -1.281754 -1.320687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908291 4.0326574 2.4713787 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7591354998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000334 0.000017 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071351597 A.U. after 11 cycles Convg = 0.2574D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.67D+01 2.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.59D-01 2.26D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.36D-03 1.17D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.37D-06 7.12D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.34D-09 2.15D-05. 29 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 9.98D-12 9.44D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.10D-14 2.39D-08. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 38.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055090802 0.004116639 -0.014006142 2 6 0.007460952 -0.008778640 0.002500489 3 1 0.004480638 0.005685785 -0.001656016 4 1 0.002443176 0.001021201 0.008289051 5 1 0.002176051 -0.000298884 -0.005788581 6 6 -0.010361228 0.004827165 -0.007869012 7 1 0.003814709 -0.005913172 -0.002015094 8 1 0.000143591 -0.000593164 0.007684687 9 6 0.010300466 0.004815843 0.007886167 10 6 -0.007473481 -0.008702126 -0.002500327 11 1 -0.003781877 -0.005930422 0.002020157 12 1 -0.000093218 -0.000618593 -0.007729906 13 1 -0.002203779 -0.000249547 0.005791015 14 6 0.055099920 0.003860890 0.013989262 15 1 -0.004420397 0.005712387 0.001659424 16 1 -0.002494721 0.001044637 -0.008255173 ------------------------------------------------------------------- Cartesian Forces: Max 0.055099920 RMS 0.012682289 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.055091( 1) 0.004117( 17) -0.014006( 33) 2 C 0.007461( 2) -0.008779( 18) 0.002500( 34) 3 H 0.004481( 3) 0.005686( 19) -0.001656( 35) 4 H 0.002443( 4) 0.001021( 20) 0.008289( 36) 5 H 0.002176( 5) -0.000299( 21) -0.005789( 37) 6 C -0.010361( 6) 0.004827( 22) -0.007869( 38) 7 H 0.003815( 7) -0.005913( 23) -0.002015( 39) 8 H 0.000144( 8) -0.000593( 24) 0.007685( 40) 9 C 0.010300( 9) 0.004816( 25) 0.007886( 41) 10 C -0.007473( 10) -0.008702( 26) -0.002500( 42) 11 H -0.003782( 11) -0.005930( 27) 0.002020( 43) 12 H -0.000093( 12) -0.000619( 28) -0.007730( 44) 13 H -0.002204( 13) -0.000250( 29) 0.005791( 45) 14 C 0.055100( 14) 0.003861( 30) 0.013989( 46) 15 H -0.004420( 15) 0.005712( 31) 0.001659( 47) 16 H -0.002495( 16) 0.001045( 32) -0.008255( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.055099920 RMS 0.012682289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.12681 Y1 0.11176 0.93558 Z1 -0.18628 0.01721 0.89181 X2 -0.10277 0.10165 0.07354 0.37643 Y2 -0.05924 -0.33615 -0.11802 0.00469 0.86423 Z2 0.06288 -0.13684 -0.20671 -0.30355 -0.03082 X3 -0.08458 -0.13180 0.06807 0.00842 0.03100 Y3 -0.11334 -0.37078 0.14688 -0.01723 -0.01913 Z3 0.06900 0.14263 -0.15434 -0.00810 -0.01204 X4 -0.03468 -0.01408 0.04503 -0.00322 0.02103 Y4 0.00023 -0.08148 -0.02075 0.00327 0.00372 Z4 0.06135 -0.02433 -0.48627 -0.00226 0.00746 X5 0.00099 -0.00175 0.01067 -0.10211 0.00112 Y5 0.01208 0.00316 -0.03928 0.00036 -0.07926 Z5 0.00273 0.00785 -0.00612 0.15493 0.00202 X6 0.13685 -0.07196 -0.01737 -0.09999 0.05571 Y6 0.06553 -0.08900 0.00897 -0.10819 -0.40411 Z6 -0.01760 -0.00886 0.01989 0.08278 0.14786 X7 -0.00102 0.00211 0.00645 0.00845 -0.02987 Y7 -0.00417 -0.00428 0.00284 0.01638 -0.01799 Z7 0.00135 0.00437 0.00010 -0.00676 0.01349 X8 -0.01917 0.00922 -0.00194 -0.00379 -0.02298 Y8 -0.00069 0.00189 -0.00034 -0.00626 0.00536 Z8 -0.00350 0.00189 0.00149 -0.00259 -0.01004 X9 -0.12905 0.07572 0.00933 -0.03441 -0.18178 Y9 0.07254 -0.04423 -0.00305 0.00400 0.07362 Z9 0.00966 -0.00285 -0.00020 0.00600 0.00513 X10 -0.03386 -0.00226 0.00819 -0.01601 0.00037 Y10 -0.17907 0.07513 0.00530 -0.00111 -0.16434 Z10 0.00694 -0.01060 0.00327 0.00099 -0.00068 X11 0.00709 -0.00436 -0.00052 -0.00047 0.00835 Y11 0.00019 0.00185 -0.00037 -0.00084 -0.00029 Z11 0.00331 -0.00213 0.00003 -0.00045 0.00357 X12 0.01222 -0.00863 0.00004 0.00121 0.01711 Y12 0.00009 0.00059 0.00007 -0.00204 0.00054 Z12 0.00330 -0.00081 -0.00043 0.00080 0.00539 X13 -0.00032 -0.00020 -0.00004 0.00067 -0.00040 Y13 0.00092 0.00011 -0.00022 0.00009 0.00013 Z13 -0.00094 0.00188 0.00035 -0.00315 -0.00002 X14 0.16458 -0.09556 0.00140 -0.03297 0.17961 Y14 0.09431 -0.09342 0.00038 0.00279 0.07426 Z14 0.00141 -0.00040 -0.06179 0.00815 -0.00532 X15 -0.01979 0.01987 0.00718 -0.00169 -0.00848 Y15 -0.00197 0.00172 -0.00002 0.00065 -0.00080 Z15 -0.00850 0.00835 0.00267 -0.00096 -0.00397 X16 -0.02328 0.01025 -0.02375 0.00226 -0.01623 Y16 0.00082 -0.00070 0.00040 0.00177 0.00021 Z16 -0.00510 0.00263 -0.00375 0.00063 -0.00402 Z2 X3 Y3 Z3 X4 Z2 0.83764 X3 -0.00915 0.09566 Y3 0.01808 0.11967 0.38021 Z3 0.01069 -0.06638 -0.15393 0.14486 X4 0.02078 -0.00094 0.00405 0.01351 0.05971 Y4 -0.03868 -0.00059 0.00866 0.03558 -0.00352 Z4 -0.00369 -0.00254 -0.00889 -0.00544 -0.05508 X5 0.14071 -0.00392 0.00065 -0.00260 0.00587 Y5 0.00094 -0.00097 0.00251 0.00039 0.00374 Z5 -0.42682 -0.00211 0.00089 0.00080 0.00345 X6 0.07233 -0.00478 0.00399 -0.00025 -0.01676 Y6 0.16631 -0.00145 -0.00427 -0.00464 -0.00883 Z6 -0.23120 0.00556 -0.00342 -0.00026 -0.00089 X7 -0.00762 0.00083 -0.00018 0.00017 0.00030 Y7 -0.01870 0.00049 -0.00091 -0.00073 0.00009 Z7 0.01199 -0.00004 0.00088 0.00099 0.00015 X8 0.01943 0.00063 -0.00022 0.00029 0.00202 Y8 0.03789 -0.00032 0.00034 -0.00037 -0.00002 Z8 -0.00276 0.00061 -0.00037 0.00032 -0.00005 X9 0.00797 0.00734 -0.00007 0.00352 0.01153 Y9 -0.00878 -0.00490 0.00195 -0.00226 -0.00767 Z9 0.00200 -0.00022 -0.00026 0.00010 -0.00009 X10 0.00099 -0.00165 -0.00064 -0.00094 0.00233 Y10 0.00067 0.00848 -0.00083 0.00397 0.01623 Z10 0.00542 -0.00269 0.00052 -0.00118 -0.00319 X11 -0.00187 -0.00039 0.00026 -0.00020 -0.00091 Y11 0.00018 0.00035 -0.00020 0.00016 0.00007 Z11 -0.00096 -0.00028 0.00017 -0.00017 -0.00048 X12 -0.00419 -0.00111 0.00016 -0.00057 -0.00118 Y12 -0.00149 0.00011 -0.00011 0.00003 0.00004 Z12 0.00101 0.00007 -0.00017 0.00006 -0.00014 X13 0.00017 0.00000 0.00013 0.00006 0.00013 Y13 -0.00006 0.00007 0.00005 -0.00008 -0.00027 Z13 0.00017 0.00035 -0.00019 0.00016 0.00027 X14 0.00700 -0.01988 0.00207 -0.00853 -0.02334 Y14 0.01056 -0.01977 0.00180 -0.00830 -0.01016 Z14 0.00327 0.00718 -0.00001 0.00267 -0.02374 X15 -0.00269 0.00187 0.00016 0.00052 0.00252 Y15 -0.00051 -0.00017 0.00052 -0.00006 -0.00056 Z15 -0.00118 0.00052 0.00006 -0.00001 0.00051 X16 -0.00319 0.00252 0.00055 0.00050 -0.00340 Y16 0.00124 -0.00020 0.00020 -0.00034 -0.00013 Z16 0.00112 0.00104 -0.00023 0.00074 -0.00003 Y4 Z4 X5 Y5 Z5 Y4 0.07147 Z4 0.02585 0.49538 X5 0.00074 0.00113 0.09531 Y5 -0.00546 -0.00068 0.00007 0.07805 Z5 -0.00158 0.00059 -0.16042 -0.00174 0.43544 X6 0.00141 -0.00225 0.00028 -0.01289 0.00322 Y6 0.00202 -0.00082 0.00089 0.00341 -0.00845 Z6 0.00048 0.00159 0.01103 0.03996 -0.00589 X7 0.00045 0.00064 -0.00617 0.00086 -0.00296 Y7 0.00041 0.00035 -0.00064 0.00239 -0.00059 Z7 0.00048 0.00036 -0.00357 -0.00042 0.00059 X8 -0.00010 -0.00024 0.00903 -0.00328 0.00468 Y8 -0.00002 -0.00001 -0.00084 -0.00544 0.00154 Z8 -0.00008 -0.00013 0.00241 0.00070 0.00091 X9 -0.00019 0.00268 0.00057 0.00091 -0.00073 Y9 0.00085 -0.00039 -0.00088 0.00023 0.00183 Z9 0.00008 -0.00033 0.00008 -0.00017 0.00039 X10 -0.00178 0.00065 0.00067 -0.00009 -0.00315 Y10 0.00014 0.00400 0.00041 0.00013 0.00004 Z10 -0.00122 0.00112 0.00017 0.00006 0.00017 X11 0.00012 0.00003 -0.00007 0.00011 0.00029 Y11 -0.00011 -0.00016 0.00012 0.00002 -0.00016 Z11 0.00006 0.00008 0.00004 -0.00002 0.00015 X12 0.00005 -0.00009 0.00015 -0.00017 0.00020 Y12 -0.00004 -0.00005 0.00030 0.00005 -0.00009 Z12 -0.00006 -0.00023 0.00006 -0.00007 -0.00016 X13 0.00026 0.00006 -0.00038 0.00000 0.00020 Y13 0.00005 -0.00004 0.00000 -0.00002 0.00002 Z13 -0.00011 -0.00015 0.00020 -0.00002 -0.00043 X14 -0.00072 -0.00509 -0.00035 -0.00092 -0.00096 Y14 -0.00065 -0.00259 0.00019 0.00012 -0.00188 Z14 -0.00029 -0.00374 -0.00004 0.00022 0.00035 X15 0.00019 0.00104 0.00000 -0.00007 0.00035 Y15 0.00020 0.00023 -0.00013 0.00005 0.00019 Z15 0.00034 0.00074 0.00006 0.00008 0.00016 X16 0.00015 -0.00003 0.00013 0.00027 0.00027 Y16 0.00023 0.00009 -0.00026 0.00005 0.00011 Z16 -0.00009 0.00010 0.00006 0.00004 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10677 Y6 -0.08044 0.99198 Z6 -0.21452 -0.04141 0.89395 X7 -0.07067 0.11492 0.06101 0.07885 Y7 0.09627 -0.38229 -0.15317 -0.10310 0.39129 Z7 0.06355 -0.14963 -0.15863 -0.06019 0.16059 X8 -0.03830 0.01245 0.07443 -0.00122 -0.00373 Y8 -0.00389 -0.08312 0.02095 0.00418 0.00884 Z8 0.09131 0.02629 -0.48072 -0.00108 0.00935 X9 0.17533 0.09284 -0.00418 -0.01786 -0.00074 Y9 -0.09398 -0.06653 -0.00032 0.01450 0.00059 Z9 -0.00419 0.00035 -0.03926 0.00445 -0.00036 X10 -0.03354 -0.00347 0.00596 -0.00051 0.00084 Y10 0.18231 0.07278 -0.00514 -0.00836 -0.00025 Z10 0.00802 0.00874 0.00200 -0.00187 -0.00017 X11 -0.01789 -0.01440 0.00445 0.00129 -0.00030 Y11 0.00084 0.00067 0.00033 0.00030 0.00047 Z11 -0.00740 -0.00618 0.00167 0.00038 -0.00005 X12 -0.02702 -0.01107 -0.01748 0.00199 -0.00063 Y12 -0.00137 -0.00097 -0.00042 0.00034 0.00019 Z12 -0.00726 -0.00332 -0.00309 0.00101 0.00012 X13 0.00056 0.00087 0.00008 -0.00007 -0.00012 Y13 -0.00091 0.00023 0.00017 -0.00011 0.00002 Z13 -0.00074 -0.00183 0.00039 0.00029 0.00016 X14 -0.12977 -0.07215 0.00967 0.00711 -0.00022 Y14 -0.07530 -0.04353 0.00280 0.00434 0.00183 Z14 0.00933 0.00299 -0.00020 -0.00052 0.00038 X15 0.00737 0.00488 -0.00022 -0.00039 -0.00035 Y15 0.00005 0.00193 0.00026 -0.00026 -0.00020 Z15 0.00353 0.00225 0.00010 -0.00020 -0.00016 X16 0.01156 0.00761 -0.00009 -0.00091 -0.00007 Y16 0.00014 0.00081 -0.00008 -0.00012 -0.00011 Z16 0.00269 0.00039 -0.00033 0.00003 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14843 X8 0.01017 0.06588 Y8 -0.03478 0.00532 0.07180 Z8 -0.00529 -0.08520 -0.02660 0.48821 X9 -0.00738 -0.02697 0.00150 -0.00726 0.10763 Y9 0.00622 0.01120 -0.00104 0.00337 0.08504 Z9 0.00167 -0.01749 0.00051 -0.00310 -0.21419 X10 -0.00047 0.00113 0.00204 0.00078 -0.09972 Y10 -0.00357 -0.01711 0.00062 -0.00540 -0.05727 Z10 -0.00096 -0.00419 0.00151 0.00101 0.07149 X11 0.00038 0.00199 -0.00035 0.00101 -0.07188 Y11 0.00005 0.00061 0.00019 -0.00012 -0.09800 Z11 -0.00003 0.00020 -0.00042 0.00067 0.06436 X12 0.00020 -0.00135 -0.00008 0.00026 -0.03826 Y12 0.00042 0.00009 0.00012 -0.00008 0.00361 Z12 0.00067 0.00026 0.00008 0.00013 0.09102 X13 0.00004 0.00015 -0.00030 0.00006 0.00035 Y13 0.00002 0.00017 0.00005 0.00007 0.01290 Z13 0.00015 0.00020 0.00009 -0.00016 0.00327 X14 0.00332 0.01226 -0.00015 0.00331 0.13691 Y14 0.00212 0.00857 0.00054 0.00080 0.07086 Z14 0.00003 0.00004 -0.00007 -0.00043 -0.01739 X15 -0.00028 -0.00111 -0.00010 0.00008 -0.00481 Y15 -0.00017 -0.00015 -0.00011 0.00017 -0.00399 Z15 -0.00017 -0.00057 -0.00003 0.00006 -0.00023 X16 -0.00048 -0.00118 -0.00003 -0.00014 -0.01671 Y16 -0.00005 -0.00005 -0.00004 0.00006 -0.00133 Z16 0.00008 -0.00009 0.00005 -0.00023 -0.00226 Y9 Z9 X10 Y10 Z10 Y9 0.99114 Z9 0.04251 0.89422 X10 0.10667 0.08205 0.37633 Y10 -0.40446 -0.14834 -0.00222 0.86433 Z10 -0.16674 -0.23125 -0.30337 0.03231 0.83783 X11 -0.11668 0.06186 0.00853 0.02974 -0.00752 Y11 -0.38115 0.15282 -0.01652 -0.01808 0.01874 Z11 0.14927 -0.15861 -0.00683 -0.01347 0.01199 X12 -0.01271 0.07413 -0.00364 0.02304 0.01926 Y12 -0.08303 -0.02124 0.00629 0.00520 -0.03800 Z12 -0.02668 -0.48094 -0.00254 0.01004 -0.00278 X13 -0.00088 0.01084 -0.10206 -0.00101 0.14064 Y13 0.00335 -0.04003 -0.00028 -0.07925 -0.00154 Z13 0.00844 -0.00590 0.15488 -0.00271 -0.42692 X14 -0.06661 -0.01755 -0.10301 0.05808 0.06358 Y14 -0.08903 0.00894 -0.10280 -0.33589 0.13651 Z14 -0.00889 0.01988 0.07414 0.11772 -0.20673 X15 0.00145 0.00558 0.00836 -0.03116 -0.00923 Y15 -0.00426 0.00339 0.01711 -0.01907 -0.01803 Z15 0.00464 -0.00026 -0.00805 0.01206 0.01069 X16 0.00892 -0.00089 -0.00335 -0.02097 0.02096 Y16 0.00199 -0.00047 -0.00325 0.00384 0.03858 Z16 0.00084 0.00159 -0.00229 -0.00747 -0.00370 X11 Y11 Z11 X12 Y12 X11 0.07999 Y11 0.10484 0.39020 Z11 -0.06107 -0.16024 0.14840 X12 -0.00122 0.00377 0.01036 0.06572 Y12 -0.00412 0.00884 0.03473 -0.00525 0.07183 Z12 -0.00113 -0.00934 -0.00528 -0.08491 0.02696 X13 -0.00617 0.00069 -0.00357 0.00905 0.00076 Y13 -0.00081 0.00239 0.00044 0.00321 -0.00546 Z13 -0.00295 0.00060 0.00060 0.00467 -0.00157 X14 -0.00101 0.00416 0.00133 -0.01922 0.00081 Y14 -0.00212 -0.00430 -0.00437 -0.00912 0.00194 Z14 0.00643 -0.00288 0.00010 -0.00194 0.00035 X15 0.00082 -0.00050 -0.00005 0.00063 0.00032 Y15 0.00017 -0.00091 -0.00088 0.00022 0.00033 Z15 0.00018 0.00073 0.00099 0.00030 0.00037 X16 0.00030 -0.00009 0.00015 0.00202 0.00001 Y16 -0.00045 0.00041 -0.00048 0.00009 -0.00002 Z16 0.00064 -0.00035 0.00036 -0.00024 0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48843 X13 0.00241 0.09526 Y13 -0.00071 -0.00013 0.07804 Z13 0.00091 -0.16036 0.00247 0.43553 X14 -0.00350 0.00091 -0.01207 0.00268 0.12592 Y14 -0.00187 0.00175 0.00323 -0.00788 -0.10797 Z14 0.00150 0.01086 0.03922 -0.00611 -0.18666 X15 0.00061 -0.00392 0.00100 -0.00211 -0.08348 Y15 0.00037 -0.00063 0.00251 -0.00088 0.11207 Z15 0.00032 -0.00260 -0.00038 0.00080 0.06831 X16 -0.00005 0.00585 -0.00380 0.00345 -0.03469 Y16 0.00008 -0.00080 -0.00544 0.00156 -0.00044 Z16 -0.00013 0.00114 0.00067 0.00060 0.06170 Y14 Z14 X15 Y15 Z15 Y14 0.93668 Z14 -0.01629 0.89149 X15 0.13056 0.06735 0.09458 Y15 -0.37205 -0.14706 -0.11842 0.38146 Z15 -0.14278 -0.15415 -0.06563 0.15409 0.14465 X16 0.01384 0.04537 -0.00096 -0.00400 0.01334 Y16 -0.08154 0.02033 0.00064 0.00867 -0.03565 Z16 0.02385 -0.48614 -0.00250 0.00890 -0.00542 X16 Y16 Z16 X16 0.05985 Y16 0.00357 0.07144 Z16 -0.05542 -0.02538 0.49525 ANGLE THETA= 100.29160 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.81380 -0.00948 0.00000 -0.00155 -0.00155 1.81225 Y1 2.28293 -0.00016 0.00000 -0.00034 -0.00034 2.28259 Z1 0.48054 -0.00322 0.00000 -0.00095 -0.00095 0.47959 X2 2.66908 0.00216 0.00000 0.00123 0.00123 2.67031 Y2 -0.02216 0.00011 0.00000 0.00144 0.00144 -0.02072 Z2 -0.52486 0.00072 0.00000 0.00002 0.00002 -0.52484 X3 2.47540 0.00409 0.00000 0.00442 0.00442 2.47982 Y3 4.00864 0.00578 0.00000 0.00566 0.00566 4.01430 Z3 -0.37128 -0.00184 0.00000 -0.00124 -0.00124 -0.37252 X4 1.58652 0.00122 0.00000 0.00047 0.00047 1.58699 Y4 2.41558 0.00081 0.00000 0.00066 0.00066 2.41624 Z4 2.49576 0.00797 0.00000 0.00721 0.00721 2.50297 X5 3.40926 0.00217 0.00000 0.00217 0.00217 3.41143 Y5 -0.01388 -0.00001 0.00000 0.00049 0.00049 -0.01339 Z5 -2.41841 -0.00577 0.00000 -0.00582 -0.00582 -2.42422 X6 1.87957 -0.00942 0.00000 -0.00840 -0.00840 1.87117 Y6 -2.27581 0.00007 0.00000 -0.00110 -0.00110 -2.27691 Z6 0.48988 -0.00310 0.00000 -0.00181 -0.00181 0.48808 X7 2.43982 0.00417 0.00000 0.00627 0.00627 2.44609 Y7 -4.02569 -0.00577 0.00000 -0.00530 -0.00530 -4.03099 Z7 -0.37973 -0.00182 0.00000 -0.00049 -0.00049 -0.38021 X8 1.52420 0.00135 0.00000 0.00550 0.00550 1.52970 Y8 -2.41444 -0.00080 0.00000 -0.00146 -0.00146 -2.41590 Z8 2.48347 0.00794 0.00000 0.00856 0.00856 2.49203 X9 -1.89093 0.00939 0.00000 0.00838 0.00838 -1.88255 Y9 -2.26669 0.00004 0.00000 -0.00113 -0.00113 -2.26782 Z9 -0.48992 0.00310 0.00000 0.00181 0.00181 -0.48812 X10 -2.66908 -0.00215 0.00000 -0.00122 -0.00122 -2.67030 Y10 -0.00925 0.00013 0.00000 0.00146 0.00146 -0.00779 Z10 0.52505 -0.00072 0.00000 -0.00002 -0.00002 0.52503 X11 -2.46101 -0.00414 0.00000 -0.00617 -0.00617 -2.46718 Y11 -4.01346 -0.00579 0.00000 -0.00532 -0.00532 -4.01877 Z11 0.37948 0.00182 0.00000 0.00049 0.00049 0.37998 X12 -1.53724 -0.00130 0.00000 -0.00542 -0.00542 -1.54266 Y12 -2.40666 -0.00082 0.00000 -0.00147 -0.00147 -2.40813 Z12 -2.48361 -0.00798 0.00000 -0.00859 -0.00859 -2.49220 X13 -3.40879 -0.00220 0.00000 -0.00221 -0.00221 -3.41100 Y13 0.00227 0.00004 0.00000 0.00057 0.00057 0.00284 Z13 2.41874 0.00577 0.00000 0.00581 0.00581 2.42455 X14 -1.80225 0.00948 0.00000 0.00154 0.00154 -1.80071 Y14 2.29144 -0.00021 0.00000 -0.00035 -0.00035 2.29109 Z14 -0.48052 0.00321 0.00000 0.00095 0.00095 -0.47957 X15 -2.45615 -0.00403 0.00000 -0.00433 -0.00433 -2.46048 Y15 4.02059 0.00581 0.00000 0.00569 0.00569 4.02629 Z15 0.37028 0.00184 0.00000 0.00126 0.00126 0.37153 X16 -1.57315 -0.00128 0.00000 -0.00057 -0.00057 -1.57372 Y16 2.42206 0.00083 0.00000 0.00069 0.00069 2.42275 Z16 -2.49574 -0.00794 0.00000 -0.00718 -0.00718 -2.50292 Item Value Threshold Pt 2 Converged? Maximum Force 0.009483 0.000450 NO RMS Force 0.004473 0.000300 NO Maximum Displacement 0.008589 0.001800 NO RMS Displacement 0.004076 0.001200 NO Predicted change in energy=-1.230178D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.959003 1.207892 0.253786 2 2 C 0 1.413067 -0.010963 -0.277733 3 3 H 0 1.312265 2.124275 -0.197129 4 4 H 0 0.839799 1.278619 1.324513 5 5 H 0 1.805249 -0.007084 -1.282844 6 6 C 0 0.990182 -1.204889 0.258280 7 7 H 0 1.294415 -2.133107 -0.201201 8 8 H 0 0.809481 -1.278441 1.318726 9 9 C 0 -0.996200 -1.200081 -0.258300 10 10 C 0 -1.413062 -0.004122 0.277832 11 11 H 0 -1.305576 -2.126643 0.201075 12 12 H 0 -0.816340 -1.274329 -1.318814 13 13 H 0 -1.805023 0.001503 1.283014 14 14 C 0 -0.952894 1.212395 -0.253777 15 15 H 0 -1.302032 2.130619 0.196608 16 16 H 0 -0.832779 1.282062 -1.324486 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959003 1.207892 0.253786 2 6 0 1.413067 -0.010963 -0.277733 3 1 0 1.312265 2.124275 -0.197129 4 1 0 0.839799 1.278619 1.324513 5 1 0 1.805249 -0.007084 -1.282844 6 6 0 0.990182 -1.204889 0.258280 7 1 0 1.294415 -2.133107 -0.201201 8 1 0 0.809481 -1.278441 1.318726 9 6 0 -0.996200 -1.200081 -0.258300 10 6 0 -1.413062 -0.004122 0.277832 11 1 0 -1.305576 -2.126643 0.201075 12 1 0 -0.816340 -1.274329 -1.318814 13 1 0 -1.805023 0.001503 1.283014 14 6 0 -0.952894 1.212395 -0.253777 15 1 0 -1.302032 2.130619 0.196608 16 1 0 -0.832779 1.282062 -1.324486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405095 0.000000 3 H 1.080683 2.139135 0.000000 4 H 1.079661 2.135146 1.803816 0.000000 5 H 2.133900 1.078921 2.442234 3.063239 0.000000 6 C 2.412987 1.375355 3.375569 2.706894 2.115214 7 H 3.388479 2.126836 4.257422 3.764884 2.439441 8 H 2.708931 2.125911 3.758868 2.557246 3.062036 9 C 3.143786 2.686810 4.047728 3.467007 3.212638 10 C 2.663879 2.880226 3.490426 2.795773 3.576764 11 H 4.031157 3.477985 5.008190 4.178583 4.046205 12 H 3.433123 2.765899 4.164090 4.030820 2.912031 13 H 3.186617 3.576617 4.051478 2.937317 4.429195 14 C 1.978129 2.663635 2.442475 2.389379 3.186450 15 H 2.442739 3.490434 2.643788 2.566225 4.051388 16 H 2.388918 2.794893 2.565438 3.132846 2.936464 6 7 8 9 10 6 C 0.000000 7 H 1.079476 0.000000 8 H 1.078244 1.809915 0.000000 9 C 2.052460 2.474008 2.398674 0.000000 10 C 2.686597 3.477424 2.765329 1.375328 0.000000 11 H 2.474552 2.630935 2.538121 1.079470 2.126626 12 H 2.399076 2.538079 3.098375 1.078217 2.125742 13 H 3.212263 4.045488 2.911213 2.115100 1.078915 14 C 3.143407 4.030577 3.432637 2.412869 1.405090 15 H 4.047673 5.007908 4.164052 3.375506 2.139170 16 H 3.466014 4.177331 4.029859 2.706380 2.135046 11 12 13 14 15 11 H 0.000000 12 H 1.809933 0.000000 13 H 2.439066 3.061822 0.000000 14 C 3.388282 2.708643 2.134037 0.000000 15 H 4.257266 3.758466 2.442625 1.080684 0.000000 16 H 3.764325 2.556449 3.063356 1.079676 1.803878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958910 -1.207867 0.254370 2 6 0 -1.413236 0.011014 -0.276864 3 1 0 -1.312498 -2.124230 -0.196331 4 1 0 -0.839052 -1.278604 1.325024 5 1 0 -1.806035 0.007161 -1.281734 6 6 0 -0.989959 1.204916 0.258893 7 1 0 -1.294425 2.133152 -0.200397 8 1 0 -0.808602 1.278454 1.319228 9 6 0 0.996105 1.200005 -0.258907 10 6 0 1.413233 0.004022 0.276964 11 1 0 1.305813 2.126549 0.200282 12 1 0 0.815597 1.274266 -1.319310 13 1 0 1.805812 -0.001628 1.281906 14 6 0 0.952675 -1.212469 -0.254367 15 1 0 1.302040 -2.130713 0.195799 16 1 0 0.831898 -1.282125 -1.325003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856860 4.0363547 2.4723533 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6230842867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000297 0.000008 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.072161508 A.U. after 10 cycles Convg = 0.2871D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.70D+01 2.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.78D-01 2.29D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.16D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.58D-06 7.35D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.55D-09 2.20D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.78D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.18D-14 2.43D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051642366 0.006620729 -0.011419612 2 6 0.007710975 -0.008069582 0.000152225 3 1 0.003055150 0.002806786 -0.000316004 4 1 0.002527786 0.000741743 0.004407136 5 1 0.001158220 -0.000279874 -0.003111672 6 6 -0.011216005 0.001676905 -0.006037542 7 1 0.002610032 -0.003055143 -0.000633152 8 1 0.000613650 -0.000373497 0.004019557 9 6 0.011152039 0.001647281 0.006033689 10 6 -0.007728135 -0.007991481 -0.000146465 11 1 -0.002566021 -0.003068886 0.000636383 12 1 -0.000569841 -0.000391304 -0.004038304 13 1 -0.001181688 -0.000240213 0.003109294 14 6 0.051662634 0.006383391 0.011415055 15 1 -0.003011275 0.002825732 0.000323216 16 1 -0.002575155 0.000767413 -0.004393805 ------------------------------------------------------------------- Cartesian Forces: Max 0.051662634 RMS 0.011577644 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.051642( 1) 0.006621( 17) -0.011420( 33) 2 C 0.007711( 2) -0.008070( 18) 0.000152( 34) 3 H 0.003055( 3) 0.002807( 19) -0.000316( 35) 4 H 0.002528( 4) 0.000742( 20) 0.004407( 36) 5 H 0.001158( 5) -0.000280( 21) -0.003112( 37) 6 C -0.011216( 6) 0.001677( 22) -0.006038( 38) 7 H 0.002610( 7) -0.003055( 23) -0.000633( 39) 8 H 0.000614( 8) -0.000373( 24) 0.004020( 40) 9 C 0.011152( 9) 0.001647( 25) 0.006034( 41) 10 C -0.007728( 10) -0.007991( 26) -0.000146( 42) 11 H -0.002566( 11) -0.003069( 27) 0.000636( 43) 12 H -0.000570( 12) -0.000391( 28) -0.004038( 44) 13 H -0.001182( 13) -0.000240( 29) 0.003109( 45) 14 C 0.051663( 14) 0.006383( 30) 0.011415( 46) 15 H -0.003011( 15) 0.002826( 31) 0.000323( 47) 16 H -0.002575( 16) 0.000767( 32) -0.004394( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.051662634 RMS 0.011577644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.12792 Y1 0.11017 0.93020 Z1 -0.18284 0.02098 0.88036 X2 -0.10265 0.10167 0.07368 0.37632 Y2 -0.06002 -0.33663 -0.11838 0.00415 0.85983 Z2 0.06299 -0.13708 -0.20674 -0.30029 -0.02774 X3 -0.08533 -0.12964 0.06660 0.00840 0.03093 Y3 -0.11103 -0.36447 0.14269 -0.01726 -0.01914 Z3 0.06758 0.13855 -0.15319 -0.00807 -0.01189 X4 -0.03585 -0.01430 0.04318 -0.00329 0.02118 Y4 0.00012 -0.08264 -0.02006 0.00330 0.00372 Z4 0.05953 -0.02375 -0.47622 -0.00224 0.00740 X5 0.00088 -0.00167 0.01078 -0.10157 0.00108 Y5 0.01199 0.00319 -0.03910 0.00035 -0.08018 Z5 0.00265 0.00787 -0.00612 0.15211 0.00179 X6 0.13832 -0.07213 -0.01742 -0.09976 0.05755 Y6 0.06597 -0.08891 0.00881 -0.10761 -0.39803 Z6 -0.01756 -0.00875 0.01977 0.08216 0.14542 X7 -0.00131 0.00202 0.00638 0.00838 -0.03004 Y7 -0.00420 -0.00427 0.00288 0.01650 -0.01809 Z7 0.00125 0.00437 0.00012 -0.00688 0.01317 X8 -0.01913 0.00921 -0.00187 -0.00390 -0.02309 Y8 -0.00075 0.00187 -0.00033 -0.00598 0.00523 Z8 -0.00337 0.00180 0.00149 -0.00257 -0.00976 X9 -0.13049 0.07615 0.00934 -0.03490 -0.18343 Y9 0.07313 -0.04454 -0.00312 0.00389 0.07425 Z9 0.00960 -0.00290 -0.00026 0.00620 0.00511 X10 -0.03414 -0.00192 0.00821 -0.01590 0.00039 Y10 -0.18033 0.07546 0.00532 -0.00113 -0.16521 Z10 0.00716 -0.01057 0.00324 0.00088 -0.00067 X11 0.00712 -0.00440 -0.00049 -0.00052 0.00835 Y11 0.00013 0.00189 -0.00036 -0.00083 -0.00038 Z11 0.00334 -0.00213 0.00003 -0.00048 0.00360 X12 0.01230 -0.00862 0.00003 0.00133 0.01719 Y12 0.00006 0.00062 0.00007 -0.00205 0.00051 Z12 0.00323 -0.00077 -0.00041 0.00080 0.00527 X13 -0.00031 -0.00025 -0.00004 0.00070 -0.00037 Y13 0.00093 0.00011 -0.00021 0.00008 0.00013 Z13 -0.00095 0.00190 0.00035 -0.00315 -0.00001 X14 0.16571 -0.09630 0.00092 -0.03324 0.18088 Y14 0.09506 -0.09289 0.00044 0.00246 0.07458 Z14 0.00093 -0.00046 -0.06132 0.00818 -0.00534 X15 -0.01963 0.01969 0.00710 -0.00164 -0.00844 Y15 -0.00203 0.00172 -0.00004 0.00066 -0.00082 Z15 -0.00846 0.00830 0.00264 -0.00095 -0.00395 X16 -0.02341 0.01033 -0.02357 0.00224 -0.01631 Y16 0.00082 -0.00072 0.00039 0.00180 0.00021 Z16 -0.00508 0.00264 -0.00374 0.00063 -0.00403 Z2 X3 Y3 Z3 X4 Z2 0.82954 X3 -0.00905 0.09632 Y3 0.01800 0.11741 0.37405 Z3 0.01065 -0.06498 -0.14981 0.14379 X4 0.02079 -0.00096 0.00398 0.01344 0.06107 Y4 -0.03846 -0.00062 0.00856 0.03531 -0.00337 Z4 -0.00380 -0.00251 -0.00877 -0.00547 -0.05330 X5 0.13755 -0.00397 0.00067 -0.00262 0.00591 Y5 0.00078 -0.00095 0.00248 0.00038 0.00373 Z5 -0.42057 -0.00210 0.00089 0.00078 0.00348 X6 0.07152 -0.00471 0.00404 -0.00021 -0.01693 Y6 0.16364 -0.00141 -0.00427 -0.00461 -0.00882 Z6 -0.22896 0.00556 -0.00340 -0.00022 -0.00092 X7 -0.00768 0.00081 -0.00021 0.00016 0.00032 Y7 -0.01855 0.00048 -0.00092 -0.00074 0.00010 Z7 0.01184 -0.00003 0.00087 0.00098 0.00016 X8 0.01965 0.00062 -0.00021 0.00029 0.00203 Y8 0.03774 -0.00032 0.00033 -0.00038 -0.00002 Z8 -0.00295 0.00060 -0.00037 0.00032 -0.00006 X9 0.00823 0.00734 -0.00011 0.00353 0.01166 Y9 -0.00895 -0.00489 0.00197 -0.00224 -0.00773 Z9 0.00208 -0.00022 -0.00026 0.00010 -0.00008 X10 0.00089 -0.00160 -0.00065 -0.00093 0.00232 Y10 0.00066 0.00844 -0.00085 0.00395 0.01631 Z10 0.00553 -0.00267 0.00049 -0.00116 -0.00324 X11 -0.00192 -0.00040 0.00027 -0.00021 -0.00092 Y11 0.00019 0.00034 -0.00020 0.00016 0.00008 Z11 -0.00096 -0.00027 0.00017 -0.00017 -0.00049 X12 -0.00417 -0.00110 0.00016 -0.00056 -0.00119 Y12 -0.00149 0.00011 -0.00011 0.00004 0.00004 Z12 0.00099 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00001 0.00013 0.00006 0.00013 Y13 -0.00006 0.00007 0.00005 -0.00008 -0.00027 Z13 0.00017 0.00035 -0.00019 0.00016 0.00027 X14 0.00722 -0.01972 0.00213 -0.00849 -0.02346 Y14 0.01053 -0.01959 0.00180 -0.00825 -0.01023 Z14 0.00324 0.00711 0.00000 0.00264 -0.02356 X15 -0.00267 0.00183 0.00016 0.00051 0.00249 Y15 -0.00048 -0.00016 0.00051 -0.00005 -0.00054 Z15 -0.00116 0.00051 0.00005 0.00000 0.00050 X16 -0.00324 0.00249 0.00053 0.00050 -0.00334 Y16 0.00127 -0.00020 0.00020 -0.00034 -0.00013 Z16 0.00109 0.00103 -0.00022 0.00073 -0.00004 Y4 Z4 X5 Y5 Z5 Y4 0.07275 Z4 0.02524 0.48547 X5 0.00073 0.00112 0.09506 Y5 -0.00542 -0.00069 0.00005 0.07892 Z5 -0.00159 0.00060 -0.15740 -0.00151 0.42924 X6 0.00141 -0.00225 0.00020 -0.01271 0.00308 Y6 0.00198 -0.00083 0.00086 0.00340 -0.00842 Z6 0.00046 0.00156 0.01116 0.03973 -0.00592 X7 0.00045 0.00064 -0.00600 0.00085 -0.00287 Y7 0.00040 0.00034 -0.00067 0.00238 -0.00062 Z7 0.00048 0.00037 -0.00350 -0.00040 0.00060 X8 -0.00009 -0.00023 0.00878 -0.00334 0.00460 Y8 -0.00002 -0.00001 -0.00083 -0.00540 0.00155 Z8 -0.00007 -0.00012 0.00227 0.00071 0.00089 X9 -0.00019 0.00267 0.00051 0.00092 -0.00075 Y9 0.00086 -0.00039 -0.00087 0.00022 0.00185 Z9 0.00008 -0.00032 0.00007 -0.00017 0.00039 X10 -0.00181 0.00065 0.00070 -0.00009 -0.00315 Y10 0.00015 0.00401 0.00037 0.00013 0.00004 Z10 -0.00125 0.00109 0.00018 0.00006 0.00017 X11 0.00013 0.00003 -0.00007 0.00010 0.00029 Y11 -0.00011 -0.00015 0.00012 0.00002 -0.00016 Z11 0.00006 0.00008 0.00004 -0.00002 0.00015 X12 0.00005 -0.00009 0.00015 -0.00018 0.00021 Y12 -0.00005 -0.00005 0.00030 0.00005 -0.00009 Z12 -0.00006 -0.00021 0.00006 -0.00007 -0.00016 X13 0.00027 0.00006 -0.00038 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00002 Z13 -0.00011 -0.00014 0.00021 -0.00002 -0.00042 X14 -0.00072 -0.00508 -0.00033 -0.00093 -0.00097 Y14 -0.00067 -0.00261 0.00024 0.00011 -0.00190 Z14 -0.00028 -0.00372 -0.00004 0.00021 0.00035 X15 0.00019 0.00103 -0.00001 -0.00007 0.00035 Y15 0.00020 0.00022 -0.00013 0.00005 0.00019 Z15 0.00034 0.00073 0.00006 0.00008 0.00016 X16 0.00015 -0.00004 0.00013 0.00027 0.00027 Y16 0.00023 0.00008 -0.00027 0.00005 0.00011 Z16 -0.00008 0.00011 0.00006 0.00005 -0.00014 X6 Y6 Z6 X7 Y7 X6 0.10721 Y6 -0.08262 0.98106 Z6 -0.20828 -0.04285 0.88294 X7 -0.07261 0.11494 0.06047 0.08109 Y7 0.09597 -0.37509 -0.14843 -0.10283 0.38426 Z7 0.06289 -0.14487 -0.15706 -0.05960 0.15586 X8 -0.03835 0.01299 0.06915 -0.00125 -0.00369 Y8 -0.00338 -0.08410 0.02025 0.00385 0.00874 Z8 0.08620 0.02556 -0.47203 -0.00121 0.00919 X9 0.17732 0.09422 -0.00402 -0.01798 -0.00091 Y9 -0.09537 -0.06840 -0.00041 0.01482 0.00069 Z9 -0.00404 0.00044 -0.04067 0.00460 -0.00035 X10 -0.03402 -0.00336 0.00617 -0.00055 0.00083 Y10 0.18396 0.07339 -0.00513 -0.00837 -0.00034 Z10 0.00828 0.00891 0.00208 -0.00193 -0.00018 X11 -0.01802 -0.01472 0.00460 0.00132 -0.00029 Y11 0.00101 0.00076 0.00032 0.00028 0.00046 Z11 -0.00748 -0.00632 0.00173 0.00039 -0.00004 X12 -0.02698 -0.01112 -0.01787 0.00202 -0.00060 Y12 -0.00131 -0.00097 -0.00040 0.00033 0.00019 Z12 -0.00710 -0.00328 -0.00315 0.00100 0.00012 X13 0.00050 0.00086 0.00007 -0.00007 -0.00012 Y13 -0.00092 0.00022 0.00017 -0.00010 0.00002 Z13 -0.00077 -0.00185 0.00039 0.00029 0.00016 X14 -0.13122 -0.07273 0.00961 0.00715 -0.00015 Y14 -0.07573 -0.04383 0.00285 0.00438 0.00186 Z14 0.00934 0.00306 -0.00026 -0.00049 0.00036 X15 0.00737 0.00486 -0.00022 -0.00040 -0.00034 Y15 0.00008 0.00195 0.00026 -0.00027 -0.00020 Z15 0.00355 0.00223 0.00010 -0.00021 -0.00016 X16 0.01168 0.00768 -0.00008 -0.00092 -0.00007 Y16 0.00014 0.00082 -0.00008 -0.00012 -0.00011 Z16 0.00268 0.00038 -0.00032 0.00003 0.00015 Z7 X8 Y8 Z8 X9 Z7 0.14697 X8 0.01042 0.06613 Y8 -0.03460 0.00493 0.07298 Z8 -0.00532 -0.08001 -0.02593 0.47978 X9 -0.00746 -0.02693 0.00144 -0.00710 0.10809 Y9 0.00636 0.01125 -0.00103 0.00332 0.08713 Z9 0.00173 -0.01787 0.00049 -0.00315 -0.20794 X10 -0.00050 0.00124 0.00205 0.00077 -0.09950 Y10 -0.00360 -0.01719 0.00059 -0.00529 -0.05908 Z10 -0.00096 -0.00417 0.00151 0.00099 0.07070 X11 0.00039 0.00202 -0.00034 0.00100 -0.07380 Y11 0.00004 0.00059 0.00019 -0.00013 -0.09762 Z11 -0.00002 0.00023 -0.00041 0.00067 0.06365 X12 0.00023 -0.00147 -0.00009 0.00023 -0.03834 Y12 0.00041 0.00009 0.00013 -0.00008 0.00310 Z12 0.00067 0.00023 0.00008 0.00013 0.08592 X13 0.00004 0.00015 -0.00030 0.00006 0.00028 Y13 0.00002 0.00018 0.00005 0.00007 0.01272 Z13 0.00015 0.00021 0.00009 -0.00016 0.00312 X14 0.00335 0.01234 -0.00012 0.00324 0.13838 Y14 0.00212 0.00856 0.00058 0.00076 0.07103 Z14 0.00003 0.00003 -0.00007 -0.00041 -0.01745 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00474 Y15 -0.00017 -0.00015 -0.00011 0.00016 -0.00404 Z15 -0.00017 -0.00056 -0.00003 0.00006 -0.00020 X16 -0.00049 -0.00118 -0.00003 -0.00014 -0.01688 Y16 -0.00005 -0.00005 -0.00005 0.00006 -0.00132 Z16 0.00008 -0.00009 0.00005 -0.00021 -0.00226 Y9 Z9 X10 Y10 Z10 Y9 0.98022 Z9 0.04393 0.88312 X10 0.10612 0.08145 0.37624 Y10 -0.39837 -0.14590 -0.00171 0.85992 Z10 -0.16406 -0.22901 -0.30012 0.02922 0.82971 X11 -0.11663 0.06128 0.00846 0.02991 -0.00758 Y11 -0.37395 0.14807 -0.01664 -0.01818 0.01859 Z11 0.14451 -0.15704 -0.00695 -0.01314 0.01184 X12 -0.01326 0.06885 -0.00375 0.02315 0.01948 Y12 -0.08402 -0.02052 0.00602 0.00508 -0.03785 Z12 -0.02593 -0.47216 -0.00252 0.00976 -0.00296 X13 -0.00085 0.01097 -0.10152 -0.00098 0.13748 Y13 0.00335 -0.03979 -0.00027 -0.08018 -0.00138 Z13 0.00841 -0.00592 0.15205 -0.00248 -0.42064 X14 -0.06706 -0.01752 -0.10289 0.05886 0.06369 Y14 -0.08894 0.00883 -0.10281 -0.33637 0.13676 Z14 -0.00874 0.01977 0.07428 0.11808 -0.20676 X15 0.00141 0.00558 0.00834 -0.03109 -0.00913 Y15 -0.00426 0.00337 0.01713 -0.01907 -0.01795 Z15 0.00462 -0.00021 -0.00802 0.01191 0.01065 X16 0.00890 -0.00092 -0.00341 -0.02112 0.02097 Y16 0.00195 -0.00045 -0.00328 0.00384 0.03837 Z16 0.00084 0.00156 -0.00227 -0.00740 -0.00381 X11 Y11 Z11 X12 Y12 X11 0.08222 Y11 0.10449 0.38317 Z11 -0.06044 -0.15551 0.14694 X12 -0.00125 0.00374 0.01061 0.06599 Y12 -0.00378 0.00874 0.03454 -0.00486 0.07302 Z12 -0.00126 -0.00918 -0.00531 -0.07973 0.02627 X13 -0.00600 0.00071 -0.00350 0.00880 0.00076 Y13 -0.00080 0.00238 0.00042 0.00327 -0.00542 Z13 -0.00286 0.00064 0.00060 0.00459 -0.00157 X14 -0.00129 0.00419 0.00124 -0.01918 0.00086 Y14 -0.00203 -0.00428 -0.00437 -0.00911 0.00191 Z14 0.00636 -0.00291 0.00011 -0.00187 0.00034 X15 0.00081 -0.00049 -0.00004 0.00062 0.00032 Y15 0.00020 -0.00092 -0.00087 0.00021 0.00033 Z15 0.00016 0.00074 0.00098 0.00029 0.00038 X16 0.00032 -0.00010 0.00016 0.00203 0.00001 Y16 -0.00044 0.00040 -0.00048 0.00007 -0.00002 Z16 0.00064 -0.00035 0.00037 -0.00023 0.00001 Z12 X13 Y13 Z13 X14 Z12 0.47992 X13 0.00226 0.09501 Y13 -0.00072 -0.00010 0.07891 Z13 0.00089 -0.15734 0.00224 0.42931 X14 -0.00337 0.00081 -0.01197 0.00259 0.12703 Y14 -0.00177 0.00167 0.00325 -0.00789 -0.10639 Z14 0.00149 0.01098 0.03903 -0.00612 -0.18320 X15 0.00061 -0.00396 0.00098 -0.00210 -0.08424 Y15 0.00036 -0.00064 0.00248 -0.00088 0.10979 Z15 0.00032 -0.00262 -0.00037 0.00078 0.06691 X16 -0.00006 0.00589 -0.00379 0.00348 -0.03585 Y16 0.00007 -0.00079 -0.00540 0.00157 -0.00032 Z16 -0.00012 0.00113 0.00069 0.00060 0.05985 Y14 Z14 X15 Y15 Z15 Y14 0.93129 Z14 -0.02008 0.88012 X15 0.12842 0.06590 0.09525 Y15 -0.36572 -0.14287 -0.11617 0.37527 Z15 -0.13872 -0.15302 -0.06425 0.14997 0.14360 X16 0.01407 0.04350 -0.00098 -0.00393 0.01327 Y16 -0.08269 0.01966 0.00067 0.00856 -0.03538 Z16 0.02330 -0.47615 -0.00246 0.00877 -0.00546 X16 Y16 Z16 X16 0.06119 Y16 0.00342 0.07271 Z16 -0.05362 -0.02480 0.48540 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.26798 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.81225 -0.00369 0.01217 -0.00009 0.01208 1.82433 Y1 2.28259 -0.00009 -0.00239 0.00003 -0.00236 2.28023 Z1 0.47959 -0.00145 0.00176 -0.00014 0.00162 0.48121 X2 2.67031 0.00158 -0.00030 0.00043 0.00013 2.67044 Y2 -0.02072 0.00117 0.00447 0.00072 0.00519 -0.01552 Z2 -0.52484 0.00003 -0.00001 -0.00018 -0.00018 -0.52502 X3 2.47982 0.00176 -0.00348 -0.00029 -0.00377 2.47606 Y3 4.01430 0.00211 -0.00068 -0.00120 -0.00188 4.01241 Z3 -0.37252 -0.00043 -0.00089 0.00101 0.00013 -0.37239 X4 1.58699 0.00049 -0.00778 -0.00010 -0.00788 1.57911 Y4 2.41624 0.00030 -0.00148 -0.00013 -0.00161 2.41463 Z4 2.50297 0.00281 -0.00364 -0.00191 -0.00556 2.49741 X5 3.41143 0.00082 -0.00055 -0.00033 -0.00087 3.41055 Y5 -0.01339 0.00011 0.00169 0.00026 0.00195 -0.01144 Z5 -2.42422 -0.00219 0.00149 0.00094 0.00243 -2.42179 X6 1.87117 -0.00912 -0.00963 -0.00367 -0.01330 1.85787 Y6 -2.27691 -0.00107 -0.00214 -0.00074 -0.00289 -2.27980 Z6 0.48808 -0.00211 -0.00105 -0.00061 -0.00166 0.48642 X7 2.44609 0.00223 0.00076 0.00074 0.00150 2.44759 Y7 -4.03099 -0.00203 0.00211 0.00136 0.00347 -4.02752 Z7 -0.38021 -0.00025 0.00133 0.00142 0.00275 -0.37746 X8 1.52970 0.00171 0.00623 0.00256 0.00879 1.53849 Y8 -2.41590 -0.00049 -0.00097 -0.00032 -0.00129 -2.41720 Z8 2.49203 0.00313 -0.00039 -0.00112 -0.00151 2.49052 X9 -1.88255 0.00910 0.00962 0.00366 0.01329 -1.86926 Y9 -2.26782 -0.00110 -0.00219 -0.00076 -0.00295 -2.27077 Z9 -0.48812 0.00211 0.00105 0.00061 0.00166 -0.48646 X10 -2.67030 -0.00157 0.00032 -0.00043 -0.00010 -2.67040 Y10 -0.00779 0.00118 0.00447 0.00073 0.00519 -0.00260 Z10 0.52503 -0.00003 0.00001 0.00018 0.00019 0.52521 X11 -2.46718 -0.00220 -0.00077 -0.00069 -0.00146 -2.46864 Y11 -4.01877 -0.00203 0.00213 0.00136 0.00350 -4.01528 Z11 0.37998 0.00025 -0.00133 -0.00141 -0.00275 0.37723 X12 -1.54266 -0.00168 -0.00626 -0.00254 -0.00880 -1.55146 Y12 -2.40813 -0.00049 -0.00093 -0.00031 -0.00124 -2.40937 Z12 -2.49220 -0.00314 0.00041 0.00113 0.00154 -2.49066 X13 -3.41100 -0.00084 0.00055 0.00031 0.00087 -3.41013 Y13 0.00284 0.00014 0.00167 0.00027 0.00194 0.00478 Z13 2.42455 0.00219 -0.00149 -0.00095 -0.00244 2.42210 X14 -1.80071 0.00369 -0.01218 0.00009 -0.01209 -1.81280 Y14 2.29109 -0.00011 -0.00233 0.00003 -0.00230 2.28879 Z14 -0.47957 0.00145 -0.00176 0.00014 -0.00162 -0.48119 X15 -2.46048 -0.00172 0.00347 0.00030 0.00377 -2.45672 Y15 4.02629 0.00212 -0.00070 -0.00120 -0.00190 4.02439 Z15 0.37153 0.00044 0.00089 -0.00100 -0.00011 0.37143 X16 -1.57372 -0.00052 0.00778 0.00007 0.00785 -1.56587 Y16 2.42275 0.00031 -0.00152 -0.00012 -0.00163 2.42111 Z16 -2.50292 -0.00280 0.00364 0.00190 0.00555 -2.49737 Item Value Threshold Pt 2 Converged? Maximum Force 0.009122 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.013299 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in energy= 1.677485D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.965393 1.206644 0.254645 2 2 C 0 1.413135 -0.008215 -0.277830 3 3 H 0 1.310272 2.123278 -0.197061 4 4 H 0 0.835630 1.277768 1.321571 5 5 H 0 1.804787 -0.006055 -1.281557 6 6 C 0 0.983145 -1.206416 0.257400 7 7 H 0 1.295207 -2.131269 -0.199746 8 8 H 0 0.814133 -1.279125 1.317927 9 9 C 0 -0.989169 -1.201642 -0.257422 10 10 C 0 -1.413117 -0.001374 0.277930 11 11 H 0 -1.306348 -2.124794 0.199622 12 12 H 0 -0.820995 -1.274983 -1.317998 13 13 H 0 -1.804563 0.002530 1.281721 14 14 C 0 -0.959291 1.211178 -0.254637 15 15 H 0 -1.300038 2.129613 0.196550 16 16 H 0 -0.828623 1.281197 -1.321551 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965393 1.206644 0.254645 2 6 0 1.413135 -0.008215 -0.277830 3 1 0 1.310272 2.123278 -0.197061 4 1 0 0.835630 1.277768 1.321571 5 1 0 1.804787 -0.006055 -1.281557 6 6 0 0.983145 -1.206416 0.257400 7 1 0 1.295207 -2.131269 -0.199746 8 1 0 0.814133 -1.279125 1.317927 9 6 0 -0.989169 -1.201642 -0.257422 10 6 0 -1.413117 -0.001374 0.277930 11 1 0 -1.306348 -2.124794 0.199622 12 1 0 -0.820995 -1.274983 -1.317998 13 1 0 -1.804563 0.002530 1.281721 14 6 0 -0.959291 1.211178 -0.254637 15 1 0 -1.300038 2.129613 0.196550 16 1 0 -0.828623 1.281197 -1.321551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399958 0.000000 3 H 1.078517 2.135502 0.000000 4 H 1.077139 2.131982 1.801781 0.000000 5 H 2.129586 1.077433 2.440233 3.060023 0.000000 6 C 2.413127 1.380960 3.376450 2.706546 2.117629 7 H 3.384806 2.127760 4.254575 3.761270 2.438549 8 H 2.707858 2.126137 3.757351 2.556985 3.059317 9 C 3.143623 2.682489 4.043040 3.459854 3.206941 10 C 2.667800 2.880384 3.486633 2.789669 3.575881 11 H 4.032655 3.479001 5.005015 4.174238 4.045009 12 H 3.438438 2.770918 4.164970 4.028432 2.916545 13 H 3.190209 3.575737 4.048033 2.932310 4.426949 14 C 1.990928 2.667557 2.446662 2.389687 3.190038 15 H 2.446922 3.486639 2.639828 2.559764 4.047940 16 H 2.389236 2.788802 2.558995 3.123435 2.931461 6 7 8 9 10 6 C 0.000000 7 H 1.077830 0.000000 8 H 1.076368 1.805800 0.000000 9 C 2.038403 2.466964 2.395752 0.000000 10 C 2.682279 3.478455 2.770358 1.380934 0.000000 11 H 2.467495 2.632038 2.542086 1.077822 2.127544 12 H 2.396143 2.542052 3.101896 1.076328 2.125953 13 H 3.206571 4.044307 2.915737 2.117513 1.077424 14 C 3.143247 4.032088 3.437964 2.413007 1.399952 15 H 4.042984 5.004745 4.164937 3.376388 2.135536 16 H 3.458874 4.173012 4.027498 2.706037 2.131891 11 12 13 14 15 11 H 0.000000 12 H 1.805800 0.000000 13 H 2.438168 3.059083 0.000000 14 C 3.384598 2.707556 2.129721 0.000000 15 H 4.254413 3.756942 2.440620 1.078518 0.000000 16 H 3.760713 2.556194 3.060143 1.077165 1.801853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965285 -1.206625 0.255222 2 6 0 -1.413300 0.008252 -0.276980 3 1 0 -1.310471 -2.123245 -0.196280 4 1 0 -0.834882 -1.277758 1.322069 5 1 0 -1.805557 0.006111 -1.280470 6 6 0 -0.982943 1.206436 0.257996 7 1 0 -1.295246 2.131302 -0.198958 8 1 0 -0.813290 1.279134 1.318422 9 6 0 0.989061 1.201588 -0.258013 10 6 0 1.413285 0.001302 0.277079 11 1 0 1.306549 2.124726 0.198843 12 1 0 0.820251 1.274939 -1.318487 13 1 0 1.805335 -0.002621 1.280635 14 6 0 0.959092 -1.211231 -0.255218 15 1 0 1.300076 -2.129681 0.195760 16 1 0 0.827780 -1.281241 -1.322054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871609 4.0386459 2.4729919 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6970792523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000008 -0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071084816 A.U. after 10 cycles Convg = 0.3378D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.90D-01 2.32D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.37D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.74D-06 7.64D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.29D-09 2.08D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.01D-11 9.82D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.57D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044868369 0.003051700 -0.011925792 2 6 0.006990095 -0.005411093 0.001831124 3 1 0.003520475 0.004386245 -0.001138925 4 1 0.001992537 0.000815720 0.006448402 5 1 0.001630691 -0.000174236 -0.004407211 6 6 -0.018487153 0.002473931 -0.008392422 7 1 0.003129123 -0.004497385 -0.001343481 8 1 0.000657839 -0.000577540 0.006064838 9 6 0.018428317 0.002415414 0.008401703 10 6 -0.006993441 -0.005337576 -0.001829312 11 1 -0.003093581 -0.004511327 0.001348151 12 1 -0.000613487 -0.000595584 -0.006097054 13 1 -0.001655077 -0.000132244 0.004407593 14 6 0.044871299 0.002848811 0.011911829 15 1 -0.003469060 0.004407516 0.001145124 16 1 -0.002040206 0.000837646 -0.006424567 ------------------------------------------------------------------- Cartesian Forces: Max 0.044871299 RMS 0.010864806 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044868( 1) 0.003052( 17) -0.011926( 33) 2 C 0.006990( 2) -0.005411( 18) 0.001831( 34) 3 H 0.003520( 3) 0.004386( 19) -0.001139( 35) 4 H 0.001993( 4) 0.000816( 20) 0.006448( 36) 5 H 0.001631( 5) -0.000174( 21) -0.004407( 37) 6 C -0.018487( 6) 0.002474( 22) -0.008392( 38) 7 H 0.003129( 7) -0.004497( 23) -0.001343( 39) 8 H 0.000658( 8) -0.000578( 24) 0.006065( 40) 9 C 0.018428( 9) 0.002415( 25) 0.008402( 41) 10 C -0.006993( 10) -0.005338( 26) -0.001829( 42) 11 H -0.003094( 11) -0.004511( 27) 0.001348( 43) 12 H -0.000613( 12) -0.000596( 28) -0.006097( 44) 13 H -0.001655( 13) -0.000132( 29) 0.004408( 45) 14 C 0.044871( 14) 0.002849( 30) 0.011912( 46) 15 H -0.003469( 15) 0.004408( 31) 0.001145( 47) 16 H -0.002040( 16) 0.000838( 32) -0.006425( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044871299 RMS 0.010864806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11659 Y1 0.11096 0.93900 Z1 -0.18873 0.02276 0.88691 X2 -0.10182 0.10224 0.07510 0.37648 Y2 -0.06562 -0.34351 -0.12229 0.00297 0.85100 Z2 0.06412 -0.14120 -0.21074 -0.30158 -0.01734 X3 -0.08255 -0.12915 0.06650 0.00838 0.03120 Y3 -0.11020 -0.36946 0.14563 -0.01720 -0.01900 Z3 0.06784 0.14136 -0.15431 -0.00791 -0.01197 X4 -0.03458 -0.01449 0.04846 -0.00347 0.02214 Y4 0.00067 -0.08224 -0.02054 0.00378 0.00399 Z4 0.06520 -0.02451 -0.48119 -0.00235 0.00794 X5 0.00074 -0.00155 0.01083 -0.10144 0.00072 Y5 0.01212 0.00323 -0.03931 0.00023 -0.07975 Z5 0.00271 0.00801 -0.00606 0.15362 0.00103 X6 0.14294 -0.07388 -0.01782 -0.10003 0.06382 Y6 0.06939 -0.09024 0.00866 -0.10641 -0.38262 Z6 -0.01791 -0.00859 0.01980 0.08071 0.13932 X7 -0.00220 0.00203 0.00627 0.00835 -0.03068 Y7 -0.00421 -0.00428 0.00297 0.01667 -0.01828 Z7 0.00088 0.00449 0.00006 -0.00712 0.01280 X8 -0.01925 0.00946 -0.00168 -0.00392 -0.02340 Y8 -0.00083 0.00187 -0.00038 -0.00548 0.00502 Z8 -0.00323 0.00170 0.00152 -0.00259 -0.00947 X9 -0.13511 0.07812 0.00966 -0.03510 -0.18841 Y9 0.07607 -0.04597 -0.00321 0.00312 0.07706 Z9 0.00982 -0.00308 -0.00025 0.00658 0.00534 X10 -0.03459 -0.00063 0.00788 -0.01605 0.00012 Y10 -0.18630 0.07790 0.00548 -0.00088 -0.17052 Z10 0.00756 -0.01039 0.00302 0.00090 -0.00043 X11 0.00742 -0.00467 -0.00046 -0.00068 0.00867 Y11 0.00006 0.00194 -0.00034 -0.00082 -0.00049 Z11 0.00349 -0.00223 0.00004 -0.00055 0.00380 X12 0.01267 -0.00873 -0.00001 0.00156 0.01761 Y12 0.00003 0.00068 0.00008 -0.00203 0.00046 Z12 0.00323 -0.00073 -0.00040 0.00077 0.00517 X13 -0.00018 -0.00037 -0.00002 0.00072 -0.00024 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00093 0.00193 0.00037 -0.00321 0.00000 X14 0.17439 -0.09911 -0.00001 -0.03367 0.18686 Y14 0.09784 -0.08981 0.00038 0.00119 0.07699 Z14 0.00000 -0.00039 -0.05761 0.00784 -0.00550 X15 -0.01975 0.01901 0.00666 -0.00142 -0.00873 Y15 -0.00185 0.00154 -0.00010 0.00071 -0.00077 Z15 -0.00845 0.00805 0.00248 -0.00086 -0.00403 X16 -0.02472 0.01079 -0.02262 0.00211 -0.01702 Y16 0.00095 -0.00079 0.00042 0.00187 0.00029 Z16 -0.00559 0.00282 -0.00365 0.00066 -0.00435 Z2 X3 Y3 Z3 X4 Z2 0.83240 X3 -0.00883 0.09351 Y3 0.01813 0.11664 0.37893 Z3 0.01089 -0.06498 -0.15277 0.14473 X4 0.02065 -0.00108 0.00397 0.01297 0.06094 Y4 -0.03846 -0.00116 0.00865 0.03535 -0.00365 Z4 -0.00358 -0.00232 -0.00891 -0.00543 -0.05880 X5 0.13898 -0.00435 0.00070 -0.00279 0.00645 Y5 0.00039 -0.00094 0.00248 0.00039 0.00368 Z5 -0.42367 -0.00224 0.00085 0.00075 0.00369 X6 0.06980 -0.00440 0.00411 -0.00008 -0.01783 Y6 0.15792 -0.00163 -0.00428 -0.00465 -0.00915 Z6 -0.22497 0.00573 -0.00331 -0.00015 -0.00106 X7 -0.00798 0.00084 -0.00026 0.00013 0.00040 Y7 -0.01846 0.00044 -0.00092 -0.00076 0.00012 Z7 0.01166 0.00001 0.00085 0.00099 0.00020 X8 0.01999 0.00059 -0.00020 0.00028 0.00209 Y8 0.03795 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00303 0.00062 -0.00037 0.00033 -0.00009 X9 0.00825 0.00757 -0.00009 0.00363 0.01224 Y9 -0.00934 -0.00498 0.00200 -0.00231 -0.00815 Z9 0.00228 -0.00028 -0.00027 0.00009 -0.00009 X10 0.00091 -0.00138 -0.00071 -0.00084 0.00220 Y10 0.00042 0.00873 -0.00081 0.00403 0.01702 Z10 0.00562 -0.00255 0.00045 -0.00114 -0.00344 X11 -0.00207 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00021 0.00017 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00403 -0.00110 0.00015 -0.00057 -0.00124 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00103 0.00007 -0.00016 0.00006 -0.00014 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00005 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00761 -0.01984 0.00195 -0.00848 -0.02477 Y14 0.01035 -0.01891 0.00162 -0.00800 -0.01068 Z14 0.00302 0.00666 0.00007 0.00248 -0.02261 X15 -0.00255 0.00178 0.00018 0.00050 0.00246 Y15 -0.00044 -0.00019 0.00051 -0.00005 -0.00056 Z15 -0.00114 0.00051 0.00005 -0.00001 0.00047 X16 -0.00344 0.00246 0.00055 0.00047 -0.00297 Y16 0.00132 -0.00023 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X14 -0.07051 -0.01787 -0.10203 0.06442 0.06485 Y14 -0.09026 0.00868 -0.10343 -0.34327 0.14087 Z14 -0.00858 0.01979 0.07573 0.12198 -0.21076 X15 0.00163 0.00575 0.00832 -0.03135 -0.00891 Y15 -0.00426 0.00329 0.01707 -0.01894 -0.01808 Z15 0.00465 -0.00015 -0.00786 0.01199 0.01089 X16 0.00924 -0.00107 -0.00360 -0.02208 0.02084 Y16 0.00193 -0.00045 -0.00375 0.00412 0.03836 Z16 0.00108 0.00157 -0.00239 -0.00794 -0.00359 X11 Y11 Z11 X12 Y12 X11 0.08444 Y11 0.10830 0.38467 Z11 -0.06204 -0.15635 0.14673 X12 -0.00126 0.00381 0.01115 0.06412 Y12 -0.00320 0.00876 0.03485 -0.00460 0.07229 Z12 -0.00153 -0.00917 -0.00533 -0.07579 0.02640 X13 -0.00566 0.00073 -0.00336 0.00831 0.00076 Y13 -0.00085 0.00241 0.00042 0.00338 -0.00544 Z13 -0.00273 0.00069 0.00063 0.00441 -0.00158 X14 -0.00218 0.00420 0.00086 -0.01929 0.00094 Y14 -0.00203 -0.00429 -0.00449 -0.00936 0.00192 Z14 0.00625 -0.00300 0.00006 -0.00168 0.00038 X15 0.00084 -0.00045 0.00001 0.00060 0.00035 Y15 0.00025 -0.00092 -0.00085 0.00020 0.00035 Z15 0.00014 0.00076 0.00099 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00043 0.00040 -0.00046 0.00006 -0.00002 Z16 0.00064 -0.00035 0.00036 -0.00020 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48628 X13 0.00205 0.09496 Y13 -0.00070 -0.00008 0.07846 Z13 0.00082 -0.15878 0.00158 0.43236 X14 -0.00323 0.00066 -0.01211 0.00266 0.11570 Y14 -0.00168 0.00155 0.00329 -0.00803 -0.10709 Z14 0.00152 0.01102 0.03924 -0.00605 -0.18910 X15 0.00062 -0.00434 0.00097 -0.00224 -0.08146 Y15 0.00036 -0.00067 0.00248 -0.00084 0.10892 Z15 0.00033 -0.00279 -0.00038 0.00075 0.06716 X16 -0.00009 0.00643 -0.00374 0.00369 -0.03459 Y16 0.00006 -0.00080 -0.00542 0.00157 -0.00087 Z16 -0.00012 0.00133 0.00068 0.00064 0.06552 Y14 Z14 X15 Y15 Z15 Y14 0.94010 Z14 -0.02183 0.88665 X15 0.12789 0.06578 0.09245 Y15 -0.37070 -0.14581 -0.11536 0.38015 Z15 -0.14152 -0.15413 -0.06423 0.15294 0.14454 X16 0.01426 0.04878 -0.00110 -0.00392 0.01280 Y16 -0.08230 0.02011 0.00121 0.00865 -0.03541 Z16 0.02403 -0.48109 -0.00228 0.00891 -0.00541 X16 Y16 Z16 X16 0.06107 Y16 0.00368 0.07205 Z16 -0.05912 -0.02529 0.49000 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 54.32650 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82433 0.00231 0.01780 -0.01785 -0.00005 1.82428 Y1 2.28023 -0.00149 -0.00279 0.00355 0.00076 2.28099 Z1 0.48121 -0.00030 0.00363 -0.00305 0.00058 0.48179 X2 2.67044 -0.00029 -0.00260 0.00220 -0.00040 2.67003 Y2 -0.01552 0.00072 0.00283 -0.00368 -0.00085 -0.01637 Z2 -0.52502 0.00081 0.00031 -0.00068 -0.00037 -0.52539 X3 2.47606 0.00124 -0.00899 0.00595 -0.00304 2.47302 Y3 4.01241 0.00311 -0.00501 -0.00095 -0.00596 4.00645 Z3 -0.37239 -0.00157 -0.00168 0.00399 0.00231 -0.37009 X4 1.57911 -0.00061 -0.01049 0.01077 0.00028 1.57939 Y4 2.41463 0.00021 -0.00243 0.00186 -0.00057 2.41406 Z4 2.49741 0.00411 -0.00926 0.00127 -0.00799 2.48941 X5 3.41055 0.00098 -0.00254 0.00077 -0.00177 3.40878 Y5 -0.01144 0.00010 0.00116 -0.00155 -0.00039 -0.01183 Z5 -2.42179 -0.00269 0.00673 -0.00148 0.00525 -2.41654 X6 1.85787 -0.00129 0.00393 0.00068 0.00461 1.86248 Y6 -2.27980 0.00071 -0.00014 0.00024 0.00010 -2.27969 Z6 0.48642 -0.00073 0.00184 -0.00061 0.00122 0.48764 X7 2.44759 0.00117 -0.00750 0.00404 -0.00347 2.44412 Y7 -4.02752 -0.00294 0.00616 -0.00059 0.00556 -4.02195 Z7 -0.37746 -0.00148 -0.00041 0.00233 0.00192 -0.37555 X8 1.53849 -0.00022 -0.00297 0.00074 -0.00223 1.53626 Y8 -2.41720 -0.00031 0.00099 0.00013 0.00112 -2.41607 Z8 2.49052 0.00399 -0.00807 -0.00029 -0.00836 2.48216 X9 -1.86926 0.00130 -0.00390 -0.00070 -0.00460 -1.87386 Y9 -2.27077 0.00071 -0.00012 0.00025 0.00012 -2.27065 Z9 -0.48646 0.00073 -0.00183 0.00060 -0.00123 -0.48768 X10 -2.67040 0.00030 0.00261 -0.00221 0.00040 -2.67001 Y10 -0.00260 0.00072 0.00280 -0.00366 -0.00085 -0.00345 Z10 0.52521 -0.00081 -0.00031 0.00068 0.00037 0.52558 X11 -2.46864 -0.00119 0.00730 -0.00385 0.00345 -2.46519 Y11 -4.01528 -0.00294 0.00620 -0.00063 0.00557 -4.00970 Z11 0.37723 0.00148 0.00040 -0.00232 -0.00192 0.37531 X12 -1.55146 0.00022 0.00281 -0.00061 0.00220 -1.54926 Y12 -2.40937 -0.00031 0.00104 0.00008 0.00113 -2.40824 Z12 -2.49066 -0.00401 0.00809 0.00031 0.00841 -2.48225 X13 -3.41013 -0.00098 0.00263 -0.00084 0.00179 -3.40834 Y13 0.00478 0.00011 0.00102 -0.00145 -0.00043 0.00436 Z13 2.42210 0.00270 -0.00671 0.00146 -0.00525 2.41685 X14 -1.81280 -0.00232 -0.01781 0.01786 0.00005 -1.81275 Y14 2.28879 -0.00148 -0.00271 0.00347 0.00076 2.28955 Z14 -0.48119 0.00029 -0.00363 0.00305 -0.00058 -0.48177 X15 -2.45672 -0.00123 0.00885 -0.00586 0.00299 -2.45373 Y15 4.02439 0.00311 -0.00507 -0.00091 -0.00598 4.01840 Z15 0.37143 0.00156 0.00164 -0.00395 -0.00231 0.36911 X16 -1.56587 0.00061 0.01068 -0.01091 -0.00024 -1.56611 Y16 2.42111 0.00020 -0.00254 0.00196 -0.00058 2.42054 Z16 -2.49737 -0.00409 0.00926 -0.00130 0.00796 -2.48941 Item Value Threshold Pt 2 Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.008405 0.001800 NO RMS Displacement 0.003493 0.001200 NO Predicted change in energy=-1.348521D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.965369 1.207046 0.254952 2 2 C 0 1.412921 -0.008664 -0.278027 3 3 H 0 1.308663 2.120122 -0.195841 4 4 H 0 0.835777 1.277467 1.317341 5 5 H 0 1.803850 -0.006261 -1.278778 6 6 C 0 0.985583 -1.206361 0.258048 7 7 H 0 1.293372 -2.128324 -0.198731 8 8 H 0 0.812953 -1.278531 1.313501 9 9 C 0 -0.991605 -1.201577 -0.258071 10 10 C 0 -1.412906 -0.001826 0.278126 11 11 H 0 -1.304523 -2.121844 0.198604 12 12 H 0 -0.819833 -1.274387 -1.313550 13 13 H 0 -1.803616 0.002305 1.278941 14 14 C 0 -0.959264 1.211580 -0.254943 15 15 H 0 -1.298459 2.126447 0.195327 16 16 H 0 -0.828748 1.280892 -1.317339 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965369 1.207046 0.254952 2 6 0 1.412921 -0.008664 -0.278027 3 1 0 1.308663 2.120122 -0.195841 4 1 0 0.835777 1.277467 1.317341 5 1 0 1.803850 -0.006261 -1.278778 6 6 0 0.985583 -1.206361 0.258048 7 1 0 1.293372 -2.128324 -0.198731 8 1 0 0.812953 -1.278531 1.313501 9 6 0 -0.991605 -1.201577 -0.258071 10 6 0 -1.412906 -0.001826 0.278126 11 1 0 -1.304523 -2.121844 0.198604 12 1 0 -0.819833 -1.274387 -1.313550 13 1 0 -1.803616 0.002305 1.278941 14 6 0 -0.959264 1.211580 -0.254943 15 1 0 -1.298459 2.126447 0.195327 16 1 0 -0.828748 1.280892 -1.317339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400829 0.000000 3 H 1.074604 2.132922 0.000000 4 H 1.072578 2.128950 1.795385 0.000000 5 H 2.127791 1.074400 2.437102 3.053680 0.000000 6 C 2.413494 1.380026 3.372816 2.704431 2.114625 7 H 3.382028 2.124509 4.248475 3.755967 2.435209 8 H 2.705892 2.122612 3.751624 2.556103 3.052943 9 C 3.145537 2.684247 4.040890 3.459322 3.207053 10 C 2.667977 2.880043 3.483425 2.788034 3.573722 11 H 4.029528 3.475228 4.997860 4.169865 4.039843 12 H 3.435790 2.767589 4.159623 4.021765 2.914287 13 H 3.188609 3.573566 4.043070 2.931537 4.422195 14 C 1.991036 2.667731 2.443857 2.387172 3.188444 15 H 2.444129 3.483438 2.636311 2.556295 4.042988 16 H 2.386715 2.787150 2.555502 3.116440 2.930669 6 7 8 9 10 6 C 0.000000 7 H 1.073964 0.000000 8 H 1.071909 1.799944 0.000000 9 C 2.043446 2.466476 2.394199 0.000000 10 C 2.684037 3.474670 2.767025 1.380002 0.000000 11 H 2.467028 2.628113 2.537297 1.073947 2.124277 12 H 2.394593 2.537256 3.093122 1.071840 2.122400 13 H 3.206668 4.039112 2.913446 2.114497 1.074384 14 C 3.145159 4.028956 3.435320 2.413375 1.400823 15 H 4.040840 4.997595 4.159597 3.372755 2.132955 16 H 3.458333 4.168625 4.020839 2.703927 2.128877 11 12 13 14 15 11 H 0.000000 12 H 1.799922 0.000000 13 H 2.434796 3.052667 0.000000 14 C 3.381808 2.705572 2.127928 0.000000 15 H 4.248297 3.751195 2.437496 1.074606 0.000000 16 H 3.755404 2.555297 3.053821 1.072625 1.795480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965333 -1.207049 0.255169 2 6 0 -1.412983 0.008670 -0.277706 3 1 0 -1.308746 -2.120118 -0.195547 4 1 0 -0.835501 -1.277474 1.317529 5 1 0 -1.804139 0.006276 -1.278369 6 6 0 -0.985502 1.206359 0.258274 7 1 0 -1.293378 2.128328 -0.198435 8 1 0 -0.812632 1.278524 1.313687 9 6 0 0.991569 1.201539 -0.258294 10 6 0 1.412970 0.001779 0.277806 11 1 0 1.304607 2.121800 0.198311 12 1 0 0.819559 1.274353 -1.313734 13 1 0 1.803906 -0.002360 1.278533 14 6 0 0.959184 -1.211617 -0.255162 15 1 0 1.298464 -2.126491 0.195030 16 1 0 0.828426 -1.280925 -1.317529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907291 4.0378730 2.4725616 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8309735585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000186 -0.000010 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.070339929 A.U. after 10 cycles Convg = 0.1571D-08 -V/T = 2.0065 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.72D+01 2.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.78D-01 2.30D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.35D-03 1.09D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.60D-06 7.56D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.09D-09 2.00D-05. 29 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 9.75D-12 9.56D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.08D-14 2.70D-08. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 38.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047013353 -0.000298707 -0.014957964 2 6 0.005976872 -0.006068707 0.004726789 3 1 0.004801390 0.007473587 -0.002627687 4 1 0.001639981 0.001098574 0.010726345 5 1 0.002667364 -0.000175013 -0.007072991 6 6 -0.017702087 0.006409234 -0.010959587 7 1 0.004229560 -0.007540399 -0.002839643 8 1 0.000009677 -0.000831680 0.010124034 9 6 0.017657421 0.006365391 0.010993797 10 6 -0.005978432 -0.006001595 -0.004731586 11 1 -0.004209872 -0.007555830 0.002846501 12 1 0.000038351 -0.000855771 -0.010184213 13 1 -0.002694659 -0.000126204 0.007079060 14 6 0.047001363 -0.000510631 0.014927120 15 1 -0.004734532 0.007501588 0.002631010 16 1 -0.001689044 0.001116161 -0.010680985 ------------------------------------------------------------------- Cartesian Forces: Max 0.047013353 RMS 0.011989183 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.047013( 1) -0.000299( 17) -0.014958( 33) 2 C 0.005977( 2) -0.006069( 18) 0.004727( 34) 3 H 0.004801( 3) 0.007474( 19) -0.002628( 35) 4 H 0.001640( 4) 0.001099( 20) 0.010726( 36) 5 H 0.002667( 5) -0.000175( 21) -0.007073( 37) 6 C -0.017702( 6) 0.006409( 22) -0.010960( 38) 7 H 0.004230( 7) -0.007540( 23) -0.002840( 39) 8 H 0.000010( 8) -0.000832( 24) 0.010124( 40) 9 C 0.017657( 9) 0.006365( 25) 0.010994( 41) 10 C -0.005978( 10) -0.006002( 26) -0.004732( 42) 11 H -0.004210( 11) -0.007556( 27) 0.002847( 43) 12 H 0.000038( 12) -0.000856( 28) -0.010184( 44) 13 H -0.002695( 13) -0.000126( 29) 0.007079( 45) 14 C 0.047001( 14) -0.000511( 30) 0.014927( 46) 15 H -0.004735( 15) 0.007502( 31) 0.002631( 47) 16 H -0.001689( 16) 0.001116( 32) -0.010681( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.047013353 RMS 0.011989183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11534 Y1 0.11386 0.94304 Z1 -0.19195 0.01863 0.89933 X2 -0.10200 0.10196 0.07494 0.37665 Y2 -0.06568 -0.34201 -0.12149 0.00308 0.85080 Z2 0.06390 -0.14049 -0.21074 -0.30454 -0.01908 X3 -0.08217 -0.13194 0.06812 0.00844 0.03130 Y3 -0.11305 -0.37587 0.14978 -0.01722 -0.01906 Z3 0.06940 0.14530 -0.15530 -0.00795 -0.01208 X4 -0.03315 -0.01441 0.05012 -0.00344 0.02210 Y4 0.00073 -0.08088 -0.02127 0.00376 0.00399 Z4 0.06690 -0.02508 -0.49234 -0.00238 0.00799 X5 0.00079 -0.00163 0.01076 -0.10171 0.00078 Y5 0.01218 0.00322 -0.03946 0.00026 -0.07881 Z5 0.00274 0.00803 -0.00600 0.15657 0.00116 X6 0.14236 -0.07390 -0.01782 -0.10017 0.06365 Y6 0.06915 -0.09020 0.00876 -0.10633 -0.38495 Z6 -0.01794 -0.00869 0.01985 0.08099 0.14017 X7 -0.00204 0.00207 0.00633 0.00842 -0.03066 Y7 -0.00420 -0.00430 0.00295 0.01665 -0.01826 Z7 0.00094 0.00450 0.00006 -0.00707 0.01300 X8 -0.01934 0.00949 -0.00173 -0.00389 -0.02343 Y8 -0.00079 0.00189 -0.00040 -0.00566 0.00511 Z8 -0.00332 0.00177 0.00153 -0.00264 -0.00967 X9 -0.13453 0.07799 0.00965 -0.03490 -0.18783 Y9 0.07578 -0.04585 -0.00318 0.00324 0.07680 Z9 0.00984 -0.00304 -0.00021 0.00646 0.00533 X10 -0.03444 -0.00084 0.00788 -0.01613 0.00013 Y10 -0.18574 0.07779 0.00547 -0.00090 -0.17019 Z10 0.00745 -0.01044 0.00304 0.00098 -0.00046 X11 0.00741 -0.00465 -0.00048 -0.00065 0.00869 Y11 0.00010 0.00194 -0.00035 -0.00083 -0.00044 Z11 0.00349 -0.00224 0.00004 -0.00053 0.00379 X12 0.01267 -0.00877 -0.00001 0.00151 0.01764 Y12 0.00005 0.00066 0.00008 -0.00203 0.00048 Z12 0.00328 -0.00074 -0.00042 0.00078 0.00525 X13 -0.00019 -0.00035 -0.00002 0.00071 -0.00026 Y13 0.00093 0.00014 -0.00022 0.00006 0.00013 Z13 -0.00092 0.00193 0.00037 -0.00323 0.00000 X14 0.17391 -0.09882 0.00031 -0.03353 0.18630 Y14 0.09755 -0.09033 0.00036 0.00139 0.07689 Z14 0.00032 -0.00037 -0.05808 0.00784 -0.00549 X15 -0.01989 0.01917 0.00672 -0.00145 -0.00877 Y15 -0.00183 0.00156 -0.00009 0.00070 -0.00076 Z15 -0.00852 0.00812 0.00251 -0.00087 -0.00406 X16 -0.02471 0.01076 -0.02282 0.00214 -0.01702 Y16 0.00095 -0.00079 0.00042 0.00186 0.00029 Z16 -0.00560 0.00281 -0.00365 0.00066 -0.00434 Z2 X3 Y3 Z3 X4 Z2 0.83980 X3 -0.00890 0.09317 Y3 0.01820 0.11944 0.38525 Z3 0.01093 -0.06655 -0.15684 0.14565 X4 0.02070 -0.00105 0.00403 0.01309 0.05945 Y4 -0.03869 -0.00113 0.00874 0.03567 -0.00375 Z4 -0.00348 -0.00237 -0.00903 -0.00541 -0.06047 X5 0.14207 -0.00433 0.00070 -0.00279 0.00643 Y5 0.00046 -0.00096 0.00251 0.00041 0.00370 Z5 -0.43002 -0.00224 0.00085 0.00076 0.00367 X6 0.07005 -0.00447 0.00409 -0.00012 -0.01778 Y6 0.15887 -0.00164 -0.00429 -0.00468 -0.00918 Z6 -0.22640 0.00574 -0.00333 -0.00018 -0.00105 X7 -0.00795 0.00085 -0.00025 0.00014 0.00039 Y7 -0.01858 0.00044 -0.00092 -0.00076 0.00011 Z7 0.01177 0.00000 0.00085 0.00099 0.00020 X8 0.01992 0.00060 -0.00020 0.00029 0.00210 Y8 0.03813 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00287 0.00062 -0.00037 0.00033 -0.00008 X9 0.00817 0.00758 -0.00007 0.00363 0.01222 Y9 -0.00928 -0.00500 0.00200 -0.00233 -0.00813 Z9 0.00223 -0.00029 -0.00028 0.00009 -0.00009 X10 0.00099 -0.00141 -0.00070 -0.00085 0.00222 Y10 0.00045 0.00877 -0.00080 0.00405 0.01703 Z10 0.00558 -0.00257 0.00047 -0.00116 -0.00340 X11 -0.00205 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00021 0.00017 0.00009 Z11 -0.00102 -0.00027 0.00018 -0.00018 -0.00052 X12 -0.00405 -0.00111 0.00015 -0.00057 -0.00124 Y12 -0.00145 0.00011 -0.00012 0.00004 0.00004 Z12 0.00105 0.00007 -0.00017 0.00007 -0.00014 X13 0.00017 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00005 -0.00007 -0.00026 Z13 0.00017 0.00035 -0.00019 0.00016 0.00026 X14 0.00750 -0.01998 0.00193 -0.00854 -0.02477 Y14 0.01041 -0.01907 0.00164 -0.00807 -0.01066 Z14 0.00303 0.00673 0.00006 0.00251 -0.02281 X15 -0.00257 0.00182 0.00018 0.00051 0.00250 Y15 -0.00046 -0.00019 0.00052 -0.00006 -0.00058 Z15 -0.00116 0.00051 0.00006 -0.00001 0.00048 X16 -0.00340 0.00250 0.00057 0.00048 -0.00302 Y16 0.00130 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00112 0.00105 -0.00022 0.00074 0.00004 Y4 Z4 X5 Y5 Z5 Y4 0.07064 Z4 0.02637 0.50112 X5 0.00075 0.00133 0.09512 Y5 -0.00548 -0.00066 0.00003 0.07754 Z5 -0.00159 0.00063 -0.16184 -0.00097 0.43852 X6 0.00130 -0.00251 0.00029 -0.01269 0.00304 Y6 0.00199 -0.00107 0.00106 0.00340 -0.00842 Z6 0.00049 0.00159 0.01109 0.03988 -0.00585 X7 0.00044 0.00065 -0.00578 0.00090 -0.00279 Y7 0.00040 0.00035 -0.00069 0.00243 -0.00065 Z7 0.00047 0.00036 -0.00342 -0.00042 0.00063 X8 -0.00008 -0.00020 0.00847 -0.00343 0.00448 Y8 -0.00002 0.00001 -0.00084 -0.00546 0.00156 Z8 -0.00007 -0.00013 0.00216 0.00067 0.00083 X9 -0.00014 0.00287 0.00039 0.00092 -0.00079 Y9 0.00083 -0.00047 -0.00080 0.00022 0.00191 Z9 0.00008 -0.00036 0.00005 -0.00018 0.00040 X10 -0.00186 0.00068 0.00071 -0.00006 -0.00323 Y10 0.00022 0.00433 0.00027 0.00013 0.00003 Z10 -0.00128 0.00112 0.00017 0.00004 0.00017 X11 0.00012 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00017 0.00013 0.00002 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00015 X12 0.00005 -0.00010 0.00016 -0.00019 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00007 -0.00023 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00022 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00022 -0.00001 -0.00044 X14 -0.00084 -0.00559 -0.00021 -0.00093 -0.00094 Y14 -0.00074 -0.00278 0.00035 0.00014 -0.00193 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00105 -0.00002 -0.00008 0.00035 Y15 0.00020 0.00022 -0.00013 0.00005 0.00019 Z15 0.00035 0.00074 0.00006 0.00007 0.00016 X16 0.00014 0.00004 0.00014 0.00026 0.00026 Y16 0.00021 0.00009 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00009 0.00007 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10109 Y6 -0.09268 0.97879 Z6 -0.21007 -0.03352 0.90007 X7 -0.07268 0.12058 0.06332 0.08186 Y7 0.10147 -0.38356 -0.15384 -0.10823 0.39263 Z7 0.06562 -0.14979 -0.15803 -0.06228 0.16113 X8 -0.03530 0.01336 0.06903 -0.00125 -0.00380 Y8 -0.00317 -0.08202 0.02126 0.00346 0.00886 Z8 0.08631 0.02620 -0.48837 -0.00142 0.00933 X9 0.18161 0.09676 -0.00326 -0.01867 -0.00101 Y9 -0.09796 -0.07289 -0.00033 0.01569 0.00082 Z9 -0.00327 0.00035 -0.04347 0.00495 -0.00031 X10 -0.03399 -0.00270 0.00643 -0.00069 0.00083 Y10 0.18838 0.07592 -0.00535 -0.00870 -0.00040 Z10 0.00822 0.00924 0.00223 -0.00205 -0.00024 X11 -0.01870 -0.01558 0.00496 0.00144 -0.00027 Y11 0.00112 0.00090 0.00028 0.00027 0.00048 Z11 -0.00780 -0.00668 0.00186 0.00042 -0.00005 X12 -0.02722 -0.01127 -0.01874 0.00216 -0.00062 Y12 -0.00126 -0.00095 -0.00040 0.00031 0.00020 Z12 -0.00702 -0.00326 -0.00322 0.00103 0.00015 X13 0.00038 0.00079 0.00005 -0.00006 -0.00013 Y13 -0.00093 0.00022 0.00018 -0.00010 0.00002 Z13 -0.00081 -0.00191 0.00040 0.00031 0.00017 X14 -0.13528 -0.07537 0.00985 0.00744 -0.00013 Y14 -0.07756 -0.04513 0.00299 0.00463 0.00191 Z14 0.00965 0.00312 -0.00021 -0.00048 0.00036 X15 0.00761 0.00498 -0.00029 -0.00042 -0.00034 Y15 0.00005 0.00198 0.00028 -0.00029 -0.00021 Z15 0.00365 0.00231 0.00009 -0.00023 -0.00017 X16 0.01224 0.00807 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00046 -0.00036 0.00004 0.00017 Z7 X8 Y8 Z8 X9 Z7 0.14791 X8 0.01088 0.06336 Y8 -0.03515 0.00490 0.07089 Z8 -0.00531 -0.07991 -0.02670 0.49611 X9 -0.00778 -0.02717 0.00140 -0.00702 0.10207 Y9 0.00672 0.01141 -0.00101 0.00330 0.09722 Z9 0.00186 -0.01875 0.00049 -0.00323 -0.20979 X10 -0.00055 0.00143 0.00203 0.00075 -0.09995 Y10 -0.00379 -0.01764 0.00056 -0.00526 -0.06512 Z10 -0.00102 -0.00405 0.00147 0.00105 0.06925 X11 0.00042 0.00216 -0.00032 0.00103 -0.07394 Y11 0.00005 0.00061 0.00020 -0.00015 -0.10318 Z11 -0.00002 0.00028 -0.00041 0.00070 0.06642 X12 0.00029 -0.00168 -0.00009 0.00022 -0.03528 Y12 0.00040 0.00010 0.00015 -0.00009 0.00288 Z12 0.00070 0.00023 0.00008 0.00012 0.08603 X13 0.00005 0.00016 -0.00030 0.00006 0.00036 Y13 0.00003 0.00019 0.00005 0.00007 0.01270 Z13 0.00015 0.00022 0.00010 -0.00016 0.00309 X14 0.00350 0.01272 -0.00011 0.00329 0.14241 Y14 0.00223 0.00871 0.00061 0.00073 0.07277 Z14 0.00004 -0.00001 -0.00008 -0.00042 -0.01785 X15 -0.00028 -0.00111 -0.00011 0.00007 -0.00449 Y15 -0.00017 -0.00015 -0.00012 0.00017 -0.00410 Z15 -0.00018 -0.00057 -0.00004 0.00007 -0.00010 X16 -0.00052 -0.00124 -0.00003 -0.00014 -0.01773 Y16 -0.00005 -0.00005 -0.00005 0.00007 -0.00121 Z16 0.00008 -0.00011 0.00006 -0.00023 -0.00252 Y9 Z9 X10 Y10 Z10 Y9 0.97784 Z9 0.03459 0.90037 X10 0.10492 0.08029 0.37658 Y10 -0.38525 -0.14064 -0.00069 0.85088 Z10 -0.15928 -0.22645 -0.30442 0.02058 0.83999 X11 -0.12233 0.06416 0.00849 0.03053 -0.00785 Y11 -0.38238 0.15348 -0.01680 -0.01836 0.01862 Z11 0.14943 -0.15801 -0.00713 -0.01298 0.01178 X12 -0.01363 0.06873 -0.00374 0.02349 0.01975 Y12 -0.08192 -0.02153 0.00570 0.00496 -0.03825 Z12 -0.02657 -0.48861 -0.00259 0.00968 -0.00289 X13 -0.00105 0.01090 -0.10166 -0.00067 0.14201 Y13 0.00335 -0.03994 -0.00017 -0.07881 -0.00108 Z13 0.00841 -0.00586 0.15652 -0.00186 -0.43012 X14 -0.07026 -0.01790 -0.10222 0.06449 0.06462 Y14 -0.09022 0.00878 -0.10314 -0.34178 0.14017 Z14 -0.00869 0.01985 0.07556 0.12119 -0.21076 X15 0.00164 0.00576 0.00837 -0.03146 -0.00898 Y15 -0.00428 0.00330 0.01710 -0.01899 -0.01815 Z15 0.00468 -0.00018 -0.00790 0.01210 0.01093 X16 0.00927 -0.00106 -0.00358 -0.02203 0.02089 Y16 0.00195 -0.00048 -0.00374 0.00412 0.03859 Z16 0.00108 0.00159 -0.00242 -0.00799 -0.00349 X11 Y11 Z11 X12 Y12 X11 0.08305 Y11 0.10994 0.39150 Z11 -0.06316 -0.16077 0.14788 X12 -0.00124 0.00385 0.01107 0.06321 Y12 -0.00340 0.00885 0.03510 -0.00483 0.07091 Z12 -0.00147 -0.00932 -0.00531 -0.07963 0.02704 X13 -0.00578 0.00073 -0.00342 0.00849 0.00077 Y13 -0.00086 0.00244 0.00044 0.00336 -0.00548 Z13 -0.00279 0.00066 0.00063 0.00447 -0.00158 X14 -0.00202 0.00419 0.00092 -0.01939 0.00091 Y14 -0.00207 -0.00431 -0.00450 -0.00939 0.00194 Z14 0.00631 -0.00299 0.00006 -0.00173 0.00040 X15 0.00085 -0.00045 0.00000 0.00061 0.00035 Y15 0.00024 -0.00092 -0.00085 0.00020 0.00035 Z15 0.00014 0.00076 0.00100 0.00029 0.00040 X16 0.00039 -0.00011 0.00019 0.00210 0.00000 Y16 -0.00044 0.00041 -0.00047 0.00006 -0.00002 Z16 0.00064 -0.00036 0.00036 -0.00020 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.49636 X13 0.00215 0.09507 Y13 -0.00069 -0.00009 0.07752 Z13 0.00083 -0.16180 0.00171 0.43862 X14 -0.00331 0.00071 -0.01217 0.00269 0.11444 Y14 -0.00175 0.00163 0.00329 -0.00805 -0.10997 Z14 0.00153 0.01096 0.03940 -0.00600 -0.19232 X15 0.00062 -0.00432 0.00099 -0.00224 -0.08106 Y15 0.00037 -0.00067 0.00251 -0.00083 0.11174 Z15 0.00033 -0.00279 -0.00040 0.00076 0.06870 X16 -0.00008 0.00641 -0.00375 0.00368 -0.03318 Y16 0.00007 -0.00081 -0.00546 0.00157 -0.00094 Z16 -0.00012 0.00134 0.00066 0.00063 0.06724 Y14 Z14 X15 Y15 Z15 Y14 0.94417 Z14 -0.01768 0.89899 X15 0.13065 0.06739 0.09209 Y15 -0.37714 -0.14996 -0.11815 0.38650 Z15 -0.14547 -0.15511 -0.06579 0.15701 0.14545 X16 0.01417 0.05045 -0.00107 -0.00398 0.01291 Y16 -0.08094 0.02082 0.00119 0.00874 -0.03573 Z16 0.02457 -0.49217 -0.00232 0.00903 -0.00540 X16 Y16 Z16 X16 0.05960 Y16 0.00379 0.07061 Z16 -0.06080 -0.02587 0.50096 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.05914 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82428 -0.00686 0.00157 -0.00033 0.00123 1.82552 Y1 2.28099 -0.00170 -0.00138 0.00012 -0.00126 2.27972 Z1 0.48179 -0.00338 -0.00057 0.00001 -0.00056 0.48123 X2 2.67003 0.00102 0.00038 0.00000 0.00038 2.67041 Y2 -0.01637 -0.00011 0.00151 -0.00025 0.00126 -0.01512 Z2 -0.52539 0.00177 0.00059 -0.00002 0.00057 -0.52482 X3 2.47302 0.00446 0.00383 0.00051 0.00434 2.47735 Y3 4.00645 0.00820 0.00859 0.00036 0.00895 4.01540 Z3 -0.37009 -0.00331 -0.00363 -0.00015 -0.00378 -0.37387 X4 1.57939 0.00044 -0.00130 0.00041 -0.00089 1.57850 Y4 2.41406 0.00096 0.00065 0.00009 0.00074 2.41480 Z4 2.48941 0.01143 0.01130 0.00062 0.01191 2.50133 X5 3.40878 0.00276 0.00246 0.00017 0.00263 3.41141 Y5 -0.01183 0.00003 0.00068 -0.00011 0.00057 -0.01126 Z5 -2.41654 -0.00745 -0.00736 -0.00046 -0.00782 -2.42436 X6 1.86248 -0.00683 -0.00657 0.00111 -0.00546 1.85702 Y6 -2.27969 0.00177 -0.00016 0.00013 -0.00003 -2.27972 Z6 0.48764 -0.00335 -0.00168 0.00023 -0.00146 0.48618 X7 2.44412 0.00412 0.00458 0.00020 0.00479 2.44891 Y7 -4.02195 -0.00806 -0.00789 -0.00043 -0.00832 -4.03027 Z7 -0.37555 -0.00331 -0.00295 -0.00030 -0.00324 -0.37879 X8 1.53626 0.00012 0.00308 -0.00054 0.00254 1.53880 Y8 -2.41607 -0.00096 -0.00160 0.00010 -0.00150 -2.41757 Z8 2.48216 0.01102 0.01195 0.00034 0.01229 2.49444 X9 -1.87386 0.00682 0.00656 -0.00111 0.00545 -1.86841 Y9 -2.27065 0.00175 -0.00019 0.00014 -0.00005 -2.27070 Z9 -0.48768 0.00336 0.00169 -0.00023 0.00146 -0.48622 X10 -2.67001 -0.00101 -0.00038 0.00000 -0.00037 -2.67038 Y10 -0.00345 -0.00010 0.00151 -0.00025 0.00126 -0.00219 Z10 0.52558 -0.00177 -0.00059 0.00002 -0.00057 0.52501 X11 -2.46519 -0.00412 -0.00457 -0.00021 -0.00478 -2.46997 Y11 -4.00970 -0.00807 -0.00790 -0.00043 -0.00833 -4.01804 Z11 0.37531 0.00332 0.00295 0.00030 0.00325 0.37856 X12 -1.54926 -0.00008 -0.00304 0.00054 -0.00250 -1.55176 Y12 -2.40824 -0.00098 -0.00161 0.00010 -0.00151 -2.40975 Z12 -2.48225 -0.01109 -0.01201 -0.00035 -0.01235 -2.49460 X13 -3.40834 -0.00279 -0.00248 -0.00017 -0.00266 -3.41100 Y13 0.00436 0.00007 0.00073 -0.00011 0.00062 0.00497 Z13 2.41685 0.00746 0.00737 0.00046 0.00783 2.42468 X14 -1.81275 0.00685 -0.00157 0.00033 -0.00124 -1.81399 Y14 2.28955 -0.00173 -0.00137 0.00012 -0.00126 2.28830 Z14 -0.48177 0.00337 0.00057 -0.00001 0.00056 -0.48122 X15 -2.45373 -0.00440 -0.00376 -0.00051 -0.00427 -2.45800 Y15 4.01840 0.00823 0.00861 0.00036 0.00897 4.02738 Z15 0.36911 0.00331 0.00364 0.00015 0.00379 0.37290 X16 -1.56611 -0.00047 0.00125 -0.00041 0.00084 -1.56526 Y16 2.42054 0.00096 0.00066 0.00009 0.00074 2.42128 Z16 -2.48941 -0.01138 -0.01125 -0.00061 -0.01186 -2.50127 Item Value Threshold Pt 2 Converged? Maximum Force 0.011428 0.000450 NO RMS Force 0.005144 0.000300 NO Maximum Displacement 0.012352 0.001800 NO RMS Displacement 0.005103 0.001200 NO Predicted change in energy=-3.011120D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966021 1.206378 0.254657 2 2 C 0 1.413122 -0.008000 -0.277724 3 3 H 0 1.310960 2.124857 -0.197843 4 4 H 0 0.835307 1.277859 1.323646 5 5 H 0 1.805243 -0.005958 -1.282918 6 6 C 0 0.982694 -1.206375 0.257277 7 7 H 0 1.295905 -2.132728 -0.200448 8 8 H 0 0.814296 -1.279324 1.320003 9 9 C 0 -0.988719 -1.201603 -0.257298 10 10 C 0 -1.413103 -0.001159 0.277823 11 11 H 0 -1.307052 -2.126254 0.200325 12 12 H 0 -0.821156 -1.275184 -1.320086 13 13 H 0 -1.805021 0.002631 1.283085 14 14 C 0 -0.959920 1.210915 -0.254649 15 15 H 0 -1.300718 2.131195 0.197330 16 16 H 0 -0.828302 1.281285 -1.323616 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966021 1.206378 0.254657 2 6 0 1.413122 -0.008000 -0.277724 3 1 0 1.310960 2.124857 -0.197843 4 1 0 0.835307 1.277859 1.323646 5 1 0 1.805243 -0.005958 -1.282918 6 6 0 0.982694 -1.206375 0.257277 7 1 0 1.295905 -2.132728 -0.200448 8 1 0 0.814296 -1.279324 1.320003 9 6 0 -0.988719 -1.201603 -0.257298 10 6 0 -1.413103 -0.001159 0.277823 11 1 0 -1.307052 -2.126254 0.200325 12 1 0 -0.821156 -1.275184 -1.320086 13 1 0 -1.805021 0.002631 1.283085 14 6 0 -0.959920 1.210915 -0.254649 15 1 0 -1.300718 2.131195 0.197330 16 1 0 -0.828302 1.281285 -1.323616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399301 0.000000 3 H 1.080436 2.136796 0.000000 4 H 1.079321 2.133469 1.805154 0.000000 5 H 2.130302 1.078971 2.441736 3.063191 0.000000 6 C 2.412812 1.381157 3.378165 2.707450 2.118912 7 H 3.386086 2.129362 4.257612 3.763924 2.440147 8 H 2.708634 2.127813 3.760184 2.557273 3.062455 9 C 3.143482 2.682152 4.044426 3.460374 3.207442 10 C 2.668130 2.880317 3.488082 2.790158 3.576826 11 H 4.034383 3.480643 5.008439 4.176068 4.047473 12 H 3.439763 2.772052 4.167208 4.031281 2.917239 13 H 3.191449 3.576686 4.050472 2.932437 4.429272 14 C 1.992150 2.667886 2.448553 2.391305 3.191276 15 H 2.448812 3.488088 2.641413 2.561128 4.050376 16 H 2.390847 2.789288 2.560355 3.126596 2.931588 6 7 8 9 10 6 C 0.000000 7 H 1.079696 0.000000 8 H 1.078455 1.808871 0.000000 9 C 2.037468 2.467738 2.396827 0.000000 10 C 2.681941 3.480094 2.771489 1.381130 0.000000 11 H 2.468270 2.633638 2.543833 1.079692 2.129150 12 H 2.397224 2.543800 3.105606 1.078430 2.127641 13 H 3.207075 4.046773 2.916435 2.118798 1.078965 14 C 3.143105 4.033812 3.439282 2.412691 1.399295 15 H 4.044371 5.008166 4.167172 3.378102 2.136831 16 H 3.459390 4.174835 4.030331 2.706936 2.133369 11 12 13 14 15 11 H 0.000000 12 H 1.808885 0.000000 13 H 2.439773 3.062238 0.000000 14 C 3.385882 2.708340 2.130439 0.000000 15 H 4.257455 3.759781 2.442124 1.080437 0.000000 16 H 3.763365 2.556482 3.063303 1.079336 1.805214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965903 -1.206353 0.255292 2 6 0 -1.413305 0.008047 -0.276787 3 1 0 -1.311181 -2.124814 -0.196983 4 1 0 -0.834484 -1.277844 1.324194 5 1 0 -1.806092 0.006027 -1.281721 6 6 0 -0.982470 1.206401 0.257933 7 1 0 -1.295945 2.132770 -0.199580 8 1 0 -0.813365 1.279339 1.320547 9 6 0 0.988600 1.201546 -0.257948 10 6 0 1.413288 0.001082 0.276886 11 1 0 1.307277 2.126182 0.199467 12 1 0 0.820336 1.275140 -1.320625 13 1 0 1.805872 -0.002729 1.281888 14 6 0 0.959700 -1.210970 -0.255290 15 1 0 1.300757 -2.131267 0.196459 16 1 0 0.827370 -1.281330 -1.324170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856029 4.0372136 2.4726691 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6216475905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000217 0.000012 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172507 A.U. after 10 cycles Convg = 0.1827D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.92D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.81D-06 7.66D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.39D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.02D-11 9.93D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.58D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044100848 0.004826365 -0.010497223 2 6 0.007718682 -0.005174232 0.000327907 3 1 0.002942972 0.002872217 -0.000382144 4 1 0.002228588 0.000688692 0.004424170 5 1 0.001100576 -0.000172569 -0.003073860 6 6 -0.018998185 0.000524764 -0.007219474 7 1 0.002643470 -0.003027242 -0.000593214 8 1 0.001020686 -0.000470607 0.004180762 9 6 0.018930527 0.000457862 0.007215532 10 6 -0.007722831 -0.005095727 -0.000322254 11 1 -0.002599030 -0.003040116 0.000596587 12 1 -0.000977551 -0.000485783 -0.004198817 13 1 -0.001123961 -0.000133356 0.003071217 14 6 0.044111887 0.004625961 0.010491855 15 1 -0.002898666 0.002890637 0.000389851 16 1 -0.002276315 0.000713134 -0.004410894 ------------------------------------------------------------------- Cartesian Forces: Max 0.044111887 RMS 0.010535451 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044101( 1) 0.004826( 17) -0.010497( 33) 2 C 0.007719( 2) -0.005174( 18) 0.000328( 34) 3 H 0.002943( 3) 0.002872( 19) -0.000382( 35) 4 H 0.002229( 4) 0.000689( 20) 0.004424( 36) 5 H 0.001101( 5) -0.000173( 21) -0.003074( 37) 6 C -0.018998( 6) 0.000525( 22) -0.007219( 38) 7 H 0.002643( 7) -0.003027( 23) -0.000593( 39) 8 H 0.001021( 8) -0.000471( 24) 0.004181( 40) 9 C 0.018931( 9) 0.000458( 25) 0.007216( 41) 10 C -0.007723( 10) -0.005096( 26) -0.000322( 42) 11 H -0.002599( 11) -0.003040( 27) 0.000597( 43) 12 H -0.000978( 12) -0.000486( 28) -0.004199( 44) 13 H -0.001124( 13) -0.000133( 29) 0.003071( 45) 14 C 0.044112( 14) 0.004626( 30) 0.010492( 46) 15 H -0.002899( 15) 0.002891( 31) 0.000390( 47) 16 H -0.002276( 16) 0.000713( 32) -0.004411( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044111887 RMS 0.010535451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11671 Y1 0.10923 0.93753 Z1 -0.18755 0.02490 0.88109 X2 -0.10167 0.10246 0.07522 0.37631 Y2 -0.06566 -0.34460 -0.12291 0.00289 0.85192 Z2 0.06429 -0.14181 -0.21086 -0.30015 -0.01654 X3 -0.08250 -0.12758 0.06566 0.00834 0.03115 Y3 -0.10861 -0.36643 0.14375 -0.01717 -0.01896 Z3 0.06705 0.13959 -0.15393 -0.00789 -0.01193 X4 -0.03528 -0.01449 0.04802 -0.00347 0.02217 Y4 0.00067 -0.08289 -0.02020 0.00379 0.00400 Z4 0.06473 -0.02428 -0.47587 -0.00233 0.00794 X5 0.00072 -0.00152 0.01083 -0.10140 0.00069 Y5 0.01210 0.00322 -0.03924 0.00022 -0.08022 Z5 0.00272 0.00799 -0.00609 0.15211 0.00096 X6 0.14319 -0.07399 -0.01782 -0.09997 0.06389 Y6 0.06963 -0.09041 0.00861 -0.10649 -0.38199 Z6 -0.01792 -0.00854 0.01979 0.08061 0.13918 X7 -0.00227 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00085 0.00448 0.00006 -0.00713 0.01272 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02337 Y8 -0.00085 0.00187 -0.00037 -0.00542 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00941 X9 -0.13536 0.07823 0.00968 -0.03509 -0.18866 Y9 0.07628 -0.04606 -0.00322 0.00304 0.07725 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00054 0.00785 -0.01604 0.00009 Y10 -0.18664 0.07805 0.00550 -0.00086 -0.17086 Z10 0.00757 -0.01035 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00349 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00077 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17475 -0.09923 -0.00014 -0.03368 0.18719 Y14 0.09796 -0.08951 0.00037 0.00109 0.07714 Z14 -0.00013 -0.00038 -0.05726 0.00781 -0.00552 X15 -0.01969 0.01892 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00086 -0.00402 X16 -0.02472 0.01080 -0.02248 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00283 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82897 X3 -0.00879 0.09346 Y3 0.01810 0.11506 0.37593 Z3 0.01087 -0.06416 -0.15092 0.14437 X4 0.02059 -0.00110 0.00394 0.01287 0.06166 Y4 -0.03834 -0.00119 0.00861 0.03517 -0.00363 Z4 -0.00361 -0.00230 -0.00885 -0.00542 -0.05833 X5 0.13748 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42047 -0.00224 0.00085 0.00075 0.00370 X6 0.06976 -0.00437 0.00412 -0.00007 -0.01785 Y6 0.15778 -0.00166 -0.00427 -0.00464 -0.00916 Z6 -0.22446 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03786 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00934 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00084 0.00218 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01031 -0.01882 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00662 0.00008 0.00246 -0.02247 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00294 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07276 Z4 0.02550 0.48482 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07894 Z5 -0.00159 0.00065 -0.15733 -0.00079 0.42915 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03960 -0.00596 X7 0.00042 0.00064 -0.00561 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00334 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00130 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00365 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10346 Y6 -0.09087 0.96886 Z6 -0.20310 -0.03777 0.88260 X7 -0.07426 0.11804 0.06164 0.08371 Y7 0.09882 -0.37338 -0.14739 -0.10559 0.38260 Z7 0.06391 -0.14358 -0.15630 -0.06059 0.15475 X8 -0.03671 0.01362 0.06394 -0.00128 -0.00374 Y8 -0.00277 -0.08382 0.02022 0.00319 0.00873 Z8 0.08113 0.02527 -0.47332 -0.00149 0.00911 X9 0.18202 0.09746 -0.00321 -0.01869 -0.00114 Y9 -0.09867 -0.07438 -0.00035 0.01592 0.00088 Z9 -0.00322 0.00038 -0.04455 0.00508 -0.00030 X10 -0.03418 -0.00249 0.00658 -0.00073 0.00082 Y10 0.18921 0.07637 -0.00539 -0.00869 -0.00046 Z10 0.00828 0.00930 0.00230 -0.00208 -0.00024 X11 -0.01872 -0.01581 0.00508 0.00145 -0.00026 Y11 0.00125 0.00096 0.00027 0.00026 0.00048 Z11 -0.00782 -0.00676 0.00190 0.00043 -0.00004 X12 -0.02698 -0.01125 -0.01896 0.00215 -0.00059 Y12 -0.00120 -0.00093 -0.00038 0.00030 0.00020 Z12 -0.00686 -0.00323 -0.00328 0.00102 0.00014 X13 0.00033 0.00076 0.00005 -0.00006 -0.00013 Y13 -0.00092 0.00021 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00189 0.00040 0.00031 0.00017 X14 -0.13611 -0.07586 0.00985 0.00746 -0.00008 Y14 -0.07779 -0.04533 0.00304 0.00466 0.00192 Z14 0.00968 0.00316 -0.00026 -0.00045 0.00034 X15 0.00761 0.00496 -0.00028 -0.00043 -0.00034 Y15 0.00007 0.00197 0.00028 -0.00029 -0.00020 Z15 0.00364 0.00229 0.00009 -0.00023 -0.00016 X16 0.01228 0.00810 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14632 X8 0.01096 0.06475 Y8 -0.03476 0.00460 0.07289 Z8 -0.00533 -0.07472 -0.02580 0.48135 X9 -0.00780 -0.02693 0.00134 -0.00686 0.10444 Y9 0.00680 0.01138 -0.00099 0.00327 0.09531 Z9 0.00190 -0.01897 0.00048 -0.00329 -0.20278 X10 -0.00058 0.00148 0.00203 0.00074 -0.09974 Y10 -0.00380 -0.01759 0.00053 -0.00517 -0.06533 Z10 -0.00101 -0.00402 0.00148 0.00102 0.06897 X11 0.00043 0.00215 -0.00032 0.00102 -0.07548 Y11 0.00004 0.00058 0.00020 -0.00015 -0.10045 Z11 -0.00002 0.00030 -0.00040 0.00069 0.06467 X12 0.00030 -0.00178 -0.00010 0.00018 -0.03671 Y12 0.00040 0.00010 0.00015 -0.00009 0.00249 Z12 0.00069 0.00018 0.00008 0.00013 0.08085 X13 0.00005 0.00016 -0.00030 0.00006 0.00034 Y13 0.00003 0.00020 0.00005 0.00007 0.01255 Z13 0.00016 0.00022 0.00009 -0.00016 0.00300 X14 0.00351 0.01270 -0.00008 0.00323 0.14323 Y14 0.00221 0.00866 0.00064 0.00072 0.07285 Z14 0.00004 -0.00002 -0.00008 -0.00040 -0.01785 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00440 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00412 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00005 X16 -0.00051 -0.00123 -0.00004 -0.00014 -0.01780 Y16 -0.00005 -0.00004 -0.00005 0.00006 -0.00121 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00253 Y9 Z9 X10 Y10 Z10 Y9 0.96794 Z9 0.03882 0.88277 X10 0.10509 0.07993 0.37624 Y10 -0.38230 -0.13965 -0.00049 0.85201 Z10 -0.15819 -0.22451 -0.30004 0.01802 0.82913 X11 -0.11971 0.06244 0.00837 0.03053 -0.00788 Y11 -0.37221 0.14703 -0.01680 -0.01837 0.01846 Z11 0.14321 -0.15628 -0.00720 -0.01269 0.01161 X12 -0.01389 0.06365 -0.00376 0.02342 0.01980 Y12 -0.08373 -0.02046 0.00545 0.00484 -0.03797 Z12 -0.02561 -0.47345 -0.00251 0.00941 -0.00311 X13 -0.00100 0.01097 -0.10135 -0.00059 0.13742 Y13 0.00332 -0.03966 -0.00015 -0.08022 -0.00096 Z13 0.00832 -0.00596 0.15206 -0.00165 -0.42054 X14 -0.07075 -0.01788 -0.10189 0.06445 0.06502 Y14 -0.09043 0.00863 -0.10365 -0.34437 0.14149 Z14 -0.00853 0.01978 0.07585 0.12261 -0.21088 X15 0.00166 0.00575 0.00828 -0.03131 -0.00887 Y15 -0.00425 0.00328 0.01704 -0.01889 -0.01805 Z15 0.00464 -0.00014 -0.00784 0.01194 0.01087 X16 0.00924 -0.00107 -0.00360 -0.02210 0.02078 Y16 0.00192 -0.00044 -0.00377 0.00412 0.03825 Z16 0.00108 0.00156 -0.00237 -0.00794 -0.00362 X11 Y11 Z11 X12 Y12 X11 0.08486 Y11 0.10722 0.38149 Z11 -0.06142 -0.15440 0.14629 X12 -0.00127 0.00379 0.01114 0.06463 Y12 -0.00313 0.00872 0.03470 -0.00453 0.07292 Z12 -0.00154 -0.00911 -0.00533 -0.07444 0.02611 X13 -0.00561 0.00072 -0.00334 0.00824 0.00075 Y13 -0.00084 0.00240 0.00041 0.00339 -0.00542 Z13 -0.00271 0.00069 0.00063 0.00438 -0.00158 X14 -0.00225 0.00420 0.00083 -0.01925 0.00096 Y14 -0.00204 -0.00428 -0.00449 -0.00935 0.00191 Z14 0.00622 -0.00301 0.00006 -0.00165 0.00037 X15 0.00084 -0.00044 0.00001 0.00059 0.00035 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00035 Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00002 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48148 X13 0.00202 0.09496 Y13 -0.00071 -0.00008 0.07894 Z13 0.00082 -0.15728 0.00151 0.42921 X14 -0.00322 0.00065 -0.01209 0.00266 0.11583 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10536 Z14 0.00152 0.01103 0.03918 -0.00608 -0.18794 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10734 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06638 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03528 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06505 Y14 Z14 X15 Y15 Z15 Y14 0.93862 Z14 -0.02398 0.88085 X15 0.12633 0.06496 0.09241 Y15 -0.36766 -0.14393 -0.11380 0.37714 Z15 -0.13976 -0.15376 -0.06343 0.15109 0.14418 X16 0.01426 0.04834 -0.00112 -0.00389 0.01270 Y16 -0.08294 0.01978 0.00124 0.00861 -0.03524 Z16 0.02380 -0.47580 -0.00226 0.00886 -0.00541 X16 Y16 Z16 X16 0.06178 Y16 0.00367 0.07272 Z16 -0.05865 -0.02503 0.48475 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.66442 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82552 0.00026 0.00010 0.00000 0.00010 1.82562 Y1 2.27972 -0.00008 -0.00004 0.00001 -0.00003 2.27970 Z1 0.48123 0.00002 0.00000 0.00001 0.00001 0.48125 X2 2.67041 0.00000 0.00000 0.00002 0.00001 2.67042 Y2 -0.01512 0.00006 0.00004 0.00000 0.00003 -0.01509 Z2 -0.52482 0.00003 0.00001 -0.00001 0.00000 -0.52482 X3 2.47735 0.00007 0.00004 0.00006 0.00010 2.47745 Y3 4.01540 0.00015 0.00015 0.00001 0.00015 4.01555 Z3 -0.37387 -0.00008 -0.00008 0.00001 -0.00007 -0.37394 X4 1.57850 -0.00003 -0.00006 0.00005 -0.00001 1.57849 Y4 2.41480 0.00001 0.00000 0.00001 0.00001 2.41481 Z4 2.50133 0.00020 0.00019 0.00003 0.00021 2.50154 X5 3.41141 0.00004 0.00004 0.00000 0.00004 3.41145 Y5 -0.01126 0.00001 0.00002 0.00000 0.00001 -0.01125 Z5 -2.42436 -0.00012 -0.00012 -0.00002 -0.00014 -2.42450 X6 1.85702 -0.00006 -0.00009 0.00003 -0.00006 1.85696 Y6 -2.27972 0.00002 0.00000 -0.00001 -0.00001 -2.27973 Z6 0.48618 -0.00002 -0.00002 0.00001 -0.00001 0.48618 X7 2.44891 0.00007 0.00006 0.00005 0.00011 2.44902 Y7 -4.03027 -0.00014 -0.00013 -0.00001 -0.00015 -4.03042 Z7 -0.37879 -0.00007 -0.00006 0.00000 -0.00006 -0.37885 X8 1.53880 0.00001 0.00004 0.00003 0.00007 1.53887 Y8 -2.41757 -0.00002 -0.00002 0.00000 -0.00003 -2.41760 Z8 2.49444 0.00021 0.00020 0.00004 0.00023 2.49468 X9 -1.86841 0.00006 0.00009 -0.00003 0.00006 -1.86835 Y9 -2.27070 0.00002 0.00000 -0.00001 -0.00001 -2.27071 Z9 -0.48622 0.00002 0.00002 -0.00001 0.00001 -0.48621 X10 -2.67038 0.00001 0.00000 -0.00002 -0.00001 -2.67039 Y10 -0.00219 0.00006 0.00004 0.00000 0.00003 -0.00216 Z10 0.52501 -0.00003 -0.00001 0.00001 0.00000 0.52500 X11 -2.46997 -0.00007 -0.00006 -0.00005 -0.00011 -2.47008 Y11 -4.01804 -0.00014 -0.00013 -0.00001 -0.00015 -4.01818 Z11 0.37856 0.00007 0.00006 0.00000 0.00006 0.37862 X12 -1.55176 -0.00001 -0.00004 -0.00003 -0.00007 -1.55183 Y12 -2.40975 -0.00002 -0.00002 0.00000 -0.00003 -2.40978 Z12 -2.49460 -0.00021 -0.00020 -0.00004 -0.00024 -2.49484 X13 -3.41100 -0.00004 -0.00004 0.00000 -0.00004 -3.41103 Y13 0.00497 0.00001 0.00002 0.00000 0.00001 0.00499 Z13 2.42468 0.00012 0.00012 0.00002 0.00014 2.42482 X14 -1.81399 -0.00026 -0.00010 0.00000 -0.00010 -1.81409 Y14 2.28830 -0.00008 -0.00004 0.00001 -0.00003 2.28827 Z14 -0.48122 -0.00002 0.00000 -0.00001 -0.00001 -0.48123 X15 -2.45800 -0.00007 -0.00004 -0.00005 -0.00010 -2.45810 Y15 4.02738 0.00015 0.00015 0.00001 0.00015 4.02753 Z15 0.37290 0.00008 0.00008 -0.00001 0.00007 0.37297 X16 -1.56526 0.00003 0.00006 -0.00005 0.00001 -1.56525 Y16 2.42128 0.00001 0.00000 0.00001 0.00001 2.42129 Z16 -2.50127 -0.00020 -0.00018 -0.00003 -0.00021 -2.50148 Item Value Threshold Pt 2 Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in energy=-8.137608D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966077 1.206365 0.254664 2 2 C 0 1.413128 -0.007983 -0.277721 3 3 H 0 1.311011 2.124938 -0.197881 4 4 H 0 0.835300 1.277864 1.323760 5 5 H 0 1.805262 -0.005951 -1.282990 6 6 C 0 0.982662 -1.206379 0.257273 7 7 H 0 1.295964 -2.132805 -0.200480 8 8 H 0 0.814333 -1.279339 1.320127 9 9 C 0 -0.988686 -1.201607 -0.257294 10 10 C 0 -1.413109 -0.001142 0.277821 11 11 H 0 -1.307110 -2.126331 0.200357 12 12 H 0 -0.821193 -1.275199 -1.320211 13 13 H 0 -1.805040 0.002639 1.283157 14 14 C 0 -0.959975 1.210902 -0.254657 15 15 H 0 -1.300769 2.131277 0.197367 16 16 H 0 -0.828295 1.281290 -1.323729 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966077 1.206365 0.254664 2 6 0 1.413128 -0.007983 -0.277721 3 1 0 1.311011 2.124938 -0.197881 4 1 0 0.835300 1.277864 1.323760 5 1 0 1.805262 -0.005951 -1.282990 6 6 0 0.982662 -1.206379 0.257273 7 1 0 1.295964 -2.132805 -0.200480 8 1 0 0.814333 -1.279339 1.320127 9 6 0 -0.988686 -1.201607 -0.257294 10 6 0 -1.413109 -0.001142 0.277821 11 1 0 -1.307110 -2.126331 0.200357 12 1 0 -0.821193 -1.275199 -1.320211 13 1 0 -1.805040 0.002639 1.283157 14 6 0 -0.959975 1.210902 -0.254657 15 1 0 -1.300769 2.131277 0.197367 16 1 0 -0.828295 1.281290 -1.323729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399260 0.000000 3 H 1.080534 2.136856 0.000000 4 H 1.079435 2.133548 1.805332 0.000000 5 H 2.130334 1.079045 2.441810 3.063356 0.000000 6 C 2.412802 1.381186 3.378261 2.707503 2.118987 7 H 3.386154 2.129452 4.257771 3.764065 2.440230 8 H 2.708682 2.127914 3.760337 2.557291 3.062625 9 C 3.143489 2.682139 4.044507 3.460409 3.207459 10 C 2.668170 2.880328 3.488171 2.790195 3.576879 11 H 4.034499 3.480755 5.008636 4.176182 4.047615 12 H 3.439872 2.772149 4.167355 4.031461 2.917300 13 H 3.191526 3.576739 4.050605 2.932447 4.429387 14 C 1.992261 2.667926 2.448686 2.391421 3.191353 15 H 2.448945 3.488176 2.641525 2.561223 4.050509 16 H 2.390964 2.789324 2.560450 3.126780 2.931598 6 7 8 9 10 6 C 0.000000 7 H 1.079797 0.000000 8 H 1.078571 1.809038 0.000000 9 C 2.037404 2.467789 2.396910 0.000000 10 C 2.681927 3.480206 2.771586 1.381158 0.000000 11 H 2.468321 2.633763 2.543974 1.079793 2.129240 12 H 2.397308 2.543942 3.105857 1.078547 2.127743 13 H 3.207093 4.046915 2.916496 2.118875 1.079039 14 C 3.143113 4.033928 3.439391 2.412681 1.399254 15 H 4.044452 5.008363 4.167319 3.378198 2.136891 16 H 3.459425 4.174950 4.030511 2.706988 2.133447 11 12 13 14 15 11 H 0.000000 12 H 1.809051 0.000000 13 H 2.439857 3.062409 0.000000 14 C 3.385950 2.708388 2.130471 0.000000 15 H 4.257614 3.759935 2.442198 1.080535 0.000000 16 H 3.763506 2.556501 3.063467 1.079448 1.805392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965959 -1.206339 0.255298 2 6 0 -1.413310 0.008029 -0.276787 3 1 0 -1.311232 -2.124896 -0.197022 4 1 0 -0.834478 -1.277849 1.324307 5 1 0 -1.806109 0.006019 -1.281796 6 6 0 -0.982439 1.206405 0.257928 7 1 0 -1.296004 2.132847 -0.199614 8 1 0 -0.813405 1.279353 1.320670 9 6 0 0.988568 1.201551 -0.257942 10 6 0 1.413293 0.001065 0.276886 11 1 0 1.307334 2.126259 0.199501 12 1 0 0.820375 1.275154 -1.320748 13 1 0 1.805889 -0.002736 1.281963 14 6 0 0.959756 -1.210956 -0.255296 15 1 0 1.300809 -2.131348 0.196498 16 1 0 0.827365 -1.281334 -1.324281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854947 4.0370860 2.4726311 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6167554648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172830 A.U. after 7 cycles Convg = 0.5345D-08 -V/T = 2.0067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6167554648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172830 A.U. after 1 cycles Convg = 0.1284D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1120.7377 -92.4059 0.0005 0.0005 0.0005 53.1591 Low frequencies --- 69.2441 234.9443 409.8177 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), IRC Coupling Elements (AU), and normal coordinates: 1 2 3 A A A Frequencies -- -1024.3751 233.5697 422.7884 Red. masses -- 9.0513 2.1332 1.9673 Frc consts -- 5.5960 0.0686 0.2072 IR Inten -- 2.5028 1.5170 4.9158 IRC Coupling - -0.9782 -0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.07 0.01 0.04 0.03 0.15 0.04 -0.05 -0.06 2 6 -0.02 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 3 1 0.06 -0.04 -0.02 0.02 -0.06 0.34 -0.01 0.03 -0.19 4 1 0.19 0.03 -0.03 0.17 0.21 0.14 0.16 -0.27 -0.09 5 1 -0.01 -0.06 -0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 6 6 0.52 0.08 -0.09 -0.04 0.02 -0.15 0.04 0.06 -0.06 7 1 -0.07 -0.01 0.05 -0.03 -0.06 -0.33 -0.03 -0.03 -0.18 8 1 -0.27 0.06 0.08 -0.15 0.20 -0.14 0.18 0.27 -0.10 9 6 -0.52 0.08 0.09 0.04 0.02 0.15 0.04 -0.06 -0.06 10 6 0.01 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 11 1 0.07 -0.01 -0.05 0.03 -0.06 0.33 -0.03 0.03 -0.18 12 1 0.27 0.06 -0.08 0.15 0.20 0.14 0.17 -0.27 -0.10 13 1 0.01 -0.06 0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 14 6 0.22 0.07 -0.01 -0.04 0.03 -0.15 0.04 0.05 -0.06 15 1 -0.06 -0.04 0.02 -0.02 -0.06 -0.34 -0.01 -0.03 -0.19 16 1 -0.19 0.03 0.03 -0.17 0.21 -0.14 0.16 0.27 -0.09 4 5 6 A A A Frequencies -- 456.5670 488.1486 529.9022 Red. masses -- 4.3165 1.7792 1.5246 Frc consts -- 0.5301 0.2498 0.2522 IR Inten -- 0.3674 0.0081 4.1097 IRC Coupling - 0.0000 -0.0224 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 -0.04 -0.02 -0.09 -0.05 -0.06 -0.07 0.01 2 6 0.02 0.12 0.00 0.00 0.00 0.11 0.10 -0.01 0.03 3 1 0.14 0.14 0.03 -0.06 0.04 -0.28 0.00 0.03 -0.23 4 1 0.22 0.21 -0.04 -0.05 -0.36 -0.06 -0.22 -0.27 0.01 5 1 0.05 0.11 -0.01 -0.06 0.00 0.13 0.38 -0.01 -0.08 6 6 -0.20 0.18 0.04 -0.02 0.09 -0.05 -0.04 0.05 0.00 7 1 -0.19 0.14 -0.06 -0.08 -0.04 -0.28 0.01 -0.04 -0.22 8 1 -0.25 0.27 0.04 -0.04 0.36 -0.07 -0.20 0.24 0.02 9 6 -0.20 -0.18 0.04 0.02 0.09 0.05 -0.04 -0.05 0.00 10 6 0.02 -0.12 0.00 0.00 0.00 -0.11 0.10 0.01 0.03 11 1 -0.19 -0.14 -0.06 0.08 -0.04 0.28 0.01 0.04 -0.22 12 1 -0.26 -0.26 0.04 0.04 0.36 0.07 -0.20 -0.24 0.02 13 1 0.05 -0.11 -0.01 0.06 0.00 -0.13 0.38 0.00 -0.08 14 6 0.19 -0.16 -0.04 0.02 -0.09 0.05 -0.06 0.07 0.01 15 1 0.14 -0.14 0.03 0.06 0.04 0.28 0.00 -0.03 -0.23 16 1 0.22 -0.21 -0.04 0.05 -0.36 0.06 -0.22 0.27 0.01 7 8 9 A A A Frequencies -- 568.9671 897.1031 920.7108 Red. masses -- 2.9966 1.4110 1.6160 Frc consts -- 0.5715 0.6691 0.8071 IR Inten -- 0.0001 0.0207 70.8477 IRC Coupling - 0.1803 -0.1760 -0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.06 0.00 0.03 0.02 -0.04 -0.02 0.01 2 6 0.27 0.00 0.01 -0.12 0.00 0.04 0.15 0.00 -0.02 3 1 0.03 0.01 -0.01 0.24 0.01 -0.12 -0.25 0.05 0.02 4 1 -0.01 -0.08 0.07 -0.13 -0.06 0.04 0.01 -0.03 0.00 5 1 0.60 0.00 -0.12 0.47 0.00 -0.19 -0.35 -0.02 0.18 6 6 0.04 0.04 0.07 0.00 -0.02 0.03 -0.04 0.03 -0.02 7 1 0.07 -0.01 -0.03 0.25 -0.01 -0.12 -0.40 0.01 0.18 8 1 -0.04 0.10 0.07 -0.21 0.05 0.06 0.21 -0.08 -0.05 9 6 -0.04 0.04 -0.07 0.00 -0.02 -0.03 -0.04 -0.03 -0.02 10 6 -0.27 0.00 -0.01 0.12 0.00 -0.05 0.15 0.00 -0.02 11 1 -0.07 -0.01 0.03 -0.25 -0.01 0.12 -0.40 0.00 0.18 12 1 0.04 0.10 -0.07 0.21 0.05 -0.06 0.21 0.08 -0.05 13 1 -0.60 0.01 0.12 -0.47 0.00 0.19 -0.35 0.03 0.17 14 6 -0.05 -0.04 -0.06 0.00 0.03 -0.02 -0.04 0.02 0.01 15 1 -0.03 0.01 0.01 -0.24 0.01 0.12 -0.25 -0.05 0.02 16 1 0.01 -0.09 -0.07 0.13 -0.06 -0.04 0.01 0.03 0.00 10 11 12 A A A Frequencies -- 935.2426 956.1125 976.8216 Red. masses -- 1.1821 1.1946 1.3513 Frc consts -- 0.6092 0.6434 0.7597 IR Inten -- 21.3576 3.0493 0.2117 IRC Coupling - 0.1043 0.0180 1.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.04 0.05 0.07 0.06 -0.03 2 6 0.00 0.05 0.00 -0.03 0.01 0.00 0.04 0.00 0.01 3 1 -0.35 0.02 0.14 0.25 0.13 -0.30 0.39 0.06 -0.22 4 1 -0.17 0.04 0.04 -0.30 -0.23 0.08 0.23 -0.08 -0.07 5 1 -0.01 0.11 0.00 0.05 -0.10 -0.03 -0.17 -0.03 0.10 6 6 0.04 -0.04 -0.02 -0.01 0.02 -0.04 0.03 -0.05 -0.03 7 1 0.46 0.02 -0.18 -0.07 0.13 0.23 0.28 -0.05 -0.15 8 1 0.24 0.04 -0.07 0.20 -0.22 -0.06 0.25 0.02 -0.09 9 6 -0.04 -0.04 0.02 -0.01 -0.02 -0.04 -0.03 -0.05 0.03 10 6 0.00 0.05 0.00 -0.03 -0.01 0.00 -0.04 0.00 -0.01 11 1 -0.46 0.02 0.18 -0.07 -0.13 0.23 -0.28 -0.04 0.14 12 1 -0.23 0.04 0.07 0.20 0.21 -0.06 -0.26 0.01 0.09 13 1 0.01 0.11 0.00 0.06 0.09 -0.04 0.16 -0.04 -0.10 14 6 0.03 -0.04 -0.01 0.03 -0.03 0.05 -0.07 0.06 0.02 15 1 0.35 0.02 -0.14 0.24 -0.13 -0.29 -0.40 0.06 0.23 16 1 0.16 0.04 -0.04 -0.31 0.23 0.08 -0.22 -0.08 0.07 13 14 15 A A A Frequencies -- 1061.2928 1147.8060 1171.1488 Red. masses -- 1.2852 1.0558 1.3149 Frc consts -- 0.8529 0.8196 1.0626 IR Inten -- 0.8250 0.0315 4.3261 IRC Coupling - 0.0891 0.0000 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.00 -0.01 0.01 0.02 0.08 0.03 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 3 1 0.06 -0.17 0.21 -0.28 0.11 -0.01 -0.02 0.21 -0.21 4 1 0.16 0.31 -0.09 0.31 -0.20 -0.04 -0.14 -0.13 0.03 5 1 -0.03 0.25 0.01 0.06 -0.26 -0.02 -0.38 -0.07 0.14 6 6 0.00 -0.02 0.07 -0.01 0.03 -0.03 0.01 -0.07 0.02 7 1 -0.03 -0.19 -0.24 0.23 0.19 0.12 0.17 -0.14 -0.21 8 1 -0.12 0.32 0.07 -0.19 -0.24 0.02 -0.30 0.04 0.06 9 6 0.00 -0.02 -0.07 -0.01 -0.03 -0.03 0.01 0.07 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 11 1 0.03 -0.19 0.24 0.23 -0.19 0.12 0.17 0.14 -0.21 12 1 0.12 0.32 -0.07 -0.19 0.24 0.02 -0.30 -0.04 0.06 13 1 0.03 0.25 -0.02 0.06 0.26 -0.02 -0.38 0.07 0.14 14 6 0.00 -0.01 0.08 0.00 0.01 0.01 0.02 -0.08 0.03 15 1 -0.06 -0.17 -0.21 -0.28 -0.11 -0.01 -0.02 -0.21 -0.21 16 1 -0.16 0.31 0.09 0.31 0.19 -0.04 -0.14 0.13 0.03 16 17 18 A A A Frequencies -- 1195.9906 1206.2249 1212.9266 Red. masses -- 1.4801 1.0630 1.3971 Frc consts -- 1.2474 0.9113 1.2110 IR Inten -- 0.0304 2.5399 10.4779 IRC Coupling - 0.2736 0.0413 -0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.03 -0.02 -0.03 0.02 -0.02 -0.08 0.02 2 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.06 3 1 0.17 -0.26 0.16 0.29 -0.16 0.04 0.34 -0.24 0.05 4 1 0.36 0.03 -0.07 -0.30 0.12 0.07 -0.03 0.01 0.03 5 1 0.09 -0.03 -0.06 0.09 0.14 -0.04 -0.32 0.02 0.07 6 6 -0.01 0.10 -0.02 0.01 0.01 -0.03 -0.03 0.07 0.02 7 1 0.27 0.30 0.18 -0.22 -0.03 0.04 0.38 0.21 0.02 8 1 0.09 -0.11 -0.02 0.42 0.09 -0.10 -0.01 0.01 0.03 9 6 0.01 0.10 0.02 -0.01 0.01 0.03 -0.03 -0.07 0.02 10 6 0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.06 11 1 -0.26 0.29 -0.18 0.23 -0.04 -0.04 0.38 -0.22 0.02 12 1 -0.08 -0.11 0.02 -0.42 0.09 0.10 0.00 -0.01 0.03 13 1 -0.09 -0.04 0.06 -0.09 0.14 0.04 -0.32 -0.02 0.07 14 6 0.00 -0.09 0.03 0.01 -0.03 -0.02 -0.02 0.08 0.02 15 1 -0.17 -0.25 -0.16 -0.29 -0.15 -0.04 0.35 0.24 0.05 16 1 -0.36 0.03 0.07 0.30 0.12 -0.07 -0.03 -0.01 0.03 19 20 21 A A A Frequencies -- 1286.7400 1299.1458 1343.1795 Red. masses -- 1.2054 1.2423 1.3424 Frc consts -- 1.1759 1.2353 1.4269 IR Inten -- 0.3196 0.9522 0.6555 IRC Coupling - 0.2951 -0.0002 -0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.04 0.00 0.01 -0.08 0.06 0.03 2 6 -0.02 0.00 0.05 -0.01 0.02 0.00 0.02 0.01 -0.02 3 1 -0.28 0.12 0.01 0.30 -0.10 -0.04 0.26 0.03 -0.16 4 1 0.33 0.03 -0.10 0.19 -0.04 -0.02 0.49 -0.14 -0.06 5 1 0.36 -0.03 -0.10 -0.04 -0.01 0.01 0.07 -0.01 -0.04 6 6 0.00 -0.03 -0.04 0.08 0.03 -0.02 -0.04 -0.04 0.02 7 1 -0.22 -0.08 0.02 -0.37 -0.04 0.12 0.04 -0.09 -0.11 8 1 0.29 -0.04 -0.10 -0.43 -0.06 0.07 0.31 0.09 -0.05 9 6 0.00 -0.03 0.04 0.08 -0.03 -0.02 -0.04 0.04 0.02 10 6 0.02 0.00 -0.05 -0.01 -0.02 0.00 0.02 -0.01 -0.02 11 1 0.22 -0.08 -0.02 -0.36 0.05 0.12 0.04 0.09 -0.11 12 1 -0.28 -0.04 0.09 -0.43 0.07 0.07 0.31 -0.09 -0.05 13 1 -0.36 -0.02 0.10 -0.05 0.01 0.01 0.07 0.01 -0.04 14 6 -0.01 0.03 0.05 -0.04 0.00 0.01 -0.08 -0.06 0.03 15 1 0.27 0.11 -0.01 0.31 0.10 -0.04 0.26 -0.03 -0.16 16 1 -0.33 0.03 0.10 0.19 0.04 -0.02 0.49 0.14 -0.06 22 23 24 A A A Frequencies -- 1446.5264 1470.7919 1486.0168 Red. masses -- 1.3739 1.7293 1.2836 Frc consts -- 1.6937 2.2040 1.6700 IR Inten -- 3.6917 0.7172 0.1107 IRC Coupling - -0.0661 0.2785 -0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.07 -0.01 0.00 -0.05 0.04 -0.04 0.06 2 6 -0.02 0.07 -0.04 0.05 0.03 0.13 -0.02 0.05 -0.03 3 1 0.06 -0.04 0.01 0.10 -0.07 0.03 -0.12 0.01 0.06 4 1 0.27 -0.32 0.03 -0.15 0.28 -0.02 0.10 -0.28 0.05 5 1 -0.01 0.50 -0.05 0.04 0.23 0.16 -0.01 0.60 -0.04 6 6 0.01 -0.04 -0.03 -0.01 -0.03 -0.09 -0.01 -0.03 -0.03 7 1 -0.13 -0.10 -0.04 0.02 0.02 0.01 0.00 -0.03 -0.04 8 1 -0.10 -0.09 -0.01 -0.26 -0.45 -0.04 -0.06 -0.11 -0.02 9 6 -0.01 -0.04 0.03 0.01 -0.03 0.09 -0.01 0.03 -0.03 10 6 0.02 0.07 0.04 -0.05 0.03 -0.13 -0.02 -0.05 -0.03 11 1 0.13 -0.10 0.04 -0.02 0.02 0.00 0.00 0.03 -0.04 12 1 0.10 -0.09 0.01 0.26 -0.45 0.04 -0.06 0.11 -0.02 13 1 0.01 0.50 0.05 -0.03 0.24 -0.16 -0.02 -0.60 -0.04 14 6 0.01 -0.03 -0.07 0.00 0.00 0.05 0.04 0.04 0.06 15 1 -0.06 -0.04 -0.01 -0.10 -0.07 -0.03 -0.12 -0.01 0.06 16 1 -0.27 -0.32 -0.03 0.15 0.28 0.02 0.10 0.28 0.05 25 26 27 A A A Frequencies -- 1504.6217 1667.5733 1711.6598 Red. masses -- 1.8763 1.4299 1.2148 Frc consts -- 2.5026 2.3427 2.0969 IR Inten -- 2.0079 0.0161 0.0834 IRC Coupling - -0.0008 -0.0072 -0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.02 2 6 0.07 0.01 0.13 0.00 0.13 0.00 0.00 -0.09 0.00 3 1 0.19 -0.04 -0.06 0.12 -0.19 0.21 -0.05 0.18 -0.29 4 1 -0.03 0.29 -0.04 0.00 -0.15 -0.03 0.10 0.26 0.02 5 1 0.04 0.23 0.17 0.01 -0.46 0.00 0.00 0.24 0.00 6 6 -0.05 -0.04 -0.08 0.03 -0.01 0.02 0.01 -0.01 -0.02 7 1 0.17 0.02 -0.08 -0.13 -0.21 -0.24 0.07 0.19 0.32 8 1 -0.10 -0.44 -0.06 0.00 -0.19 0.03 -0.09 0.29 -0.02 9 6 -0.05 0.04 -0.08 -0.03 -0.01 -0.02 0.01 0.01 -0.02 10 6 0.07 -0.01 0.14 0.00 0.13 0.00 0.00 0.09 0.00 11 1 0.17 -0.02 -0.08 0.13 -0.21 0.24 0.07 -0.19 0.32 12 1 -0.10 0.44 -0.06 0.00 -0.19 -0.03 -0.09 -0.29 -0.02 13 1 0.04 -0.23 0.17 -0.01 -0.46 0.00 0.00 -0.24 0.00 14 6 -0.04 -0.03 -0.05 0.03 -0.01 0.02 -0.01 0.00 0.02 15 1 0.19 0.04 -0.06 -0.12 -0.19 -0.21 -0.05 -0.18 -0.29 16 1 -0.03 -0.29 -0.04 0.00 -0.15 0.03 0.10 -0.26 0.02 28 29 30 A A A Frequencies -- 1809.3176 1809.6057 1820.7127 Red. masses -- 1.3244 1.3098 1.5173 Frc consts -- 2.5545 2.5271 2.9635 IR Inten -- 16.0222 1.7154 3.3979 IRC Coupling - -0.0041 0.0564 -0.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.00 0.09 -0.05 0.02 0.03 0.00 2 6 -0.03 0.01 -0.03 0.02 -0.04 0.02 -0.01 -0.09 -0.02 3 1 -0.08 0.15 -0.35 0.02 -0.16 0.44 -0.05 0.03 0.06 4 1 0.10 0.34 0.06 -0.14 -0.43 -0.07 -0.06 -0.10 0.00 5 1 -0.01 -0.01 -0.05 0.02 0.08 0.03 -0.02 0.16 -0.03 6 6 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.01 0.10 0.05 7 1 -0.08 -0.13 -0.30 0.05 0.09 0.14 -0.01 -0.12 -0.43 8 1 0.08 -0.28 0.05 -0.01 0.11 -0.03 0.16 -0.44 0.07 9 6 0.01 -0.06 0.04 0.02 -0.02 0.02 0.01 0.10 -0.05 10 6 -0.03 -0.01 -0.03 -0.02 -0.04 -0.02 0.01 -0.09 0.02 11 1 -0.08 0.14 -0.30 -0.05 0.09 -0.14 0.01 -0.12 0.43 12 1 0.08 0.28 0.05 0.01 0.11 0.03 -0.16 -0.44 -0.07 13 1 -0.01 0.02 -0.05 -0.02 0.08 -0.03 0.02 0.16 0.03 14 6 0.02 0.07 0.04 0.00 0.09 0.05 -0.02 0.03 0.00 15 1 -0.08 -0.15 -0.35 -0.02 -0.15 -0.44 0.05 0.03 -0.06 16 1 0.10 -0.34 0.06 0.14 -0.43 0.07 0.06 -0.10 0.00 31 32 33 A A A Frequencies -- 1918.3683 3271.4033 3665.7168 Red. masses -- 3.2654 1.3232 1.0614 Frc consts -- 7.0803 8.3437 8.4035 IR Inten -- 0.1204 0.0000 3.6072 IRC Coupling - 0.0010 8.3943 -0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.03 0.08 -0.05 0.01 0.01 0.04 -0.02 2 6 0.01 0.25 0.01 -0.03 0.01 -0.02 0.00 0.00 -0.01 3 1 -0.02 -0.02 -0.19 0.05 0.28 0.17 -0.14 -0.36 -0.18 4 1 0.04 0.27 0.07 -0.13 0.01 -0.34 0.06 -0.02 0.42 5 1 0.01 -0.31 0.01 0.07 0.00 0.15 0.05 0.00 0.12 6 6 -0.03 -0.15 -0.05 0.04 0.04 0.01 0.00 -0.02 -0.01 7 1 0.04 0.00 0.26 0.04 -0.27 0.16 -0.07 0.21 -0.11 8 1 -0.07 0.32 -0.10 -0.12 -0.01 -0.32 0.04 0.01 0.23 9 6 -0.03 0.15 -0.05 -0.04 0.04 -0.01 0.00 0.02 -0.01 10 6 0.00 -0.25 0.01 0.03 0.01 0.02 0.00 0.00 -0.01 11 1 0.04 0.00 0.26 -0.04 -0.27 -0.16 -0.07 -0.21 -0.10 12 1 -0.07 -0.32 -0.10 0.11 -0.01 0.32 0.04 -0.01 0.23 13 1 0.01 0.31 0.01 -0.07 0.00 -0.16 0.05 0.00 0.12 14 6 0.03 0.12 0.03 -0.08 -0.05 -0.01 0.01 -0.04 -0.02 15 1 -0.02 0.02 -0.19 -0.05 0.28 -0.17 -0.13 0.37 -0.18 16 1 0.04 -0.27 0.07 0.13 0.01 0.34 0.06 0.02 0.42 34 35 36 A A A Frequencies -- 3674.4221 3675.9831 3730.6110 Red. masses -- 1.0630 1.0654 1.0901 Frc consts -- 8.4558 8.4820 8.9388 IR Inten -- 7.7067 0.6288 0.5132 IRC Coupling - 0.0750 0.0021 0.6486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.05 3 1 -0.11 -0.30 -0.15 0.08 0.21 0.11 -0.05 -0.12 -0.06 4 1 0.05 -0.02 0.34 -0.03 0.01 -0.24 0.01 -0.01 0.08 5 1 0.00 0.00 0.00 0.02 0.00 0.05 0.25 0.00 0.62 6 6 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 7 1 0.11 -0.31 0.16 -0.12 0.37 -0.19 -0.04 0.11 -0.06 8 1 -0.06 -0.02 -0.35 0.07 0.02 0.42 0.01 0.01 0.07 9 6 0.00 0.03 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.05 11 1 -0.11 -0.31 -0.16 -0.13 -0.37 -0.19 0.04 0.11 0.06 12 1 0.06 -0.02 0.35 0.07 -0.03 0.42 -0.01 0.01 -0.08 13 1 0.00 0.00 0.00 0.02 0.00 0.05 -0.25 0.00 -0.62 14 6 -0.01 0.03 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 15 1 0.11 -0.29 0.15 0.08 -0.22 0.11 0.05 -0.12 0.06 16 1 -0.05 -0.02 -0.33 -0.03 -0.01 -0.25 -0.01 -0.01 -0.08 37 38 39 A A A Frequencies -- 3741.1522 3824.4603 3824.8236 Red. masses -- 1.0979 1.1191 1.1175 Frc consts -- 9.0534 9.6438 9.6320 IR Inten -- 7.1522 0.3051 0.6105 IRC Coupling - -0.0021 -0.0444 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.03 -0.05 0.02 0.04 0.06 2 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.14 0.38 0.19 -0.17 -0.45 -0.22 4 1 -0.01 0.00 -0.08 0.06 -0.03 0.44 -0.07 0.03 -0.53 5 1 0.25 0.00 0.64 0.01 0.00 0.04 -0.01 0.00 -0.03 6 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.01 -0.05 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 8 1 -0.02 0.00 -0.10 -0.01 0.00 -0.07 0.01 0.00 0.05 9 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.02 0.02 0.05 0.02 0.01 0.03 0.01 12 1 -0.02 0.00 -0.10 0.01 0.00 0.07 0.01 0.00 0.03 13 1 0.25 0.00 0.64 -0.02 0.00 -0.04 -0.01 0.00 -0.03 14 6 0.00 0.01 0.01 0.02 -0.04 0.06 0.02 -0.03 0.05 15 1 0.01 -0.03 0.01 -0.17 0.45 -0.22 -0.14 0.38 -0.19 16 1 -0.01 0.00 -0.08 -0.07 -0.03 -0.53 -0.06 -0.03 -0.45 40 41 A A Frequencies -- 3831.6781 3831.8903 Red. masses -- 1.1192 1.1183 Frc consts -- 9.6817 9.6742 IR Inten -- 0.2442 0.5738 IRC Coupling - 0.0608 0.0275 Atom AN X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.07 -0.03 0.00 0.01 0.01 4 1 -0.01 0.00 -0.06 0.00 0.00 0.02 5 1 -0.02 0.00 -0.06 0.01 0.00 0.01 6 6 0.02 -0.04 0.08 -0.01 0.02 -0.03 7 1 -0.18 0.55 -0.27 0.08 -0.23 0.12 8 1 -0.11 -0.04 -0.63 0.04 0.02 0.27 9 6 -0.01 -0.02 -0.03 -0.02 -0.04 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.23 0.11 0.19 0.55 0.27 12 1 0.05 -0.02 0.26 0.11 -0.04 0.64 13 1 0.01 0.00 0.03 0.02 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 -0.04 0.02 0.02 -0.05 0.03 16 1 0.01 0.00 0.03 0.01 0.00 0.05 Total Reaction Path Curvature (a.u.) : 8.5590 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.57612 447.04056 729.88696 X 0.99990 0.00167 0.01375 Y -0.00167 1.00000 -0.00003 Z -0.01375 0.00001 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22007 0.19375 0.11867 Rotational constants (GHZ): 4.58549 4.03709 2.47263 1 imaginary frequencies ignored. Zero-point vibrational energy 430821.5 (Joules/Mol) 102.96880 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.05 608.30 656.90 702.34 762.41 (Kelvin) 818.62 1290.73 1324.70 1345.60 1375.63 1405.43 1526.96 1651.43 1685.02 1720.76 1735.49 1745.13 1851.33 1869.18 1932.53 2081.23 2116.14 2138.04 2164.81 2399.26 2462.69 2603.20 2603.62 2619.60 2760.10 4706.81 5274.14 5286.67 5288.91 5367.51 5382.68 5502.54 5503.06 5512.92 5513.23 Zero-point correction= 0.164091 (Hartree/Particle) Thermal correction to Energy= 0.169010 Thermal correction to Enthalpy= 0.169955 Thermal correction to Gibbs Free Energy= 0.135828 Sum of electronic and zero-point Energies= -229.907082 Sum of electronic and thermal Energies= -229.902162 Sum of electronic and thermal Enthalpies= -229.901218 Sum of electronic and thermal Free Energies= -229.935345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.056 18.646 71.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 104.278 12.684 6.343 Vibration 1 0.654 1.790 1.851 Vibration 2 0.785 1.421 0.883 Vibration 3 0.815 1.346 0.776 Vibration 4 0.844 1.276 0.688 Vibration 5 0.885 1.184 0.587 Vibration 6 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.334033D-62 -62.476210 -143.856791 Total V=0 0.100081D+14 13.000354 29.934420 Vib (Bot) 0.890902D-75 -75.050170 -172.809402 Vib (Bot) 1 0.841928D+00 -0.074725 -0.172061 Vib (Bot) 2 0.414426D+00 -0.382553 -0.880861 Vib (Bot) 3 0.373593D+00 -0.427602 -0.984589 Vib (Bot) 4 0.340211D+00 -0.468251 -1.078189 Vib (Bot) 5 0.301836D+00 -0.520229 -1.197872 Vib (Bot) 6 0.270776D+00 -0.567391 -1.306465 Vib (V=0) 0.266928D+01 0.426394 0.981809 Vib (V=0) 1 0.147920D+01 0.170028 0.391505 Vib (V=0) 2 0.114942D+01 0.060480 0.139259 Vib (V=0) 3 0.112416D+01 0.050827 0.117033 Vib (V=0) 4 0.110477D+01 0.043271 0.099635 Vib (V=0) 5 0.108404D+01 0.035046 0.080697 Vib (V=0) 6 0.106861D+01 0.028820 0.066360 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108162 11.761978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044042536 0.004908235 -0.010426074 2 6 0.007748410 -0.005155079 0.000262414 3 1 0.002911847 0.002795435 -0.000343479 4 1 0.002238715 0.000681679 0.004318640 5 1 0.001075224 -0.000172181 -0.003009790 6 6 -0.019039644 0.000423200 -0.007161864 7 1 0.002616303 -0.002949232 -0.000552950 8 1 0.001039843 -0.000464648 0.004077377 9 6 0.018971602 0.000355719 0.007157187 10 6 -0.007752624 -0.005076363 -0.000256549 11 1 -0.002571421 -0.002962025 0.000556263 12 1 -0.000996801 -0.000479634 -0.004094623 13 1 -0.001098543 -0.000133144 0.003006996 14 6 0.044053945 0.004708102 0.010421203 15 1 -0.002867918 0.002813694 0.000351295 16 1 -0.002286402 0.000706240 -0.004306046 ------------------------------------------------------------------- Cartesian Forces: Max 0.044053945 RMS 0.010518801 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044043( 1) 0.004908( 17) -0.010426( 33) 2 C 0.007748( 2) -0.005155( 18) 0.000262( 34) 3 H 0.002912( 3) 0.002795( 19) -0.000343( 35) 4 H 0.002239( 4) 0.000682( 20) 0.004319( 36) 5 H 0.001075( 5) -0.000172( 21) -0.003010( 37) 6 C -0.019040( 6) 0.000423( 22) -0.007162( 38) 7 H 0.002616( 7) -0.002949( 23) -0.000553( 39) 8 H 0.001040( 8) -0.000465( 24) 0.004077( 40) 9 C 0.018972( 9) 0.000356( 25) 0.007157( 41) 10 C -0.007753( 10) -0.005076( 26) -0.000257( 42) 11 H -0.002571( 11) -0.002962( 27) 0.000556( 43) 12 H -0.000997( 12) -0.000480( 28) -0.004095( 44) 13 H -0.001099( 13) -0.000133( 29) 0.003007( 45) 14 C 0.044054( 14) 0.004708( 30) 0.010421( 46) 15 H -0.002868( 15) 0.002814( 31) 0.000351( 47) 16 H -0.002286( 16) 0.000706( 32) -0.004306( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044053945 RMS 0.010518801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93746 Z1 -0.18750 0.02502 0.88079 X2 -0.10166 0.10247 0.07522 0.37630 Y2 -0.06568 -0.34467 -0.12295 0.00288 0.85193 Z2 0.06430 -0.14185 -0.21088 -0.30007 -0.01648 X3 -0.08250 -0.12749 0.06562 0.00834 0.03115 Y3 -0.10852 -0.36627 0.14365 -0.01716 -0.01896 Z3 0.06701 0.13951 -0.15392 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04801 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02427 -0.47560 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15204 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00861 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04606 -0.00322 0.00303 0.07726 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18666 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82881 X3 -0.00879 0.09345 Y3 0.01810 0.11498 0.37577 Z3 0.01087 -0.06412 -0.15083 0.14436 X4 0.02059 -0.00110 0.00394 0.01287 0.06169 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42032 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22443 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00662 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02548 0.48455 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07897 Z5 -0.00159 0.00065 -0.15725 -0.00078 0.42900 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03959 -0.00596 X7 0.00042 0.00064 -0.00560 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00333 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00131 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10349 Y6 -0.09084 0.96867 Z6 -0.20298 -0.03783 0.88230 X7 -0.07428 0.11800 0.06161 0.08374 Y7 0.09877 -0.37320 -0.14728 -0.10554 0.38243 Z7 0.06389 -0.14347 -0.15627 -0.06056 0.15464 X8 -0.03674 0.01363 0.06386 -0.00128 -0.00374 Y8 -0.00276 -0.08385 0.02020 0.00319 0.00873 Z8 0.08104 0.02525 -0.47306 -0.00149 0.00911 X9 0.18203 0.09748 -0.00321 -0.01869 -0.00114 Y9 -0.09868 -0.07441 -0.00035 0.01593 0.00088 Z9 -0.00322 0.00038 -0.04457 0.00508 -0.00030 X10 -0.03418 -0.00248 0.00658 -0.00074 0.00082 Y10 0.18923 0.07638 -0.00539 -0.00869 -0.00046 Z10 0.00828 0.00930 0.00230 -0.00208 -0.00024 X11 -0.01872 -0.01582 0.00508 0.00145 -0.00026 Y11 0.00125 0.00096 0.00027 0.00026 0.00048 Z11 -0.00782 -0.00676 0.00190 0.00043 -0.00004 X12 -0.02697 -0.01125 -0.01897 0.00215 -0.00059 Y12 -0.00120 -0.00093 -0.00038 0.00030 0.00020 Z12 -0.00686 -0.00323 -0.00328 0.00102 0.00014 X13 0.00033 0.00076 0.00005 -0.00006 -0.00013 Y13 -0.00092 0.00021 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00189 0.00040 0.00031 0.00017 X14 -0.13613 -0.07588 0.00985 0.00747 -0.00008 Y14 -0.07780 -0.04534 0.00304 0.00466 0.00192 Z14 0.00968 0.00316 -0.00026 -0.00045 0.00034 X15 0.00761 0.00496 -0.00028 -0.00043 -0.00033 Y15 0.00007 0.00197 0.00028 -0.00029 -0.00020 Z15 0.00364 0.00229 0.00008 -0.00023 -0.00016 X16 0.01228 0.00810 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14629 X8 0.01096 0.06477 Y8 -0.03475 0.00459 0.07293 Z8 -0.00533 -0.07464 -0.02578 0.48110 X9 -0.00780 -0.02692 0.00133 -0.00686 0.10447 Y9 0.00680 0.01138 -0.00099 0.00326 0.09529 Z9 0.00190 -0.01898 0.00048 -0.00329 -0.20266 X10 -0.00058 0.00148 0.00203 0.00074 -0.09974 Y10 -0.00380 -0.01759 0.00053 -0.00516 -0.06535 Z10 -0.00101 -0.00402 0.00148 0.00102 0.06896 X11 0.00043 0.00215 -0.00031 0.00102 -0.07550 Y11 0.00004 0.00058 0.00020 -0.00015 -0.10040 Z11 -0.00002 0.00030 -0.00040 0.00069 0.06464 X12 0.00030 -0.00178 -0.00010 0.00018 -0.03674 Y12 0.00040 0.00010 0.00015 -0.00009 0.00248 Z12 0.00069 0.00018 0.00008 0.00013 0.08076 X13 0.00005 0.00016 -0.00030 0.00006 0.00034 Y13 0.00003 0.00020 0.00005 0.00007 0.01254 Z13 0.00016 0.00023 0.00009 -0.00016 0.00300 X14 0.00351 0.01270 -0.00008 0.00323 0.14325 Y14 0.00221 0.00866 0.00064 0.00072 0.07286 Z14 0.00004 -0.00002 -0.00008 -0.00040 -0.01785 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00440 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00412 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00005 X16 -0.00051 -0.00123 -0.00004 -0.00014 -0.01781 Y16 -0.00005 -0.00004 -0.00005 0.00006 -0.00121 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00253 Y9 Z9 X10 Y10 Z10 Y9 0.96775 Z9 0.03888 0.88247 X10 0.10509 0.07991 0.37623 Y10 -0.38222 -0.13962 -0.00049 0.85202 Z10 -0.15817 -0.22447 -0.29997 0.01796 0.82897 X11 -0.11966 0.06241 0.00837 0.03053 -0.00788 Y11 -0.37203 0.14692 -0.01679 -0.01837 0.01846 Z11 0.14311 -0.15625 -0.00720 -0.01269 0.01161 X12 -0.01390 0.06356 -0.00376 0.02342 0.01980 Y12 -0.08376 -0.02044 0.00545 0.00483 -0.03796 Z12 -0.02559 -0.47319 -0.00251 0.00941 -0.00311 X13 -0.00100 0.01097 -0.10135 -0.00059 0.13734 Y13 0.00332 -0.03966 -0.00015 -0.08024 -0.00096 Z13 0.00832 -0.00597 0.15199 -0.00165 -0.42038 X14 -0.07077 -0.01788 -0.10188 0.06447 0.06503 Y14 -0.09044 0.00863 -0.10366 -0.34443 0.14153 Z14 -0.00853 0.01978 0.07586 0.12265 -0.21090 X15 0.00166 0.00575 0.00827 -0.03131 -0.00887 Y15 -0.00425 0.00328 0.01704 -0.01889 -0.01805 Z15 0.00464 -0.00014 -0.00783 0.01194 0.01087 X16 0.00924 -0.00107 -0.00360 -0.02211 0.02077 Y16 0.00192 -0.00043 -0.00377 0.00412 0.03824 Z16 0.00108 0.00156 -0.00237 -0.00794 -0.00362 X11 Y11 Z11 X12 Y12 X11 0.08489 Y11 0.10717 0.38131 Z11 -0.06139 -0.15429 0.14627 X12 -0.00128 0.00379 0.01114 0.06465 Y12 -0.00312 0.00872 0.03470 -0.00452 0.07296 Z12 -0.00154 -0.00910 -0.00533 -0.07436 0.02609 X13 -0.00560 0.00072 -0.00333 0.00824 0.00075 Y13 -0.00084 0.00240 0.00040 0.00339 -0.00542 Z13 -0.00271 0.00069 0.00063 0.00438 -0.00158 X14 -0.00226 0.00420 0.00083 -0.01925 0.00096 Y14 -0.00204 -0.00427 -0.00449 -0.00935 0.00191 Z14 0.00622 -0.00301 0.00006 -0.00165 0.00037 X15 0.00084 -0.00044 0.00001 0.00059 0.00035 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00035 Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48122 X13 0.00202 0.09495 Y13 -0.00071 -0.00008 0.07896 Z13 0.00082 -0.15720 0.00151 0.42907 X14 -0.00322 0.00065 -0.01208 0.00266 0.11582 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10528 Z14 0.00152 0.01103 0.03917 -0.00609 -0.18789 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10726 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06634 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03532 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06503 Y14 Z14 X15 Y15 Z15 Y14 0.93854 Z14 -0.02410 0.88055 X15 0.12625 0.06491 0.09241 Y15 -0.36750 -0.14383 -0.11372 0.37698 Z15 -0.13967 -0.15374 -0.06339 0.15099 0.14417 X16 0.01426 0.04832 -0.00112 -0.00389 0.01270 Y16 -0.08298 0.01976 0.00125 0.00861 -0.03523 Z16 0.02379 -0.47552 -0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48447 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.87284 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82562 0.00002 0.00001 0.00000 0.00001 1.82562 Y1 2.27970 -0.00001 0.00000 0.00000 0.00000 2.27970 Z1 0.48125 0.00000 0.00000 0.00000 0.00000 0.48125 X2 2.67042 0.00000 0.00000 0.00000 0.00000 2.67042 Y2 -0.01509 0.00000 0.00000 0.00000 0.00000 -0.01509 Z2 -0.52482 0.00000 0.00000 0.00000 0.00000 -0.52482 X3 2.47745 0.00000 0.00001 0.00000 0.00001 2.47745 Y3 4.01555 0.00001 0.00001 0.00000 0.00001 4.01555 Z3 -0.37394 -0.00001 -0.00001 0.00000 -0.00001 -0.37394 X4 1.57849 0.00000 0.00000 0.00000 0.00000 1.57849 Y4 2.41481 0.00000 0.00000 0.00000 0.00000 2.41481 Z4 2.50154 0.00002 0.00002 0.00000 0.00002 2.50154 X5 3.41145 0.00000 0.00000 0.00000 0.00000 3.41145 Y5 -0.01125 0.00000 0.00000 0.00000 0.00000 -0.01125 Z5 -2.42450 -0.00001 -0.00001 0.00000 -0.00001 -2.42450 X6 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 Y6 -2.27973 0.00000 0.00000 0.00000 0.00000 -2.27973 Z6 0.48618 0.00000 0.00000 0.00000 0.00000 0.48618 X7 2.44902 0.00000 0.00001 0.00000 0.00001 2.44902 Y7 -4.03042 -0.00001 -0.00001 0.00000 -0.00001 -4.03042 Z7 -0.37885 -0.00001 0.00000 0.00000 -0.00001 -0.37885 X8 1.53887 0.00000 0.00001 0.00000 0.00000 1.53887 Y8 -2.41760 0.00000 0.00000 0.00000 0.00000 -2.41760 Z8 2.49468 0.00002 0.00002 0.00000 0.00002 2.49468 X9 -1.86835 0.00000 0.00000 0.00000 0.00000 -1.86835 Y9 -2.27071 0.00000 0.00000 0.00000 0.00000 -2.27071 Z9 -0.48621 0.00000 0.00000 0.00000 0.00000 -0.48621 X10 -2.67039 0.00000 0.00000 0.00000 0.00000 -2.67039 Y10 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Z10 0.52500 0.00000 0.00000 0.00000 0.00000 0.52500 X11 -2.47008 0.00000 -0.00001 0.00000 -0.00001 -2.47008 Y11 -4.01818 -0.00001 -0.00001 0.00000 -0.00001 -4.01818 Z11 0.37862 0.00001 0.00000 0.00000 0.00001 0.37862 X12 -1.55183 0.00000 -0.00001 0.00000 0.00000 -1.55183 Y12 -2.40978 0.00000 0.00000 0.00000 0.00000 -2.40978 Z12 -2.49484 -0.00002 -0.00002 0.00000 -0.00002 -2.49484 X13 -3.41103 0.00000 0.00000 0.00000 0.00000 -3.41103 Y13 0.00499 0.00000 0.00000 0.00000 0.00000 0.00499 Z13 2.42482 0.00001 0.00001 0.00000 0.00001 2.42482 X14 -1.81409 -0.00002 -0.00001 0.00000 -0.00001 -1.81409 Y14 2.28827 -0.00001 0.00000 0.00000 0.00000 2.28827 Z14 -0.48123 0.00000 0.00000 0.00000 0.00000 -0.48123 X15 -2.45810 0.00000 -0.00001 0.00000 -0.00001 -2.45810 Y15 4.02753 0.00001 0.00001 0.00000 0.00001 4.02753 Z15 0.37297 0.00001 0.00001 0.00000 0.00001 0.37297 X16 -1.56525 0.00000 0.00000 0.00000 0.00000 -1.56525 Y16 2.42129 0.00000 0.00000 0.00000 0.00000 2.42129 Z16 -2.50148 -0.00002 -0.00002 0.00000 -0.00002 -2.50148 Item Value Threshold Pt 2 Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in energy=-6.316048D-10 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0077 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0006 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0004 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0004 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.06765 NET REACTION COORDINATE UP TO THIS POINT = 0.08612 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 6 Minimum found on this side of the potential ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- LowLevel RX.COORD HighLeve X1 Y1 1 -230.07065 -0.08091-230.07065 0.98066 1.20323 2 -230.06927 0.00000-230.06927 0.98030 1.20377 3 -230.07117 0.08612-230.07117 0.96608 1.20636 Z1 X2 Y2 Z2 X3 1 0.25650 1.41318 -0.00186 -0.27771 1.30686 2 0.25692 1.41244 -0.00331 -0.27774 1.30584 3 0.25466 1.41313 -0.00798 -0.27772 1.31101 Y3 Z3 X4 Y4 Z4 1 2.12639 -0.19990 0.82167 1.27560 1.32094 2 2.12261 -0.19856 0.82623 1.27599 1.31757 3 2.12494 -0.19788 0.83530 1.27786 1.32376 X5 Y5 Z5 X6 Y6 1 1.80529 -0.00268 -1.28309 0.96777 -1.20944 2 1.80412 -0.00419 -1.27976 0.97413 -1.20852 3 1.80526 -0.00595 -1.28299 0.98266 -1.20638 Z6 X7 Y7 Z7 X8 1 0.25536 1.30035 -2.13161 -0.19847 0.82818 2 0.25660 1.29521 -2.12899 -0.19884 0.81986 3 0.25727 1.29596 -2.13281 -0.20048 0.81433 Y8 Z8 X9 Y9 Z9 1 -1.28175 1.32334 -0.97381 -1.20474 -0.25538 2 -1.28001 1.31732 -0.98016 -1.20379 -0.25662 3 -1.27934 1.32013 -0.98869 -1.20161 -0.25729 X10 Y10 Z10 X11 Y11 1 -1.41313 0.00499 0.27781 -1.31147 -2.12510 2 -1.41240 0.00353 0.27784 -1.30639 -2.12249 3 -1.41311 -0.00114 0.27782 -1.30711 -2.12633 Z11 X12 Y12 Z12 X13 1 0.19835 -0.83505 -1.27753 -1.32341 -1.80507 2 0.19872 -0.82677 -1.27582 -1.31738 -1.80387 3 0.20036 -0.82119 -1.27520 -1.32021 -1.80504 Y13 Z13 X14 Y14 Z14 1 0.00592 1.28325 -0.97457 1.20784 -0.25649 2 0.00436 1.27993 -0.97421 1.20837 -0.25692 3 0.00264 1.28316 -0.95998 1.21090 -0.25466 X15 Y15 Z15 X16 Y16 1 -1.29660 2.13271 0.19940 -0.81470 1.27897 2 -1.29564 2.12892 0.19805 -0.81919 1.27936 3 -1.30077 2.13128 0.19737 -0.82829 1.28129 Z16 1 -1.32089 2 -1.31754 3 -1.32373 ---------------------------------------------------------------------- Total number of gradient calculations: 9 Total number of points: 2 Average number of gradient calculations: 4.50000 ---------------------------------------------------------------------- Start of Gaussian Input File: %Chk=Step1 #P SCF=Tight RHF/STO-3G Title Card Required IRC Step 1 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12490598 Y1=0.9806601 Z1=1.20323208 X2=0.25650021 Y2=1.41317822 Z2=-0.0018564 X3=-0.27771447 Y3=1.30685704 Z3=2.12638609 X4=-0.19989819 Y4=0.82167255 Z4=1.27559874 X5=1.32093563 Y5=1.80528724 Z5=-0.00267628 X6=-1.28308822 Y6=0.96777147 Z6=-1.20944484 X7=0.25535568 Y7=1.30035443 Z7=-2.13160896 X8=-0.19846866 Y8=0.82818015 Z8=-1.2817469 X9=1.32334145 Y9=-0.97380987 Z9=-1.20474228 X10=-0.25537693 Y10=-1.41313035 Z10=0.00498541 X11=0.27781377 Y11=-1.31146782 Z11=-2.1251011 X12=0.19835345 Y12=-0.83504933 Z12=-1.27752728 X13=-1.32341373 Y13=-1.80507339 Z13=0.00591774 X14=1.2832457 Y14=-0.97457454 Z14=1.20784016 X15=-0.25649442 Y15=-1.29659556 Z15=2.13270756 X16=0.19940167 Y16=-0.81470264 Z16=1.27896968 --Link1-- %Chk=Step2 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 2 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12489321 Y1=0.98029739 Z1=1.2037653 X2=0.25692426 Y2=1.41243675 Z2=-0.00330547 X3=-0.27774402 Y3=1.30584315 Z3=2.12261146 X4=-0.19856452 Y4=0.8262288 Z4=1.27599137 X5=1.31756702 Y5=1.804116 Z5=-0.0041877 X6=-1.27976357 Y6=0.97413493 Z6=-1.20852386 X7=0.25660291 Y7=1.29521074 Z7=-2.12899236 X8=-0.19884018 Y8=0.81985769 Z8=-1.2800134 X9=1.31732263 Y9=-0.98016283 Z9=-1.20379361 X10=-0.25662367 Y10=-1.41239756 Z10=0.00352873 X11=0.27784274 Y11=-1.30639045 Z11=-2.12248657 X12=0.19871682 Y12=-0.8267698 Z12=-1.27581848 X13=-1.31738179 Y13=-1.80387261 Z13=0.00436157 X14=1.279929 Y14=-0.97420787 Z14=1.20837025 X15=-0.25691759 Y15=-1.29563976 Z15=2.12892263 X16=0.1980502 Y16=-0.8191886 Z16=1.27936337 --Link1-- %Chk=Step3 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 3 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96607651 Z1=1.20636451 X2=0.25466441 Y2=1.41312781 Z2=-0.00798275 X3=-0.27772137 Y3=1.31101104 Z3=2.12493794 X4=-0.19788082 Y4=0.83530008 Z4=1.27786395 X5=1.32375971 Y5=1.80526162 Z5=-0.00595135 X6=-1.28299021 Y6=0.98266156 Z6=-1.20637896 X7=0.25727285 Y7=1.29596351 Z7=-2.13280538 X8=-0.20047966 Y8=0.8143332 Z8=-1.27933865 X9=1.32012666 Y9=-0.98868649 Z9=-1.20160654 X10=-0.25729378 Y10=-1.41310887 Z10=-0.00114172 X11=0.27782054 Y11=-1.30711039 Z11=-2.12633074 X12=0.20035651 Y12=-0.82119305 Z12=-1.2751988 X13=-1.32021114 Y13=-1.80504015 Z13=0.00263884 X14=1.28315712 Y14=-0.95997537 Z14=1.21090179 X15=-0.25465667 Y15=-1.30076858 Z15=2.13127713 X16=0.1973666 Y16=-0.82829484 Z16=1.28128973 ---------------------------------------------------------------------- IRCMax TRANSITION STATE OPTIMIZATION ---------------------------------------------------------------------- IRCMax Energy= -230.069264 Rx coord=-.004061 Item Value Threshold IRCMax Converged? Maximum Displacement 0.000675 0.000900 yes RMS Displacement 0.000041 0.000600 yes Predicted change in energy= 3.871657D-06 ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0077 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0006 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0004 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0004 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ ---------------------------------------------------------------------- ---------------------------------------------------------------------- Summary of IRCMax reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- LowLevel RX.COORD HighLeve X1 Y1 1 -230.07065 -0.08091-230.07065 0.98066 1.20323 2 -230.06927 0.00000-230.06927 0.98030 1.20377 3 -230.07117 0.08612-230.07117 0.96608 1.20636 Z1 X2 Y2 Z2 X3 1 0.25650 1.41318 -0.00186 -0.27771 1.30686 2 0.25692 1.41244 -0.00331 -0.27774 1.30584 3 0.25466 1.41313 -0.00798 -0.27772 1.31101 Y3 Z3 X4 Y4 Z4 1 2.12639 -0.19990 0.82167 1.27560 1.32094 2 2.12261 -0.19856 0.82623 1.27599 1.31757 3 2.12494 -0.19788 0.83530 1.27786 1.32376 X5 Y5 Z5 X6 Y6 1 1.80529 -0.00268 -1.28309 0.96777 -1.20944 2 1.80412 -0.00419 -1.27976 0.97413 -1.20852 3 1.80526 -0.00595 -1.28299 0.98266 -1.20638 Z6 X7 Y7 Z7 X8 1 0.25536 1.30035 -2.13161 -0.19847 0.82818 2 0.25660 1.29521 -2.12899 -0.19884 0.81986 3 0.25727 1.29596 -2.13281 -0.20048 0.81433 Y8 Z8 X9 Y9 Z9 1 -1.28175 1.32334 -0.97381 -1.20474 -0.25538 2 -1.28001 1.31732 -0.98016 -1.20379 -0.25662 3 -1.27934 1.32013 -0.98869 -1.20161 -0.25729 X10 Y10 Z10 X11 Y11 1 -1.41313 0.00499 0.27781 -1.31147 -2.12510 2 -1.41240 0.00353 0.27784 -1.30639 -2.12249 3 -1.41311 -0.00114 0.27782 -1.30711 -2.12633 Z11 X12 Y12 Z12 X13 1 0.19835 -0.83505 -1.27753 -1.32341 -1.80507 2 0.19872 -0.82677 -1.27582 -1.31738 -1.80387 3 0.20036 -0.82119 -1.27520 -1.32021 -1.80504 Y13 Z13 X14 Y14 Z14 1 0.00592 1.28325 -0.97457 1.20784 -0.25649 2 0.00436 1.27993 -0.97421 1.20837 -0.25692 3 0.00264 1.28316 -0.95998 1.21090 -0.25466 X15 Y15 Z15 X16 Y16 1 -1.29660 2.13271 0.19940 -0.81470 1.27897 2 -1.29564 2.12892 0.19805 -0.81919 1.27936 3 -1.30077 2.13128 0.19737 -0.82829 1.28129 Z16 1 -1.32089 2 -1.31754 3 -1.32373 ---------------------------------------------------------------------- Total number of gradient calculations: 9 Total number of points: 2 Average number of gradient calculations: 4.50000 ---------------------------------------------------------------------- Start of Gaussian Input File: %Chk=Step1 #P SCF=Tight RHF/STO-3G Title Card Required IRC Step 1 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12490598 Y1=0.9806601 Z1=1.20323208 X2=0.25650021 Y2=1.41317822 Z2=-0.0018564 X3=-0.27771447 Y3=1.30685704 Z3=2.12638609 X4=-0.19989819 Y4=0.82167255 Z4=1.27559874 X5=1.32093563 Y5=1.80528724 Z5=-0.00267628 X6=-1.28308822 Y6=0.96777147 Z6=-1.20944484 X7=0.25535568 Y7=1.30035443 Z7=-2.13160896 X8=-0.19846866 Y8=0.82818015 Z8=-1.2817469 X9=1.32334145 Y9=-0.97380987 Z9=-1.20474228 X10=-0.25537693 Y10=-1.41313035 Z10=0.00498541 X11=0.27781377 Y11=-1.31146782 Z11=-2.1251011 X12=0.19835345 Y12=-0.83504933 Z12=-1.27752728 X13=-1.32341373 Y13=-1.80507339 Z13=0.00591774 X14=1.2832457 Y14=-0.97457454 Z14=1.20784016 X15=-0.25649442 Y15=-1.29659556 Z15=2.13270756 X16=0.19940167 Y16=-0.81470264 Z16=1.27896968 --Link1-- %Chk=Step2 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 2 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12489321 Y1=0.98029739 Z1=1.2037653 X2=0.25692426 Y2=1.41243675 Z2=-0.00330547 X3=-0.27774402 Y3=1.30584315 Z3=2.12261146 X4=-0.19856452 Y4=0.8262288 Z4=1.27599137 X5=1.31756702 Y5=1.804116 Z5=-0.0041877 X6=-1.27976357 Y6=0.97413493 Z6=-1.20852386 X7=0.25660291 Y7=1.29521074 Z7=-2.12899236 X8=-0.19884018 Y8=0.81985769 Z8=-1.2800134 X9=1.31732263 Y9=-0.98016283 Z9=-1.20379361 X10=-0.25662367 Y10=-1.41239756 Z10=0.00352873 X11=0.27784274 Y11=-1.30639045 Z11=-2.12248657 X12=0.19871682 Y12=-0.8267698 Z12=-1.27581848 X13=-1.31738179 Y13=-1.80387261 Z13=0.00436157 X14=1.279929 Y14=-0.97420787 Z14=1.20837025 X15=-0.25691759 Y15=-1.29563976 Z15=2.12892263 X16=0.1980502 Y16=-0.8191886 Z16=1.27936337 --Link1-- %Chk=Step3 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 3 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96607651 Z1=1.20636451 X2=0.25466441 Y2=1.41312781 Z2=-0.00798275 X3=-0.27772137 Y3=1.31101104 Z3=2.12493794 X4=-0.19788082 Y4=0.83530008 Z4=1.27786395 X5=1.32375971 Y5=1.80526162 Z5=-0.00595135 X6=-1.28299021 Y6=0.98266156 Z6=-1.20637896 X7=0.25727285 Y7=1.29596351 Z7=-2.13280538 X8=-0.20047966 Y8=0.8143332 Z8=-1.27933865 X9=1.32012666 Y9=-0.98868649 Z9=-1.20160654 X10=-0.25729378 Y10=-1.41310887 Z10=-0.00114172 X11=0.27782054 Y11=-1.30711039 Z11=-2.12633074 X12=0.20035651 Y12=-0.82119305 Z12=-1.2751988 X13=-1.32021114 Y13=-1.80504015 Z13=0.00263884 X14=1.28315712 Y14=-0.95997537 Z14=1.21090179 X15=-0.25465667 Y15=-1.30076858 Z15=2.13127713 X16=0.1973666 Y16=-0.82829484 Z16=1.28128973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966077 1.206365 0.254664 2 2 C 0 1.413128 -0.007983 -0.277721 3 3 H 0 1.311011 2.124938 -0.197881 4 4 H 0 0.835300 1.277864 1.323760 5 5 H 0 1.805262 -0.005951 -1.282990 6 6 C 0 0.982662 -1.206379 0.257273 7 7 H 0 1.295964 -2.132805 -0.200480 8 8 H 0 0.814333 -1.279339 1.320127 9 9 C 0 -0.988686 -1.201607 -0.257294 10 10 C 0 -1.413109 -0.001142 0.277821 11 11 H 0 -1.307110 -2.126331 0.200357 12 12 H 0 -0.821193 -1.275199 -1.320211 13 13 H 0 -1.805040 0.002639 1.283157 14 14 C 0 -0.959975 1.210902 -0.254657 15 15 H 0 -1.300769 2.131277 0.197367 16 16 H 0 -0.828295 1.281290 -1.323729 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966077 1.206365 0.254664 2 6 0 1.413128 -0.007983 -0.277721 3 1 0 1.311011 2.124938 -0.197881 4 1 0 0.835300 1.277864 1.323760 5 1 0 1.805262 -0.005951 -1.282990 6 6 0 0.982662 -1.206379 0.257273 7 1 0 1.295964 -2.132805 -0.200480 8 1 0 0.814333 -1.279339 1.320127 9 6 0 -0.988686 -1.201607 -0.257294 10 6 0 -1.413109 -0.001142 0.277821 11 1 0 -1.307110 -2.126331 0.200357 12 1 0 -0.821193 -1.275199 -1.320211 13 1 0 -1.805040 0.002639 1.283157 14 6 0 -0.959975 1.210902 -0.254657 15 1 0 -1.300769 2.131277 0.197367 16 1 0 -0.828295 1.281290 -1.323729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399260 0.000000 3 H 1.080534 2.136856 0.000000 4 H 1.079435 2.133548 1.805332 0.000000 5 H 2.130334 1.079045 2.441810 3.063356 0.000000 6 C 2.412802 1.381186 3.378261 2.707503 2.118987 7 H 3.386154 2.129452 4.257771 3.764065 2.440230 8 H 2.708682 2.127914 3.760337 2.557291 3.062625 9 C 3.143489 2.682139 4.044507 3.460409 3.207459 10 C 2.668170 2.880328 3.488171 2.790195 3.576879 11 H 4.034499 3.480755 5.008636 4.176182 4.047615 12 H 3.439872 2.772149 4.167355 4.031461 2.917300 13 H 3.191526 3.576739 4.050605 2.932447 4.429387 14 C 1.992261 2.667926 2.448686 2.391421 3.191353 15 H 2.448945 3.488176 2.641525 2.561223 4.050509 16 H 2.390964 2.789324 2.560450 3.126780 2.931598 6 7 8 9 10 6 C 0.000000 7 H 1.079797 0.000000 8 H 1.078571 1.809038 0.000000 9 C 2.037404 2.467789 2.396910 0.000000 10 C 2.681927 3.480206 2.771586 1.381158 0.000000 11 H 2.468321 2.633763 2.543974 1.079793 2.129240 12 H 2.397308 2.543942 3.105857 1.078547 2.127743 13 H 3.207093 4.046915 2.916496 2.118875 1.079039 14 C 3.143113 4.033928 3.439391 2.412681 1.399254 15 H 4.044452 5.008363 4.167319 3.378198 2.136891 16 H 3.459425 4.174950 4.030511 2.706988 2.133447 11 12 13 14 15 11 H 0.000000 12 H 1.809051 0.000000 13 H 2.439857 3.062409 0.000000 14 C 3.385950 2.708388 2.130471 0.000000 15 H 4.257614 3.759935 2.442198 1.080535 0.000000 16 H 3.763506 2.556501 3.063467 1.079448 1.805392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965959 -1.206339 0.255298 2 6 0 -1.413310 0.008029 -0.276787 3 1 0 -1.311232 -2.124896 -0.197022 4 1 0 -0.834478 -1.277849 1.324307 5 1 0 -1.806109 0.006019 -1.281796 6 6 0 -0.982439 1.206405 0.257928 7 1 0 -1.296004 2.132847 -0.199614 8 1 0 -0.813405 1.279353 1.320670 9 6 0 0.988568 1.201551 -0.257942 10 6 0 1.413293 0.001065 0.276886 11 1 0 1.307334 2.126259 0.199501 12 1 0 0.820375 1.275154 -1.320748 13 1 0 1.805889 -0.002736 1.281963 14 6 0 0.959756 -1.210956 -0.255296 15 1 0 1.300809 -2.131348 0.196498 16 1 0 0.827365 -1.281334 -1.324281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854947 4.0370860 2.4726311 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6167554648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172830 A.U. after 1 cycles Convg = 0.6255D-09 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044042536 0.004908235 -0.010426074 2 6 0.007748410 -0.005155082 0.000262414 3 1 0.002911847 0.002795436 -0.000343479 4 1 0.002238715 0.000681679 0.004318640 5 1 0.001075224 -0.000172181 -0.003009790 6 6 -0.019039644 0.000423201 -0.007161865 7 1 0.002616302 -0.002949231 -0.000552950 8 1 0.001039843 -0.000464648 0.004077376 9 6 0.018971602 0.000355721 0.007157188 10 6 -0.007752624 -0.005076365 -0.000256549 11 1 -0.002571420 -0.002962024 0.000556263 12 1 -0.000996801 -0.000479634 -0.004094622 13 1 -0.001098544 -0.000133144 0.003006995 14 6 0.044053945 0.004708102 0.010421203 15 1 -0.002867918 0.002813695 0.000351295 16 1 -0.002286402 0.000706240 -0.004306046 ------------------------------------------------------------------- Cartesian Forces: Max 0.044053945 RMS 0.010518801 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044043( 1) 0.004908( 17) -0.010426( 33) 2 C 0.007748( 2) -0.005155( 18) 0.000262( 34) 3 H 0.002912( 3) 0.002795( 19) -0.000343( 35) 4 H 0.002239( 4) 0.000682( 20) 0.004319( 36) 5 H 0.001075( 5) -0.000172( 21) -0.003010( 37) 6 C -0.019040( 6) 0.000423( 22) -0.007162( 38) 7 H 0.002616( 7) -0.002949( 23) -0.000553( 39) 8 H 0.001040( 8) -0.000465( 24) 0.004077( 40) 9 C 0.018972( 9) 0.000356( 25) 0.007157( 41) 10 C -0.007753( 10) -0.005076( 26) -0.000257( 42) 11 H -0.002571( 11) -0.002962( 27) 0.000556( 43) 12 H -0.000997( 12) -0.000480( 28) -0.004095( 44) 13 H -0.001099( 13) -0.000133( 29) 0.003007( 45) 14 C 0.044054( 14) 0.004708( 30) 0.010421( 46) 15 H -0.002868( 15) 0.002814( 31) 0.000351( 47) 16 H -0.002286( 16) 0.000706( 32) -0.004306( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044053945 RMS 0.010518801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93746 Z1 -0.18750 0.02502 0.88079 X2 -0.10166 0.10247 0.07522 0.37630 Y2 -0.06568 -0.34467 -0.12295 0.00288 0.85193 Z2 0.06430 -0.14185 -0.21088 -0.30007 -0.01648 X3 -0.08250 -0.12749 0.06562 0.00834 0.03115 Y3 -0.10852 -0.36627 0.14365 -0.01716 -0.01896 Z3 0.06701 0.13951 -0.15392 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04801 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02427 -0.47560 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15204 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00861 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04606 -0.00322 0.00303 0.07726 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18666 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 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-0.00030 -0.01154 Z5 -2.42450 -0.00001 0.00000 -0.00266 -0.00266 -2.42716 X6 1.85696 0.00000 0.00000 0.00100 0.00100 1.85796 Y6 -2.27973 0.00000 0.00000 -0.00047 -0.00047 -2.28020 Z6 0.48618 0.00000 0.00000 0.00066 0.00066 0.48683 X7 2.44902 0.00000 0.00000 0.00450 0.00450 2.45352 Y7 -4.03042 -0.00001 0.00000 -0.00244 -0.00244 -4.03286 Z7 -0.37885 -0.00001 0.00000 0.00077 0.00077 -0.37808 X8 1.53887 0.00000 0.00000 0.00327 0.00327 1.54214 Y8 -2.41760 0.00000 0.00000 -0.00058 -0.00058 -2.41818 Z8 2.49468 0.00002 0.00000 0.00397 0.00397 2.49865 X9 -1.86835 0.00000 0.00000 -0.00099 -0.00099 -1.86934 Y9 -2.27071 0.00000 0.00000 -0.00047 -0.00047 -2.27118 Z9 -0.48621 0.00000 0.00000 -0.00066 -0.00066 -0.48687 X10 -2.67039 0.00000 0.00000 0.00023 0.00023 -2.67015 Y10 -0.00216 0.00000 0.00000 0.00032 0.00032 -0.00183 Z10 0.52500 0.00000 0.00000 0.00036 0.00036 0.52537 X11 -2.47008 0.00000 0.00000 -0.00439 -0.00439 -2.47447 Y11 -4.01818 -0.00001 0.00000 -0.00246 -0.00246 -4.02065 Z11 0.37862 0.00001 0.00000 -0.00077 -0.00077 0.37785 X12 -1.55183 0.00000 0.00000 -0.00318 -0.00318 -1.55501 Y12 -2.40978 0.00000 0.00000 -0.00060 -0.00060 -2.41038 Z12 -2.49484 -0.00002 0.00000 -0.00397 -0.00397 -2.49881 X13 -3.41103 0.00000 0.00000 -0.00055 -0.00055 -3.41158 Y13 0.00499 0.00000 0.00000 -0.00023 -0.00023 0.00475 Z13 2.42482 0.00001 0.00000 0.00265 0.00265 2.42747 X14 -1.81409 -0.00002 0.00000 -0.00289 -0.00289 -1.81698 Y14 2.28827 -0.00001 0.00000 0.00014 0.00014 2.28841 Z14 -0.48123 0.00000 0.00000 -0.00091 -0.00091 -0.48214 X15 -2.45810 0.00000 0.00000 -0.00495 -0.00495 -2.46305 Y15 4.02753 0.00001 0.00000 0.00232 0.00232 4.02985 Z15 0.37297 0.00001 0.00000 -0.00085 -0.00085 0.37212 X16 -1.56525 0.00000 0.00000 -0.00524 -0.00524 -1.57049 Y16 2.42129 0.00000 0.00000 0.00091 0.00091 2.42220 Z16 -2.50148 -0.00002 0.00000 -0.00418 -0.00418 -2.50566 Item Value Threshold Pt 3 Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005241 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in energy=-2.072865D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.967605 1.206431 0.255147 2 2 C 0 1.413004 -0.007809 -0.277914 3 3 H 0 1.313669 2.126147 -0.197417 4 4 H 0 0.838022 1.278317 1.325971 5 5 H 0 1.805528 -0.006108 -1.284400 6 6 C 0 0.983191 -1.206629 0.257621 7 7 H 0 1.298346 -2.134097 -0.200071 8 8 H 0 0.816065 -1.279648 1.322228 9 9 C 0 -0.989213 -1.201856 -0.257643 10 10 C 0 -1.412985 -0.000970 0.278013 11 11 H 0 -1.309432 -2.127635 0.199951 12 12 H 0 -0.822878 -1.275518 -1.322314 13 13 H 0 -1.805331 0.002515 1.284561 14 14 C 0 -0.961503 1.210976 -0.255139 15 15 H 0 -1.303388 2.132503 0.196918 16 16 H 0 -0.831068 1.281774 -1.325938 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967605 1.206431 0.255147 2 6 0 1.413004 -0.007809 -0.277914 3 1 0 1.313669 2.126147 -0.197417 4 1 0 0.838022 1.278317 1.325971 5 1 0 1.805528 -0.006108 -1.284400 6 6 0 0.983191 -1.206629 0.257621 7 1 0 1.298346 -2.134097 -0.200071 8 1 0 0.816065 -1.279648 1.322228 9 6 0 -0.989213 -1.201856 -0.257643 10 6 0 -1.412985 -0.000970 0.278013 11 1 0 -1.309432 -2.127635 0.199951 12 1 0 -0.822878 -1.275518 -1.322314 13 1 0 -1.805331 0.002515 1.284561 14 6 0 -0.961503 1.210976 -0.255139 15 1 0 -1.303388 2.132503 0.196918 16 1 0 -0.831068 1.281774 -1.325938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398898 0.000000 3 H 1.081874 2.137783 0.000000 4 H 1.081029 2.134753 1.807143 0.000000 5 H 2.131331 1.080321 2.443353 3.065918 0.000000 6 C 2.413112 1.381559 3.379893 2.708763 2.120217 7 H 3.387587 2.130800 4.260273 3.766334 2.441586 8 H 2.709653 2.129405 3.762496 2.558062 3.065201 9 C 3.145145 2.682686 4.047530 3.463795 3.208523 10 C 2.669373 2.880159 3.490745 2.793174 3.577707 11 H 4.037814 3.483342 5.013305 4.180907 4.050574 12 H 3.443005 2.774351 4.171517 4.036592 2.919136 13 H 3.193474 3.577584 4.053915 2.935421 4.431471 14 C 1.995463 2.669127 2.453014 2.396400 3.193296 15 H 2.453244 3.490728 2.646606 2.567105 4.053803 16 H 2.395983 2.792354 2.566403 3.133448 2.934622 6 7 8 9 10 6 C 0.000000 7 H 1.081205 0.000000 8 H 1.080116 1.811097 0.000000 9 C 2.038601 2.470893 2.400223 0.000000 10 C 2.682478 3.482831 2.773818 1.381534 0.000000 11 H 2.471375 2.638288 2.548788 1.081203 2.130615 12 H 2.400589 2.548760 3.111230 1.080101 2.129260 13 H 3.208190 4.049945 2.918403 2.120130 1.080317 14 C 3.144769 4.037260 3.442534 2.412992 1.398892 15 H 4.047459 5.013032 4.171471 3.379834 2.137824 16 H 3.462852 4.179732 4.035680 2.708261 2.134647 11 12 13 14 15 11 H 0.000000 12 H 1.811113 0.000000 13 H 2.441277 3.065025 0.000000 14 C 3.387401 2.709379 2.131454 0.000000 15 H 4.260143 3.762122 2.443718 1.081874 0.000000 16 H 3.765799 2.557308 3.066006 1.081035 1.807185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967518 -1.206518 0.255147 2 6 0 -1.413002 0.007691 -0.277914 3 1 0 -1.313518 -2.126258 -0.197417 4 1 0 -0.837930 -1.278394 1.325971 5 1 0 -1.805526 0.005963 -1.284400 6 6 0 -0.983272 1.206541 0.257621 7 1 0 -1.298492 2.133988 -0.200071 8 1 0 -0.816151 1.279572 1.322228 9 6 0 0.989132 1.201905 -0.257643 10 6 0 1.412988 0.001049 0.278013 11 1 0 1.309286 2.127707 0.199951 12 1 0 0.822791 1.275556 -1.322314 13 1 0 1.805333 -0.002409 1.284561 14 6 0 0.961590 -1.210928 -0.255139 15 1 0 1.303539 -2.132431 0.196918 16 1 0 0.831160 -1.281735 -1.325938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819427 4.0315215 2.4705089 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4849586041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000364 -0.000057 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071020545 A.U. after 9 cycles Convg = 0.5478D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.42D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.40D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.90D-06 7.71D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.52D-09 2.18D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.04D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.58D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043394426 0.006006396 -0.009675765 2 6 0.008344070 -0.005107103 -0.000643233 3 1 0.002401108 0.001749756 0.000038931 4 1 0.002127565 0.000492375 0.002845956 5 1 0.000591679 -0.000141706 -0.001929732 6 6 -0.019392606 -0.000741539 -0.006560250 7 1 0.002153872 -0.001852850 -0.000078351 8 1 0.001179400 -0.000335616 0.002691729 9 6 0.019327481 -0.000815574 0.006552296 10 6 -0.008350289 -0.005025070 0.000648701 11 1 -0.002108741 -0.001863658 0.000081268 12 1 -0.001140761 -0.000346420 -0.002700301 13 1 -0.000611930 -0.000110589 0.001925718 14 6 0.043409406 0.005810746 0.009671965 15 1 -0.002365522 0.001764576 -0.000029174 16 1 -0.002170308 0.000516277 -0.002839758 ------------------------------------------------------------------- Cartesian Forces: Max 0.043409406 RMS 0.010345988 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.043394( 1) 0.006006( 17) -0.009676( 33) 2 C 0.008344( 2) -0.005107( 18) -0.000643( 34) 3 H 0.002401( 3) 0.001750( 19) 0.000039( 35) 4 H 0.002128( 4) 0.000492( 20) 0.002846( 36) 5 H 0.000592( 5) -0.000142( 21) -0.001930( 37) 6 C -0.019393( 6) -0.000742( 22) -0.006560( 38) 7 H 0.002154( 7) -0.001853( 23) -0.000078( 39) 8 H 0.001179( 8) -0.000336( 24) 0.002692( 40) 9 C 0.019327( 9) -0.000816( 25) 0.006552( 41) 10 C -0.008350( 10) -0.005025( 26) 0.000649( 42) 11 H -0.002109( 11) -0.001864( 27) 0.000081( 43) 12 H -0.001141( 12) -0.000346( 28) -0.002700( 44) 13 H -0.000612( 13) -0.000111( 29) 0.001926( 45) 14 C 0.043409( 14) 0.005811( 30) 0.009672( 46) 15 H -0.002366( 15) 0.001765( 31) -0.000029( 47) 16 H -0.002170( 16) 0.000516( 32) -0.002840( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043409406 RMS 0.010345988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11628 Y1 0.10891 0.93580 Z1 -0.18613 0.02680 0.87655 X2 -0.10138 0.10228 0.07519 0.37575 Y2 -0.06631 -0.34509 -0.12351 0.00275 0.85164 Z2 0.06423 -0.14234 -0.21113 -0.29855 -0.01565 X3 -0.08269 -0.12685 0.06517 0.00830 0.03112 Y3 -0.10776 -0.36403 0.14219 -0.01715 -0.01895 Z3 0.06649 0.13806 -0.15351 -0.00788 -0.01191 X4 -0.03573 -0.01458 0.04689 -0.00344 0.02219 Y4 0.00057 -0.08334 -0.01999 0.00379 0.00398 Z4 0.06370 -0.02409 -0.47195 -0.00231 0.00791 X5 0.00075 -0.00151 0.01080 -0.10137 0.00071 Y5 0.01206 0.00322 -0.03916 0.00025 -0.08061 Z5 0.00273 0.00797 -0.00611 0.15076 0.00084 X6 0.14335 -0.07415 -0.01784 -0.09979 0.06455 Y6 0.06992 -0.09058 0.00857 -0.10614 -0.38081 Z6 -0.01794 -0.00849 0.01977 0.08037 0.13898 X7 -0.00232 0.00204 0.00621 0.00825 -0.03065 Y7 -0.00419 -0.00425 0.00298 0.01664 -0.01828 Z7 0.00082 0.00448 0.00006 -0.00715 0.01266 X8 -0.01916 0.00945 -0.00163 -0.00387 -0.02332 Y8 -0.00088 0.00188 -0.00036 -0.00536 0.00495 Z8 -0.00319 0.00166 0.00151 -0.00253 -0.00935 X9 -0.13545 0.07838 0.00969 -0.03500 -0.18880 Y9 0.07651 -0.04621 -0.00322 0.00297 0.07751 Z9 0.00985 -0.00310 -0.00027 0.00663 0.00540 X10 -0.03455 -0.00044 0.00782 -0.01606 0.00006 Y10 -0.18688 0.07828 0.00550 -0.00083 -0.17127 Z10 0.00759 -0.01029 0.00302 0.00087 -0.00038 X11 0.00745 -0.00470 -0.00044 -0.00071 0.00869 Y11 0.00004 0.00194 -0.00033 -0.00081 -0.00052 Z11 0.00350 -0.00223 0.00005 -0.00056 0.00380 X12 0.01263 -0.00871 -0.00002 0.00158 0.01755 Y12 0.00000 0.00070 0.00008 -0.00202 0.00042 Z12 0.00320 -0.00072 -0.00040 0.00076 0.00512 X13 -0.00018 -0.00037 -0.00001 0.00068 -0.00023 Y13 0.00094 0.00014 -0.00021 0.00005 0.00014 Z13 -0.00094 0.00192 0.00037 -0.00318 -0.00001 X14 0.17509 -0.09928 -0.00004 -0.03363 0.18744 Y14 0.09801 -0.08920 0.00036 0.00100 0.07738 Z14 -0.00004 -0.00037 -0.05681 0.00778 -0.00552 X15 -0.01956 0.01877 0.00656 -0.00139 -0.00874 Y15 -0.00185 0.00153 -0.00010 0.00071 -0.00077 Z15 -0.00834 0.00793 0.00244 -0.00085 -0.00401 X16 -0.02453 0.01076 -0.02223 0.00209 -0.01700 Y16 0.00092 -0.00079 0.00039 0.00187 0.00027 Z16 -0.00553 0.00282 -0.00359 0.00064 -0.00435 Z2 X3 Y3 Z3 X4 Z2 0.82631 X3 -0.00874 0.09353 Y3 0.01810 0.11424 0.37358 Z3 0.01088 -0.06368 -0.14939 0.14401 X4 0.02051 -0.00108 0.00391 0.01286 0.06187 Y4 -0.03826 -0.00120 0.00856 0.03507 -0.00353 Z4 -0.00367 -0.00228 -0.00880 -0.00546 -0.05738 X5 0.13623 -0.00437 0.00070 -0.00279 0.00649 Y5 0.00025 -0.00092 0.00245 0.00038 0.00365 Z5 -0.41771 -0.00224 0.00085 0.00074 0.00371 X6 0.06952 -0.00434 0.00411 -0.00005 -0.01787 Y6 0.15754 -0.00168 -0.00425 -0.00462 -0.00915 Z6 -0.22416 0.00572 -0.00331 -0.00014 -0.00106 X7 -0.00796 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01839 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01158 0.00002 0.00084 0.00098 0.00020 X8 0.01991 0.00059 -0.00019 0.00028 0.00208 Y8 0.03779 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00315 0.00062 -0.00036 0.00033 -0.00009 X9 0.00820 0.00759 -0.00011 0.00361 0.01224 Y9 -0.00933 -0.00499 0.00200 -0.00229 -0.00817 Z9 0.00233 -0.00028 -0.00028 0.00009 -0.00008 X10 0.00087 -0.00135 -0.00070 -0.00083 0.00217 Y10 0.00037 0.00874 -0.00081 0.00401 0.01700 Z10 0.00560 -0.00253 0.00044 -0.00113 -0.00344 X11 -0.00208 -0.00043 0.00029 -0.00023 -0.00098 Y11 0.00026 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00400 -0.00109 0.00015 -0.00056 -0.00123 Y12 -0.00144 0.00012 -0.00012 0.00004 0.00004 Z12 0.00101 0.00006 -0.00016 0.00006 -0.00013 X13 0.00017 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00003 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00016 0.00034 -0.00019 0.00016 0.00027 X14 0.00765 -0.01964 0.00195 -0.00837 -0.02459 Y14 0.01025 -0.01867 0.00160 -0.00788 -0.01066 Z14 0.00302 0.00656 0.00007 0.00244 -0.02222 X15 -0.00253 0.00175 0.00018 0.00049 0.00242 Y15 -0.00043 -0.00018 0.00050 -0.00005 -0.00054 Z15 -0.00113 0.00050 0.00004 0.00000 0.00046 X16 -0.00344 0.00242 0.00053 0.00046 -0.00291 Y16 0.00131 -0.00022 0.00020 -0.00035 -0.00012 Z16 0.00107 0.00102 -0.00021 0.00071 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07328 Z4 0.02529 0.48095 X5 0.00072 0.00131 0.09497 Y5 -0.00540 -0.00070 0.00000 0.07933 Z5 -0.00159 0.00065 -0.15600 -0.00067 0.42646 X6 0.00132 -0.00250 0.00028 -0.01249 0.00295 Y6 0.00196 -0.00106 0.00101 0.00338 -0.00831 Z6 0.00043 0.00156 0.01113 0.03951 -0.00600 X7 0.00042 0.00064 -0.00556 0.00088 -0.00269 Y7 0.00039 0.00035 -0.00068 0.00238 -0.00069 Z7 0.00046 0.00036 -0.00331 -0.00038 0.00063 X8 -0.00006 -0.00019 0.00818 -0.00345 0.00437 Y8 -0.00002 0.00001 -0.00081 -0.00539 0.00156 Z8 -0.00006 -0.00011 0.00199 0.00070 0.00082 X9 -0.00015 0.00284 0.00034 0.00093 -0.00080 Y9 0.00083 -0.00048 -0.00075 0.00020 0.00188 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00039 X10 -0.00188 0.00066 0.00068 -0.00005 -0.00318 Y10 0.00021 0.00434 0.00024 0.00014 0.00003 Z10 -0.00130 0.00107 0.00017 0.00003 0.00016 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00007 0.00005 -0.00003 0.00015 X12 0.00005 -0.00010 0.00015 -0.00020 0.00023 Y12 -0.00005 -0.00005 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00081 -0.00553 -0.00020 -0.00093 -0.00095 Y14 -0.00074 -0.00278 0.00037 0.00014 -0.00192 Z14 -0.00028 -0.00358 -0.00001 0.00021 0.00037 X15 0.00021 0.00102 -0.00003 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00018 Z15 0.00035 0.00071 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00027 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00008 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10376 Y6 -0.09108 0.96572 Z6 -0.20133 -0.03896 0.87821 X7 -0.07472 0.11761 0.06129 0.08415 Y7 0.09831 -0.37070 -0.14565 -0.10508 0.37998 Z7 0.06350 -0.14187 -0.15577 -0.06022 0.15303 X8 -0.03710 0.01370 0.06259 -0.00127 -0.00372 Y8 -0.00260 -0.08422 0.01992 0.00313 0.00868 Z8 0.07980 0.02498 -0.46964 -0.00151 0.00906 X9 0.18194 0.09753 -0.00309 -0.01862 -0.00117 Y9 -0.09874 -0.07469 -0.00033 0.01591 0.00090 Z9 -0.00310 0.00036 -0.04465 0.00509 -0.00029 X10 -0.03409 -0.00242 0.00660 -0.00075 0.00081 Y10 0.18934 0.07663 -0.00542 -0.00870 -0.00048 Z10 0.00825 0.00929 0.00233 -0.00209 -0.00024 X11 -0.01865 -0.01581 0.00509 0.00144 -0.00026 Y11 0.00127 0.00098 0.00026 0.00025 0.00047 Z11 -0.00779 -0.00675 0.00191 0.00042 -0.00004 X12 -0.02677 -0.01121 -0.01891 0.00215 -0.00058 Y12 -0.00116 -0.00091 -0.00036 0.00030 0.00020 Z12 -0.00678 -0.00321 -0.00327 0.00101 0.00014 X13 0.00033 0.00075 0.00005 -0.00006 -0.00013 Y13 -0.00093 0.00020 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00188 0.00039 0.00031 0.00017 X14 -0.13620 -0.07610 0.00986 0.00748 -0.00007 Y14 -0.07795 -0.04548 0.00305 0.00468 0.00192 Z14 0.00970 0.00316 -0.00027 -0.00044 0.00034 X15 0.00762 0.00497 -0.00028 -0.00043 -0.00033 Y15 0.00008 0.00198 0.00028 -0.00029 -0.00020 Z15 0.00363 0.00228 0.00009 -0.00023 -0.00016 X16 0.01226 0.00811 -0.00008 -0.00099 -0.00010 Y16 0.00010 0.00080 -0.00008 -0.00012 -0.00012 Z16 0.00285 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14584 X8 0.01099 0.06493 Y8 -0.03466 0.00448 0.07337 Z8 -0.00534 -0.07343 -0.02552 0.47773 X9 -0.00777 -0.02672 0.00129 -0.00678 0.10473 Y9 0.00679 0.01133 -0.00098 0.00324 0.09548 Z9 0.00191 -0.01892 0.00046 -0.00328 -0.20100 X10 -0.00058 0.00150 0.00202 0.00073 -0.09957 Y10 -0.00380 -0.01755 0.00050 -0.00513 -0.06598 Z10 -0.00101 -0.00399 0.00147 0.00101 0.06873 X11 0.00043 0.00215 -0.00031 0.00101 -0.07592 Y11 0.00004 0.00057 0.00019 -0.00015 -0.09990 Z11 -0.00002 0.00030 -0.00039 0.00068 0.06424 X12 0.00030 -0.00180 -0.00010 0.00018 -0.03711 Y12 0.00039 0.00011 0.00015 -0.00008 0.00232 Z12 0.00068 0.00018 0.00008 0.00013 0.07953 X13 0.00005 0.00015 -0.00030 0.00006 0.00035 Y13 0.00003 0.00020 0.00005 0.00007 0.01250 Z13 0.00016 0.00023 0.00009 -0.00015 0.00300 X14 0.00351 0.01267 -0.00006 0.00321 0.14340 Y14 0.00222 0.00865 0.00065 0.00071 0.07301 Z14 0.00005 -0.00002 -0.00008 -0.00040 -0.01786 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00436 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00411 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00004 X16 -0.00051 -0.00123 -0.00004 -0.00013 -0.01782 Y16 -0.00005 -0.00005 -0.00005 0.00006 -0.00123 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00250 Y9 Z9 X10 Y10 Z10 Y9 0.96480 Z9 0.04000 0.87835 X10 0.10474 0.07968 0.37569 Y10 -0.38110 -0.13945 -0.00035 0.85171 Z10 -0.15795 -0.22421 -0.29845 0.01713 0.82646 X11 -0.11923 0.06206 0.00832 0.03052 -0.00787 Y11 -0.36955 0.14530 -0.01678 -0.01837 0.01843 Z11 0.14151 -0.15575 -0.00721 -0.01263 0.01158 X12 -0.01397 0.06231 -0.00372 0.02337 0.01974 Y12 -0.08414 -0.02016 0.00540 0.00480 -0.03789 Z12 -0.02532 -0.46973 -0.00248 0.00936 -0.00317 X13 -0.00100 0.01094 -0.10133 -0.00061 0.13618 Y13 0.00332 -0.03957 -0.00017 -0.08061 -0.00086 Z13 0.00829 -0.00601 0.15072 -0.00153 -0.41777 X14 -0.07104 -0.01790 -0.10159 0.06510 0.06496 Y14 -0.09060 0.00858 -0.10348 -0.34485 0.14201 Z14 -0.00849 0.01976 0.07582 0.12320 -0.21115 X15 0.00168 0.00574 0.00823 -0.03128 -0.00882 Y15 -0.00424 0.00328 0.01702 -0.01889 -0.01804 Z15 0.00463 -0.00014 -0.00783 0.01193 0.01088 X16 0.00924 -0.00107 -0.00357 -0.02213 0.02070 Y16 0.00193 -0.00042 -0.00377 0.00411 0.03816 Z16 0.00107 0.00156 -0.00235 -0.00791 -0.00368 X11 Y11 Z11 X12 Y12 X11 0.08529 Y11 0.10668 0.37887 Z11 -0.06104 -0.15268 0.14581 X12 -0.00127 0.00377 0.01117 0.06482 Y12 -0.00307 0.00867 0.03460 -0.00441 0.07340 Z12 -0.00156 -0.00905 -0.00533 -0.07316 0.02582 X13 -0.00556 0.00073 -0.00331 0.00820 0.00074 Y13 -0.00084 0.00239 0.00040 0.00338 -0.00541 Z13 -0.00269 0.00070 0.00064 0.00436 -0.00159 X14 -0.00230 0.00419 0.00081 -0.01920 0.00099 Y14 -0.00204 -0.00426 -0.00448 -0.00935 0.00192 Z14 0.00620 -0.00302 0.00005 -0.00162 0.00036 X15 0.00083 -0.00044 0.00001 0.00059 0.00034 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00034 Z15 0.00014 0.00076 0.00098 0.00028 0.00040 X16 0.00041 -0.00012 0.00020 0.00208 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.47783 X13 0.00199 0.09493 Y13 -0.00071 -0.00005 0.07932 Z13 0.00082 -0.15595 0.00139 0.42652 X14 -0.00319 0.00068 -0.01204 0.00267 0.11539 Y14 -0.00164 0.00152 0.00329 -0.00799 -0.10504 Z14 0.00151 0.01099 0.03910 -0.00611 -0.18650 X15 0.00062 -0.00437 0.00096 -0.00224 -0.08162 Y15 0.00036 -0.00067 0.00245 -0.00084 0.10650 Z15 0.00033 -0.00279 -0.00037 0.00074 0.06582 X16 -0.00009 0.00647 -0.00371 0.00371 -0.03572 Y16 0.00006 -0.00078 -0.00538 0.00157 -0.00078 Z16 -0.00011 0.00132 0.00070 0.00065 0.06401 Y14 Z14 X15 Y15 Z15 Y14 0.93688 Z14 -0.02588 0.87635 X15 0.12561 0.06447 0.09249 Y15 -0.36526 -0.14238 -0.11298 0.37479 Z15 -0.13823 -0.15334 -0.06295 0.14956 0.14383 X16 0.01434 0.04718 -0.00109 -0.00386 0.01269 Y16 -0.08339 0.01959 0.00125 0.00856 -0.03514 Z16 0.02363 -0.47190 -0.00224 0.00881 -0.00545 X16 Y16 Z16 X16 0.06199 Y16 0.00357 0.07324 Z16 -0.05768 -0.02484 0.48089 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.86937 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82851 -0.00651 -0.00288 0.00000 -0.00288 1.82563 Y1 2.27983 0.00048 -0.00013 0.00000 -0.00013 2.27970 Z1 0.48216 -0.00167 -0.00091 0.00000 -0.00091 0.48125 X2 2.67019 0.00100 0.00023 0.00000 0.00023 2.67042 Y2 -0.01476 -0.00076 -0.00033 0.00000 -0.00033 -0.01508 Z2 -0.52518 0.00023 0.00036 0.00000 0.00036 -0.52482 X3 2.48247 -0.00172 -0.00501 -0.00001 -0.00502 2.47746 Y3 4.01784 -0.00124 -0.00228 0.00001 -0.00227 4.01557 Z3 -0.37306 -0.00003 -0.00087 -0.00001 -0.00088 -0.37395 X4 1.58363 -0.00153 -0.00513 -0.00002 -0.00515 1.57849 Y4 2.41567 -0.00035 -0.00085 0.00000 -0.00086 2.41481 Z4 2.50572 -0.00203 -0.00416 0.00000 -0.00416 2.50156 X5 3.41195 -0.00042 -0.00050 0.00000 -0.00050 3.41145 Y5 -0.01154 0.00010 0.00029 0.00000 0.00030 -0.01125 Z5 -2.42716 0.00137 0.00265 0.00000 0.00265 -2.42451 X6 1.85796 -0.00268 -0.00100 0.00000 -0.00100 1.85696 Y6 -2.28020 0.00031 0.00047 0.00000 0.00047 -2.27973 Z6 0.48683 -0.00116 -0.00066 0.00000 -0.00066 0.48617 X7 2.45352 -0.00154 -0.00449 -0.00001 -0.00449 2.44902 Y7 -4.03286 0.00132 0.00243 0.00000 0.00243 -4.03043 Z7 -0.37808 0.00005 -0.00077 -0.00001 -0.00078 -0.37886 X8 1.54214 -0.00085 -0.00326 -0.00001 -0.00327 1.53887 Y8 -2.41818 0.00024 0.00058 0.00000 0.00058 -2.41760 Z8 2.49865 -0.00192 -0.00396 0.00001 -0.00395 2.49470 X9 -1.86934 0.00267 0.00099 0.00000 0.00100 -1.86834 Y9 -2.27118 0.00030 0.00047 0.00000 0.00047 -2.27071 Z9 -0.48687 0.00116 0.00066 0.00000 0.00066 -0.48621 X10 -2.67015 -0.00100 -0.00023 0.00000 -0.00023 -2.67039 Y10 -0.00183 -0.00074 -0.00032 0.00000 -0.00032 -0.00216 Z10 0.52537 -0.00023 -0.00036 0.00000 -0.00036 0.52500 X11 -2.47447 0.00151 0.00437 0.00001 0.00438 -2.47009 Y11 -4.02065 0.00133 0.00246 0.00000 0.00245 -4.01820 Z11 0.37785 -0.00005 0.00076 0.00001 0.00077 0.37863 X12 -1.55501 0.00082 0.00317 0.00001 0.00318 -1.55183 Y12 -2.41038 0.00025 0.00060 0.00000 0.00060 -2.40978 Z12 -2.49881 0.00192 0.00396 -0.00001 0.00395 -2.49486 X13 -3.41158 0.00043 0.00055 0.00000 0.00054 -3.41104 Y13 0.00475 0.00008 0.00023 0.00000 0.00023 0.00499 Z13 2.42747 -0.00137 -0.00264 0.00000 -0.00264 2.42483 X14 -1.81698 0.00651 0.00288 0.00000 0.00288 -1.81410 Y14 2.28841 0.00045 -0.00014 0.00000 -0.00014 2.28827 Z14 -0.48214 0.00167 0.00091 0.00000 0.00091 -0.48123 X15 -2.46305 0.00169 0.00493 0.00001 0.00494 -2.45810 Y15 4.02985 -0.00126 -0.00231 0.00001 -0.00230 4.02754 Z15 0.37212 0.00003 0.00085 0.00001 0.00086 0.37298 X16 -1.57049 0.00156 0.00522 0.00002 0.00524 -1.56525 Y16 2.42220 -0.00037 -0.00091 0.00000 -0.00091 2.42129 Z16 -2.50566 0.00202 0.00416 0.00000 0.00416 -2.50150 Item Value Threshold Pt 3 Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in energy=-2.038328D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966081 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124946 -0.197885 4 4 H 0 0.835299 1.277864 1.323770 5 5 H 0 1.805264 -0.005951 -1.282997 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132813 -0.200483 8 8 H 0 0.814334 -1.279340 1.320137 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126338 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320222 13 13 H 0 -1.805042 0.002639 1.283164 14 14 C 0 -0.959980 1.210901 -0.254657 15 15 H 0 -1.300772 2.131285 0.197370 16 16 H 0 -0.828293 1.281290 -1.323739 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966081 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124946 -0.197885 4 1 0 0.835299 1.277864 1.323770 5 1 0 1.805264 -0.005951 -1.282997 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132813 -0.200483 8 1 0 0.814334 -1.279340 1.320137 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126338 0.200360 12 1 0 -0.821194 -1.275200 -1.320222 13 1 0 -1.805042 0.002639 1.283164 14 6 0 -0.959980 1.210901 -0.254657 15 1 0 -1.300772 2.131285 0.197370 16 1 0 -0.828293 1.281290 -1.323739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136862 0.000000 4 H 1.079445 2.133556 1.805349 0.000000 5 H 2.130337 1.079052 2.441817 3.063372 0.000000 6 C 2.412800 1.381187 3.378270 2.707507 2.118994 7 H 3.386160 2.129460 4.257785 3.764078 2.440238 8 H 2.708685 2.127923 3.760351 2.557292 3.062640 9 C 3.143490 2.682138 4.044514 3.460412 3.207462 10 C 2.668173 2.880328 3.488178 2.790197 3.576883 11 H 4.034509 3.480763 5.008653 4.176192 4.047627 12 H 3.439880 2.772155 4.167366 4.031476 2.917303 13 H 3.191533 3.576743 4.050617 2.932447 4.429398 14 C 1.992269 2.667929 2.448697 2.391431 3.191360 15 H 2.448956 3.488184 2.641533 2.561230 4.050521 16 H 2.390973 2.789327 2.560457 3.126796 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079806 0.000000 8 H 1.078581 1.809053 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480215 2.771592 1.381159 0.000000 11 H 2.468326 2.633771 2.543983 1.079802 2.129248 12 H 2.397314 2.543951 3.105876 1.078557 2.127752 13 H 3.207096 4.046928 2.916500 2.118881 1.079047 14 C 3.143113 4.033937 3.439398 2.412679 1.399250 15 H 4.044459 5.008380 4.167330 3.378207 2.136897 16 H 3.459429 4.174959 4.030525 2.706992 2.133455 11 12 13 14 15 11 H 0.000000 12 H 1.809067 0.000000 13 H 2.439865 3.062425 0.000000 14 C 3.385957 2.708391 2.130474 0.000000 15 H 4.257628 3.759949 2.442205 1.080544 0.000000 16 H 3.763519 2.556502 3.063483 1.079459 1.805409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324317 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132854 -0.199617 8 1 0 -0.813406 1.279354 1.320681 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126267 0.199505 12 1 0 0.820376 1.275155 -1.320759 13 1 0 1.805891 -0.002737 1.281970 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131356 0.196502 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854864 4.0370753 2.4726282 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163468686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000364 0.000057 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 9 cycles Convg = 0.5446D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044038856 0.004916633 -0.010419382 2 6 0.007751908 -0.005153947 0.000255521 3 1 0.002909096 0.002788213 -0.000339815 4 1 0.002239882 0.000681074 0.004308933 5 1 0.001072718 -0.000172163 -0.003003512 6 6 -0.019042450 0.000413788 -0.007156315 7 1 0.002613939 -0.002942054 -0.000549233 8 1 0.001041677 -0.000464134 0.004068124 9 6 0.018974367 0.000346261 0.007151569 10 6 -0.007756128 -0.005075205 -0.000249636 11 1 -0.002569013 -0.002954841 0.000552540 12 1 -0.000998642 -0.000479104 -0.004085297 13 1 -0.001096033 -0.000133140 0.003000703 14 6 0.044050303 0.004716514 0.010414556 15 1 -0.002865201 0.002806459 0.000347639 16 1 -0.002287568 0.000705647 -0.004296397 ------------------------------------------------------------------- Cartesian Forces: Max 0.044050303 RMS 0.010517543 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044039( 1) 0.004917( 17) -0.010419( 33) 2 C 0.007752( 2) -0.005154( 18) 0.000256( 34) 3 H 0.002909( 3) 0.002788( 19) -0.000340( 35) 4 H 0.002240( 4) 0.000681( 20) 0.004309( 36) 5 H 0.001073( 5) -0.000172( 21) -0.003004( 37) 6 C -0.019042( 6) 0.000414( 22) -0.007156( 38) 7 H 0.002614( 7) -0.002942( 23) -0.000549( 39) 8 H 0.001042( 8) -0.000464( 24) 0.004068( 40) 9 C 0.018974( 9) 0.000346( 25) 0.007152( 41) 10 C -0.007756( 10) -0.005075( 26) -0.000250( 42) 11 H -0.002569( 11) -0.002955( 27) 0.000553( 43) 12 H -0.000999( 12) -0.000479( 28) -0.004085( 44) 13 H -0.001096( 13) -0.000133( 29) 0.003001( 45) 14 C 0.044050( 14) 0.004717( 30) 0.010415( 46) 15 H -0.002865( 15) 0.002806( 31) 0.000348( 47) 16 H -0.002288( 16) 0.000706( 32) -0.004296( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044050303 RMS 0.010517543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93745 Z1 -0.18749 0.02503 0.88076 X2 -0.10166 0.10247 0.07523 0.37629 Y2 -0.06568 -0.34467 -0.12296 0.00288 0.85193 Z2 0.06430 -0.14186 -0.21088 -0.30007 -0.01647 X3 -0.08250 -0.12749 0.06561 0.00834 0.03115 Y3 -0.10851 -0.36626 0.14364 -0.01716 -0.01896 Z3 0.06701 0.13950 -0.15391 -0.00788 -0.01192 X4 -0.03532 -0.01449 0.04800 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02426 -0.47557 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15203 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00860 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04607 -0.00322 0.00303 0.07727 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18667 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82879 X3 -0.00879 0.09345 Y3 0.01810 0.11497 0.37576 Z3 0.01087 -0.06412 -0.15082 0.14435 X4 0.02059 -0.00110 0.00394 0.01287 0.06170 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42030 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22442 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00661 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02548 0.48452 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07897 Z5 -0.00159 0.00065 -0.15725 -0.00078 0.42899 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03959 -0.00596 X7 0.00042 0.00064 -0.00560 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00333 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00131 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10350 Y6 -0.09084 0.96866 Z6 -0.20297 -0.03784 0.88227 X7 -0.07429 0.11799 0.06161 0.08374 Y7 0.09877 -0.37318 -0.14727 -0.10554 0.38241 Z7 0.06388 -0.14346 -0.15627 -0.06055 0.15463 X8 -0.03674 0.01363 0.06385 -0.00128 -0.00374 Y8 -0.00276 -0.08385 0.02020 0.00319 0.00873 Z8 0.08104 0.02525 -0.47304 -0.00149 0.00911 X9 0.18203 0.09748 -0.00321 -0.01869 -0.00114 Y9 -0.09868 -0.07441 -0.00035 0.01593 0.00088 Z9 -0.00322 0.00038 -0.04457 0.00508 -0.00030 X10 -0.03418 -0.00248 0.00658 -0.00074 0.00082 Y10 0.18923 0.07638 -0.00539 -0.00869 -0.00046 Z10 0.00828 0.00930 0.00230 -0.00208 -0.00024 X11 -0.01872 -0.01582 0.00508 0.00145 -0.00026 Y11 0.00125 0.00096 0.00027 0.00026 0.00048 Z11 -0.00782 -0.00676 0.00190 0.00043 -0.00004 X12 -0.02697 -0.01125 -0.01897 0.00215 -0.00059 Y12 -0.00120 -0.00093 -0.00038 0.00030 0.00020 Z12 -0.00686 -0.00323 -0.00328 0.00102 0.00014 X13 0.00033 0.00076 0.00005 -0.00006 -0.00013 Y13 -0.00092 0.00021 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00189 0.00040 0.00031 0.00017 X14 -0.13613 -0.07588 0.00985 0.00747 -0.00008 Y14 -0.07780 -0.04534 0.00304 0.00466 0.00192 Z14 0.00968 0.00316 -0.00026 -0.00045 0.00034 X15 0.00761 0.00496 -0.00028 -0.00043 -0.00033 Y15 0.00007 0.00197 0.00028 -0.00029 -0.00020 Z15 0.00364 0.00229 0.00008 -0.00023 -0.00016 X16 0.01228 0.00810 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14629 X8 0.01096 0.06477 Y8 -0.03475 0.00459 0.07293 Z8 -0.00533 -0.07463 -0.02578 0.48107 X9 -0.00780 -0.02692 0.00133 -0.00686 0.10447 Y9 0.00680 0.01138 -0.00099 0.00326 0.09528 Z9 0.00190 -0.01898 0.00048 -0.00329 -0.20265 X10 -0.00058 0.00148 0.00203 0.00074 -0.09974 Y10 -0.00380 -0.01759 0.00053 -0.00516 -0.06535 Z10 -0.00101 -0.00402 0.00148 0.00102 0.06896 X11 0.00043 0.00215 -0.00031 0.00102 -0.07551 Y11 0.00004 0.00058 0.00020 -0.00015 -0.10040 Z11 -0.00002 0.00030 -0.00040 0.00069 0.06464 X12 0.00030 -0.00178 -0.00010 0.00018 -0.03674 Y12 0.00040 0.00010 0.00015 -0.00009 0.00248 Z12 0.00069 0.00018 0.00008 0.00013 0.08075 X13 0.00005 0.00016 -0.00030 0.00006 0.00034 Y13 0.00003 0.00020 0.00005 0.00007 0.01254 Z13 0.00016 0.00023 0.00009 -0.00016 0.00300 X14 0.00351 0.01270 -0.00008 0.00323 0.14325 Y14 0.00221 0.00866 0.00064 0.00072 0.07286 Z14 0.00004 -0.00002 -0.00008 -0.00040 -0.01785 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00439 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00412 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00005 X16 -0.00051 -0.00123 -0.00004 -0.00014 -0.01781 Y16 -0.00005 -0.00004 -0.00005 0.00006 -0.00121 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00253 Y9 Z9 X10 Y10 Z10 Y9 0.96774 Z9 0.03889 0.88244 X10 0.10509 0.07991 0.37623 Y10 -0.38222 -0.13962 -0.00048 0.85202 Z10 -0.15817 -0.22447 -0.29996 0.01795 0.82895 X11 -0.11965 0.06240 0.00837 0.03053 -0.00789 Y11 -0.37201 0.14691 -0.01679 -0.01837 0.01846 Z11 0.14310 -0.15625 -0.00720 -0.01269 0.01161 X12 -0.01390 0.06356 -0.00376 0.02342 0.01980 Y12 -0.08377 -0.02044 0.00545 0.00483 -0.03796 Z12 -0.02559 -0.47316 -0.00251 0.00941 -0.00311 X13 -0.00100 0.01097 -0.10135 -0.00059 0.13733 Y13 0.00332 -0.03966 -0.00015 -0.08024 -0.00096 Z13 0.00832 -0.00597 0.15198 -0.00165 -0.42037 X14 -0.07077 -0.01788 -0.10187 0.06447 0.06503 Y14 -0.09044 0.00863 -0.10366 -0.34443 0.14153 Z14 -0.00853 0.01978 0.07586 0.12265 -0.21090 X15 0.00166 0.00575 0.00827 -0.03131 -0.00887 Y15 -0.00425 0.00328 0.01704 -0.01889 -0.01805 Z15 0.00464 -0.00014 -0.00783 0.01194 0.01087 X16 0.00924 -0.00107 -0.00360 -0.02211 0.02077 Y16 0.00192 -0.00043 -0.00377 0.00412 0.03824 Z16 0.00108 0.00156 -0.00237 -0.00794 -0.00362 X11 Y11 Z11 X12 Y12 X11 0.08489 Y11 0.10717 0.38130 Z11 -0.06138 -0.15428 0.14626 X12 -0.00128 0.00379 0.01114 0.06465 Y12 -0.00312 0.00872 0.03470 -0.00452 0.07296 Z12 -0.00154 -0.00910 -0.00533 -0.07435 0.02609 X13 -0.00560 0.00072 -0.00333 0.00824 0.00075 Y13 -0.00084 0.00240 0.00040 0.00339 -0.00542 Z13 -0.00271 0.00069 0.00063 0.00438 -0.00158 X14 -0.00226 0.00420 0.00083 -0.01925 0.00096 Y14 -0.00204 -0.00427 -0.00449 -0.00935 0.00191 Z14 0.00622 -0.00301 0.00006 -0.00165 0.00037 X15 0.00084 -0.00044 0.00001 0.00059 0.00035 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00035 Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48120 X13 0.00202 0.09495 Y13 -0.00071 -0.00008 0.07896 Z13 0.00082 -0.15720 0.00151 0.42905 X14 -0.00322 0.00065 -0.01208 0.00266 0.11582 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10527 Z14 0.00152 0.01103 0.03917 -0.00609 -0.18788 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10725 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06634 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03532 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06503 Y14 Z14 X15 Y15 Z15 Y14 0.93853 Z14 -0.02411 0.88052 X15 0.12624 0.06491 0.09241 Y15 -0.36749 -0.14382 -0.11371 0.37697 Z15 -0.13966 -0.15374 -0.06338 0.15099 0.14416 X16 0.01426 0.04832 -0.00112 -0.00389 0.01270 Y16 -0.08298 0.01976 0.00125 0.00861 -0.03523 Z16 0.02379 -0.47550 -0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48445 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.88036 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82563 0.00000 0.00000 0.00000 0.00000 1.82563 Y1 2.27970 0.00000 0.00000 0.00000 0.00000 2.27970 Z1 0.48125 0.00000 0.00000 0.00000 0.00000 0.48125 X2 2.67042 0.00000 0.00000 0.00000 0.00000 2.67042 Y2 -0.01508 0.00000 0.00000 0.00000 0.00000 -0.01508 Z2 -0.52482 0.00000 0.00000 0.00000 0.00000 -0.52482 X3 2.47746 0.00000 0.00000 0.00000 0.00000 2.47746 Y3 4.01557 0.00000 0.00000 0.00000 0.00000 4.01556 Z3 -0.37395 0.00000 0.00000 0.00000 0.00000 -0.37395 X4 1.57849 0.00000 0.00000 0.00000 0.00000 1.57849 Y4 2.41481 0.00000 0.00000 0.00000 0.00000 2.41481 Z4 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 X5 3.41145 0.00000 0.00000 0.00000 0.00000 3.41145 Y5 -0.01125 0.00000 0.00000 0.00000 0.00000 -0.01125 Z5 -2.42451 0.00000 0.00000 0.00000 0.00000 -2.42451 X6 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 Y6 -2.27973 0.00000 0.00000 0.00000 0.00000 -2.27973 Z6 0.48617 0.00000 0.00000 0.00000 0.00000 0.48617 X7 2.44902 0.00000 0.00000 0.00000 0.00000 2.44902 Y7 -4.03043 0.00000 0.00000 0.00000 0.00000 -4.03043 Z7 -0.37886 0.00000 0.00000 0.00000 0.00000 -0.37886 X8 1.53887 0.00000 0.00000 0.00000 0.00000 1.53887 Y8 -2.41760 0.00000 0.00000 0.00000 0.00000 -2.41760 Z8 2.49470 0.00000 0.00000 0.00000 0.00000 2.49470 X9 -1.86834 0.00000 0.00000 0.00000 0.00000 -1.86834 Y9 -2.27071 0.00000 0.00000 0.00000 0.00000 -2.27071 Z9 -0.48621 0.00000 0.00000 0.00000 0.00000 -0.48621 X10 -2.67039 0.00000 0.00000 0.00000 0.00000 -2.67039 Y10 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Z10 0.52500 0.00000 0.00000 0.00000 0.00000 0.52500 X11 -2.47009 0.00000 0.00000 0.00000 0.00000 -2.47009 Y11 -4.01820 0.00000 0.00000 0.00000 0.00000 -4.01820 Z11 0.37863 0.00000 0.00000 0.00000 0.00000 0.37863 X12 -1.55183 0.00000 0.00000 0.00000 0.00000 -1.55183 Y12 -2.40978 0.00000 0.00000 0.00000 0.00000 -2.40978 Z12 -2.49486 0.00000 0.00000 0.00000 0.00000 -2.49486 X13 -3.41104 0.00000 0.00000 0.00000 0.00000 -3.41104 Y13 0.00499 0.00000 0.00000 0.00000 0.00000 0.00499 Z13 2.42483 0.00000 0.00000 0.00000 0.00000 2.42483 X14 -1.81410 0.00000 0.00000 0.00000 0.00000 -1.81410 Y14 2.28827 0.00000 0.00000 0.00000 0.00000 2.28827 Z14 -0.48123 0.00000 0.00000 0.00000 0.00000 -0.48123 X15 -2.45810 0.00000 0.00000 0.00000 0.00000 -2.45810 Y15 4.02754 0.00000 0.00000 0.00000 0.00000 4.02754 Z15 0.37298 0.00000 0.00000 0.00000 0.00000 0.37298 X16 -1.56525 0.00000 0.00000 0.00000 0.00000 -1.56525 Y16 2.42129 0.00000 0.00000 0.00000 0.00000 2.42129 Z16 -2.50150 0.00000 0.00000 0.00000 0.00000 -2.50150 Item Value Threshold Pt 3 Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in energy=-4.215717D-12 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966080 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124945 -0.197884 4 4 H 0 0.835299 1.277864 1.323769 5 5 H 0 1.805264 -0.005951 -1.282996 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132812 -0.200483 8 8 H 0 0.814334 -1.279340 1.320136 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126337 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320221 13 13 H 0 -1.805042 0.002639 1.283163 14 14 C 0 -0.959979 1.210901 -0.254657 15 15 H 0 -1.300772 2.131284 0.197370 16 16 H 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966080 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124945 -0.197884 4 1 0 0.835299 1.277864 1.323769 5 1 0 1.805264 -0.005951 -1.282996 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132812 -0.200483 8 1 0 0.814334 -1.279340 1.320136 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126337 0.200360 12 1 0 -0.821194 -1.275200 -1.320221 13 1 0 -1.805042 0.002639 1.283163 14 6 0 -0.959979 1.210901 -0.254657 15 1 0 -1.300772 2.131284 0.197370 16 1 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136861 0.000000 4 H 1.079444 2.133555 1.805348 0.000000 5 H 2.130337 1.079052 2.441816 3.063371 0.000000 6 C 2.412801 1.381187 3.378269 2.707507 2.118993 7 H 3.386160 2.129459 4.257784 3.764077 2.440237 8 H 2.708685 2.127922 3.760350 2.557292 3.062639 9 C 3.143490 2.682138 4.044514 3.460412 3.207461 10 C 2.668172 2.880328 3.488178 2.790197 3.576883 11 H 4.034508 3.480763 5.008652 4.176191 4.047626 12 H 3.439879 2.772155 4.167366 4.031475 2.917303 13 H 3.191533 3.576743 4.050616 2.932447 4.429397 14 C 1.992269 2.667929 2.448696 2.391430 3.191360 15 H 2.448955 3.488183 2.641533 2.561230 4.050520 16 H 2.390972 2.789327 2.560457 3.126795 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079805 0.000000 8 H 1.078581 1.809052 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480214 2.771591 1.381159 0.000000 11 H 2.468325 2.633771 2.543983 1.079801 2.129248 12 H 2.397314 2.543950 3.105875 1.078556 2.127751 13 H 3.207095 4.046927 2.916499 2.118880 1.079046 14 C 3.143113 4.033936 3.439398 2.412679 1.399251 15 H 4.044459 5.008379 4.167329 3.378206 2.136897 16 H 3.459428 4.174958 4.030524 2.706992 2.133454 11 12 13 14 15 11 H 0.000000 12 H 1.809066 0.000000 13 H 2.439864 3.062424 0.000000 14 C 3.385956 2.708391 2.130474 0.000000 15 H 4.257627 3.759948 2.442205 1.080543 0.000000 16 H 3.763518 2.556502 3.063482 1.079458 1.805407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324316 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132853 -0.199617 8 1 0 -0.813406 1.279354 1.320680 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126266 0.199504 12 1 0 0.820376 1.275155 -1.320758 13 1 0 1.805891 -0.002736 1.281969 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131355 0.196501 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854869 4.0370761 2.4726284 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163750764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 2 cycles Convg = 0.6092D-08 -V/T = 2.0067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163750764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 1 cycles Convg = 0.2854D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1120.7334 -92.3509 -0.0006 -0.0004 0.0004 53.1754 Low frequencies --- 69.3021 234.9841 409.8170 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), IRC Coupling Elements (AU), and normal coordinates: 1 2 3 A A A Frequencies -- -1024.3979 233.6104 422.8178 Red. masses -- 9.0519 2.1333 1.9674 Frc consts -- 5.5966 0.0686 0.2072 IR Inten -- 2.5032 1.5173 4.9175 IRC Coupling - -0.9781 -0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.07 0.01 0.04 0.03 0.15 0.04 -0.05 -0.06 2 6 -0.02 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 3 1 0.06 -0.04 -0.02 0.02 -0.06 0.34 -0.01 0.03 -0.19 4 1 0.19 0.03 -0.03 0.17 0.21 0.14 0.16 -0.27 -0.09 5 1 -0.01 -0.06 -0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 6 6 0.52 0.08 -0.09 -0.04 0.02 -0.15 0.04 0.06 -0.06 7 1 -0.07 -0.01 0.05 -0.03 -0.06 -0.33 -0.03 -0.03 -0.18 8 1 -0.27 0.06 0.08 -0.15 0.20 -0.14 0.18 0.27 -0.10 9 6 -0.52 0.08 0.09 0.04 0.02 0.15 0.04 -0.06 -0.06 10 6 0.01 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 11 1 0.07 -0.01 -0.05 0.03 -0.06 0.33 -0.03 0.03 -0.18 12 1 0.27 0.06 -0.08 0.15 0.20 0.14 0.17 -0.27 -0.10 13 1 0.01 -0.06 0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 14 6 0.22 0.07 -0.01 -0.04 0.03 -0.15 0.04 0.05 -0.06 15 1 -0.06 -0.04 0.02 -0.02 -0.06 -0.34 -0.01 -0.03 -0.19 16 1 -0.19 0.03 0.03 -0.17 0.21 -0.14 0.16 0.27 -0.09 4 5 6 A A A Frequencies -- 456.5686 488.1844 529.9439 Red. masses -- 4.3166 1.7793 1.5247 Frc consts -- 0.5302 0.2498 0.2523 IR Inten -- 0.3672 0.0081 4.1114 IRC Coupling - 0.0000 -0.0224 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 -0.04 -0.02 -0.09 -0.05 -0.06 -0.07 0.01 2 6 0.02 0.12 0.00 0.00 0.00 0.11 0.10 -0.01 0.03 3 1 0.14 0.14 0.03 -0.06 0.04 -0.28 0.00 0.03 -0.23 4 1 0.22 0.21 -0.04 -0.05 -0.36 -0.06 -0.22 -0.27 0.01 5 1 0.05 0.11 -0.01 -0.06 0.00 0.13 0.38 -0.01 -0.08 6 6 -0.20 0.18 0.04 -0.02 0.09 -0.05 -0.04 0.05 0.00 7 1 -0.19 0.14 -0.06 -0.08 -0.04 -0.28 0.01 -0.04 -0.22 8 1 -0.25 0.27 0.04 -0.04 0.36 -0.07 -0.20 0.24 0.02 9 6 -0.20 -0.18 0.04 0.02 0.09 0.05 -0.04 -0.05 0.00 10 6 0.02 -0.12 0.00 0.00 0.00 -0.11 0.10 0.01 0.03 11 1 -0.19 -0.14 -0.06 0.08 -0.04 0.28 0.01 0.04 -0.22 12 1 -0.26 -0.26 0.04 0.04 0.36 0.07 -0.20 -0.24 0.02 13 1 0.05 -0.11 -0.01 0.06 0.00 -0.13 0.38 0.00 -0.08 14 6 0.19 -0.16 -0.04 0.02 -0.09 0.05 -0.06 0.07 0.01 15 1 0.14 -0.14 0.03 0.06 0.04 0.28 0.00 -0.03 -0.23 16 1 0.22 -0.21 -0.04 0.05 -0.36 0.06 -0.22 0.27 0.01 7 8 9 A A A Frequencies -- 568.9747 897.1450 920.7441 Red. masses -- 2.9969 1.4109 1.6160 Frc consts -- 0.5716 0.6691 0.8072 IR Inten -- 0.0001 0.0207 70.8496 IRC Coupling - 0.1803 -0.1759 -0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.06 0.00 0.03 0.02 -0.04 -0.02 0.01 2 6 0.27 0.00 0.01 -0.12 0.00 0.04 0.15 0.00 -0.02 3 1 0.03 0.01 -0.01 0.24 0.01 -0.12 -0.25 0.05 0.02 4 1 -0.01 -0.08 0.07 -0.13 -0.06 0.04 0.01 -0.03 0.00 5 1 0.60 0.00 -0.12 0.47 0.00 -0.19 -0.35 -0.02 0.18 6 6 0.04 0.04 0.07 0.00 -0.02 0.03 -0.04 0.03 -0.02 7 1 0.07 -0.01 -0.03 0.25 -0.01 -0.12 -0.40 0.01 0.18 8 1 -0.04 0.10 0.07 -0.21 0.05 0.06 0.21 -0.08 -0.05 9 6 -0.04 0.04 -0.07 0.00 -0.02 -0.03 -0.04 -0.03 -0.02 10 6 -0.27 0.00 -0.01 0.12 0.00 -0.05 0.15 0.00 -0.02 11 1 -0.07 -0.01 0.03 -0.25 -0.01 0.12 -0.40 0.00 0.18 12 1 0.04 0.10 -0.07 0.21 0.05 -0.06 0.21 0.08 -0.05 13 1 -0.60 0.01 0.12 -0.47 0.00 0.19 -0.35 0.03 0.17 14 6 -0.05 -0.04 -0.06 0.00 0.03 -0.02 -0.04 0.02 0.01 15 1 -0.03 0.01 0.01 -0.24 0.01 0.12 -0.25 -0.05 0.02 16 1 0.01 -0.09 -0.07 0.13 -0.06 -0.04 0.01 0.03 0.00 10 11 12 A A A Frequencies -- 935.2731 956.1587 976.8620 Red. masses -- 1.1821 1.1945 1.3513 Frc consts -- 0.6092 0.6434 0.7598 IR Inten -- 21.3576 3.0440 0.2113 IRC Coupling - 0.1042 0.0180 1.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.04 0.05 0.07 0.06 -0.03 2 6 0.00 0.05 0.00 -0.03 0.01 0.00 0.04 0.00 0.01 3 1 -0.35 0.02 0.14 0.25 0.13 -0.30 0.39 0.06 -0.22 4 1 -0.17 0.04 0.04 -0.30 -0.23 0.08 0.23 -0.08 -0.07 5 1 -0.01 0.11 0.00 0.05 -0.10 -0.03 -0.17 -0.03 0.10 6 6 0.04 -0.04 -0.02 -0.01 0.02 -0.04 0.03 -0.05 -0.03 7 1 0.46 0.02 -0.18 -0.07 0.13 0.23 0.28 -0.05 -0.15 8 1 0.24 0.04 -0.07 0.20 -0.22 -0.06 0.25 0.02 -0.09 9 6 -0.04 -0.04 0.02 -0.01 -0.02 -0.04 -0.03 -0.05 0.03 10 6 0.00 0.05 0.00 -0.03 -0.01 0.00 -0.04 0.00 -0.01 11 1 -0.46 0.02 0.18 -0.07 -0.13 0.23 -0.28 -0.04 0.14 12 1 -0.23 0.04 0.07 0.20 0.21 -0.06 -0.26 0.01 0.09 13 1 0.01 0.11 0.00 0.06 0.09 -0.04 0.16 -0.04 -0.10 14 6 0.03 -0.04 -0.01 0.03 -0.03 0.05 -0.07 0.06 0.02 15 1 0.35 0.02 -0.14 0.24 -0.13 -0.29 -0.40 0.06 0.23 16 1 0.16 0.04 -0.04 -0.31 0.23 0.08 -0.22 -0.08 0.07 13 14 15 A A A Frequencies -- 1061.3298 1147.8419 1171.1753 Red. masses -- 1.2851 1.0558 1.3149 Frc consts -- 0.8529 0.8196 1.0627 IR Inten -- 0.8252 0.0316 4.3243 IRC Coupling - 0.0891 0.0000 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.00 -0.01 0.01 0.02 0.08 0.03 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 3 1 0.06 -0.17 0.21 -0.28 0.11 -0.01 -0.02 0.21 -0.21 4 1 0.16 0.31 -0.09 0.31 -0.20 -0.04 -0.14 -0.13 0.03 5 1 -0.03 0.25 0.01 0.06 -0.26 -0.02 -0.38 -0.07 0.14 6 6 0.00 -0.02 0.07 -0.01 0.03 -0.03 0.01 -0.07 0.02 7 1 -0.03 -0.19 -0.24 0.23 0.19 0.12 0.17 -0.14 -0.21 8 1 -0.12 0.32 0.07 -0.19 -0.24 0.02 -0.30 0.04 0.06 9 6 0.00 -0.02 -0.07 -0.01 -0.03 -0.03 0.01 0.07 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 11 1 0.03 -0.19 0.24 0.23 -0.19 0.12 0.17 0.14 -0.21 12 1 0.12 0.32 -0.07 -0.19 0.24 0.02 -0.30 -0.04 0.06 13 1 0.03 0.25 -0.02 0.06 0.26 -0.02 -0.38 0.07 0.14 14 6 0.00 -0.01 0.08 0.00 0.01 0.01 0.02 -0.08 0.03 15 1 -0.06 -0.17 -0.21 -0.28 -0.10 -0.01 -0.02 -0.21 -0.21 16 1 -0.16 0.31 0.09 0.31 0.19 -0.04 -0.14 0.13 0.03 16 17 18 A A A Frequencies -- 1196.0139 1206.2554 1212.9484 Red. masses -- 1.4801 1.0630 1.3970 Frc consts -- 1.2474 0.9113 1.2110 IR Inten -- 0.0303 2.5404 10.4795 IRC Coupling - 0.2736 0.0412 -0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.03 -0.02 -0.03 0.02 -0.02 -0.08 0.02 2 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.06 3 1 0.17 -0.26 0.16 0.29 -0.16 0.04 0.34 -0.24 0.05 4 1 0.36 0.03 -0.07 -0.30 0.12 0.07 -0.03 0.01 0.03 5 1 0.09 -0.03 -0.06 0.09 0.14 -0.04 -0.32 0.02 0.07 6 6 -0.01 0.10 -0.02 0.01 0.01 -0.03 -0.03 0.07 0.02 7 1 0.27 0.30 0.18 -0.22 -0.03 0.04 0.38 0.21 0.02 8 1 0.09 -0.11 -0.02 0.42 0.09 -0.10 -0.01 0.01 0.03 9 6 0.01 0.10 0.02 -0.01 0.01 0.03 -0.03 -0.07 0.02 10 6 0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.06 11 1 -0.26 0.29 -0.18 0.23 -0.04 -0.04 0.38 -0.22 0.02 12 1 -0.08 -0.11 0.02 -0.42 0.09 0.10 0.00 -0.01 0.03 13 1 -0.09 -0.04 0.06 -0.09 0.14 0.04 -0.32 -0.02 0.07 14 6 0.00 -0.09 0.03 0.01 -0.03 -0.02 -0.02 0.08 0.02 15 1 -0.17 -0.25 -0.16 -0.29 -0.15 -0.04 0.35 0.24 0.05 16 1 -0.36 0.03 0.07 0.30 0.12 -0.07 -0.03 -0.01 0.03 19 20 21 A A A Frequencies -- 1286.7651 1299.1803 1343.2081 Red. masses -- 1.2054 1.2423 1.3423 Frc consts -- 1.1759 1.2354 1.4269 IR Inten -- 0.3195 0.9517 0.6556 IRC Coupling - 0.2951 -0.0002 -0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.04 0.00 0.01 -0.08 0.06 0.03 2 6 -0.02 0.00 0.05 -0.01 0.02 0.00 0.02 0.01 -0.02 3 1 -0.28 0.12 0.01 0.30 -0.10 -0.04 0.26 0.03 -0.16 4 1 0.33 0.03 -0.10 0.19 -0.04 -0.02 0.49 -0.14 -0.06 5 1 0.36 -0.03 -0.10 -0.04 -0.01 0.01 0.07 -0.01 -0.04 6 6 0.00 -0.03 -0.04 0.08 0.03 -0.02 -0.04 -0.04 0.02 7 1 -0.22 -0.08 0.02 -0.37 -0.04 0.12 0.04 -0.09 -0.11 8 1 0.29 -0.04 -0.10 -0.43 -0.06 0.07 0.31 0.09 -0.05 9 6 0.00 -0.03 0.04 0.08 -0.03 -0.02 -0.04 0.04 0.02 10 6 0.02 0.00 -0.05 -0.01 -0.02 0.00 0.02 -0.01 -0.02 11 1 0.22 -0.08 -0.02 -0.36 0.05 0.12 0.04 0.09 -0.11 12 1 -0.28 -0.04 0.09 -0.43 0.07 0.07 0.31 -0.09 -0.05 13 1 -0.36 -0.02 0.10 -0.05 0.01 0.01 0.07 0.01 -0.04 14 6 -0.01 0.03 0.05 -0.04 0.00 0.01 -0.08 -0.06 0.03 15 1 0.27 0.11 -0.01 0.31 0.10 -0.04 0.26 -0.03 -0.16 16 1 -0.33 0.03 0.10 0.19 0.04 -0.02 0.49 0.14 -0.06 22 23 24 A A A Frequencies -- 1446.5403 1470.8039 1486.0290 Red. masses -- 1.3738 1.7293 1.2836 Frc consts -- 1.6937 2.2041 1.6701 IR Inten -- 3.6923 0.7169 0.1107 IRC Coupling - -0.0661 0.2784 -0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.07 -0.01 0.00 -0.05 0.04 -0.04 0.06 2 6 -0.02 0.07 -0.04 0.05 0.03 0.13 -0.02 0.05 -0.03 3 1 0.06 -0.04 0.01 0.10 -0.07 0.03 -0.12 0.01 0.06 4 1 0.27 -0.32 0.03 -0.15 0.28 -0.02 0.10 -0.28 0.05 5 1 -0.01 0.50 -0.05 0.04 0.23 0.16 -0.01 0.60 -0.04 6 6 0.01 -0.04 -0.03 -0.01 -0.03 -0.09 -0.01 -0.03 -0.03 7 1 -0.13 -0.10 -0.04 0.02 0.02 0.01 0.00 -0.03 -0.04 8 1 -0.10 -0.09 -0.01 -0.26 -0.45 -0.04 -0.06 -0.11 -0.02 9 6 -0.01 -0.04 0.03 0.01 -0.03 0.09 -0.01 0.03 -0.03 10 6 0.02 0.07 0.04 -0.05 0.03 -0.13 -0.02 -0.05 -0.03 11 1 0.13 -0.10 0.04 -0.02 0.02 0.00 0.00 0.03 -0.04 12 1 0.10 -0.09 0.01 0.26 -0.45 0.04 -0.06 0.11 -0.02 13 1 0.01 0.50 0.05 -0.03 0.24 -0.16 -0.02 -0.60 -0.04 14 6 0.01 -0.03 -0.07 0.00 0.00 0.05 0.04 0.04 0.06 15 1 -0.06 -0.04 -0.01 -0.10 -0.07 -0.03 -0.12 -0.01 0.06 16 1 -0.27 -0.32 -0.03 0.15 0.28 0.02 0.10 0.28 0.05 25 26 27 A A A Frequencies -- 1504.6297 1667.5869 1711.6740 Red. masses -- 1.8762 1.4299 1.2148 Frc consts -- 2.5026 2.3427 2.0970 IR Inten -- 2.0079 0.0161 0.0834 IRC Coupling - -0.0008 -0.0072 -0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.02 2 6 0.07 0.01 0.13 0.00 0.13 0.00 0.00 -0.09 0.00 3 1 0.19 -0.04 -0.06 0.12 -0.19 0.21 -0.05 0.18 -0.29 4 1 -0.03 0.29 -0.04 0.00 -0.15 -0.03 0.10 0.26 0.02 5 1 0.04 0.23 0.17 0.01 -0.46 0.00 0.00 0.24 0.00 6 6 -0.05 -0.04 -0.08 0.03 -0.01 0.02 0.01 -0.01 -0.02 7 1 0.17 0.02 -0.08 -0.13 -0.21 -0.24 0.07 0.19 0.32 8 1 -0.10 -0.44 -0.06 0.00 -0.19 0.03 -0.09 0.29 -0.02 9 6 -0.05 0.04 -0.08 -0.03 -0.01 -0.02 0.01 0.01 -0.02 10 6 0.07 -0.01 0.14 0.00 0.13 0.00 0.00 0.09 0.00 11 1 0.17 -0.02 -0.08 0.13 -0.21 0.24 0.07 -0.19 0.32 12 1 -0.10 0.44 -0.06 0.00 -0.19 -0.03 -0.09 -0.29 -0.02 13 1 0.04 -0.23 0.17 -0.01 -0.46 0.00 0.00 -0.24 0.00 14 6 -0.04 -0.03 -0.05 0.03 -0.01 0.02 -0.01 0.00 0.02 15 1 0.19 0.04 -0.06 -0.12 -0.19 -0.21 -0.05 -0.18 -0.29 16 1 -0.03 -0.29 -0.04 0.00 -0.15 0.03 0.10 -0.26 0.02 28 29 30 A A A Frequencies -- 1809.3336 1809.6225 1820.7265 Red. masses -- 1.3244 1.3098 1.5173 Frc consts -- 2.5545 2.5272 2.9635 IR Inten -- 16.0222 1.7154 3.3984 IRC Coupling - -0.0041 0.0563 -0.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.00 0.09 -0.05 0.02 0.03 0.00 2 6 -0.03 0.01 -0.03 0.02 -0.04 0.02 -0.01 -0.09 -0.02 3 1 -0.08 0.15 -0.35 0.02 -0.16 0.44 -0.05 0.03 0.06 4 1 0.10 0.34 0.06 -0.14 -0.43 -0.07 -0.06 -0.10 0.00 5 1 -0.01 -0.01 -0.05 0.02 0.08 0.03 -0.02 0.16 -0.03 6 6 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.01 0.10 0.05 7 1 -0.08 -0.13 -0.30 0.05 0.09 0.14 -0.01 -0.12 -0.43 8 1 0.08 -0.28 0.05 -0.01 0.11 -0.03 0.16 -0.44 0.07 9 6 0.01 -0.06 0.04 0.02 -0.02 0.02 0.01 0.10 -0.05 10 6 -0.03 -0.01 -0.03 -0.02 -0.04 -0.02 0.01 -0.09 0.02 11 1 -0.08 0.14 -0.30 -0.05 0.09 -0.14 0.01 -0.12 0.43 12 1 0.08 0.28 0.05 0.01 0.11 0.03 -0.16 -0.44 -0.07 13 1 -0.01 0.02 -0.05 -0.02 0.08 -0.03 0.02 0.16 0.03 14 6 0.02 0.07 0.04 0.00 0.09 0.05 -0.02 0.03 0.00 15 1 -0.08 -0.15 -0.35 -0.02 -0.15 -0.44 0.05 0.03 -0.06 16 1 0.10 -0.34 0.06 0.14 -0.43 0.07 0.06 -0.10 0.00 31 32 33 A A A Frequencies -- 1918.3783 3272.8730 3665.6368 Red. masses -- 3.2652 1.3222 1.0614 Frc consts -- 7.0800 8.3444 8.4031 IR Inten -- 0.1204 0.0000 3.6059 IRC Coupling - 0.0010 8.3877 -0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.03 0.08 -0.05 0.01 0.01 0.04 -0.02 2 6 0.01 0.25 0.01 -0.03 0.01 -0.02 0.00 0.00 -0.01 3 1 -0.02 -0.02 -0.19 0.05 0.28 0.17 -0.14 -0.36 -0.18 4 1 0.04 0.27 0.07 -0.13 0.01 -0.34 0.06 -0.02 0.42 5 1 0.01 -0.31 0.01 0.07 0.00 0.15 0.05 0.00 0.12 6 6 -0.03 -0.15 -0.05 0.04 0.04 0.01 0.00 -0.02 -0.01 7 1 0.04 0.00 0.26 0.04 -0.27 0.16 -0.07 0.21 -0.11 8 1 -0.07 0.32 -0.10 -0.12 -0.01 -0.32 0.04 0.01 0.23 9 6 -0.03 0.15 -0.05 -0.04 0.04 -0.01 0.00 0.02 -0.01 10 6 0.00 -0.25 0.01 0.03 0.01 0.02 0.00 0.00 -0.01 11 1 0.04 0.00 0.26 -0.04 -0.27 -0.16 -0.07 -0.21 -0.10 12 1 -0.07 -0.32 -0.10 0.11 -0.01 0.32 0.04 -0.01 0.23 13 1 0.01 0.31 0.01 -0.07 0.00 -0.16 0.05 0.00 0.12 14 6 0.03 0.12 0.03 -0.08 -0.05 -0.01 0.01 -0.04 -0.02 15 1 -0.02 0.02 -0.19 -0.05 0.28 -0.17 -0.13 0.37 -0.18 16 1 0.04 -0.27 0.07 0.13 0.01 0.34 0.06 0.02 0.42 34 35 36 A A A Frequencies -- 3674.3415 3675.9029 3730.5558 Red. masses -- 1.0630 1.0654 1.0901 Frc consts -- 8.4554 8.4816 8.9387 IR Inten -- 7.7044 0.6288 0.5129 IRC Coupling - 0.0752 0.0021 0.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.05 3 1 -0.11 -0.30 -0.15 0.08 0.21 0.11 -0.05 -0.12 -0.06 4 1 0.05 -0.02 0.34 -0.03 0.01 -0.24 0.01 -0.01 0.08 5 1 0.00 0.00 0.00 0.02 0.00 0.05 0.25 0.00 0.62 6 6 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 7 1 0.11 -0.31 0.16 -0.12 0.37 -0.19 -0.04 0.11 -0.06 8 1 -0.06 -0.02 -0.35 0.07 0.02 0.42 0.01 0.01 0.07 9 6 0.00 0.03 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.05 11 1 -0.11 -0.31 -0.16 -0.13 -0.37 -0.19 0.04 0.11 0.06 12 1 0.06 -0.02 0.35 0.07 -0.03 0.42 -0.01 0.01 -0.08 13 1 0.00 0.00 0.00 0.02 0.00 0.05 -0.25 0.00 -0.62 14 6 -0.01 0.03 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 15 1 0.11 -0.29 0.15 0.08 -0.22 0.11 0.05 -0.12 0.06 16 1 -0.05 -0.02 -0.33 -0.03 -0.01 -0.25 -0.01 -0.01 -0.08 37 38 39 A A A Frequencies -- 3741.0893 3824.3755 3824.7388 Red. masses -- 1.0979 1.1191 1.1175 Frc consts -- 9.0531 9.6434 9.6316 IR Inten -- 7.1509 0.3051 0.6107 IRC Coupling - -0.0021 -0.0444 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.03 -0.05 0.02 0.04 0.06 2 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.14 0.38 0.19 -0.17 -0.45 -0.22 4 1 -0.01 0.00 -0.08 0.06 -0.03 0.44 -0.07 0.03 -0.53 5 1 0.25 0.00 0.64 0.01 0.00 0.04 -0.01 0.00 -0.03 6 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.01 -0.05 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 8 1 -0.02 0.00 -0.10 -0.01 0.00 -0.07 0.01 0.00 0.05 9 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.02 0.02 0.05 0.02 0.01 0.03 0.01 12 1 -0.02 0.00 -0.10 0.01 0.00 0.07 0.01 0.00 0.03 13 1 0.25 0.00 0.64 -0.02 0.00 -0.04 -0.01 0.00 -0.03 14 6 0.00 0.01 0.01 0.02 -0.04 0.06 0.02 -0.03 0.05 15 1 0.01 -0.03 0.01 -0.17 0.45 -0.22 -0.14 0.38 -0.19 16 1 -0.01 0.00 -0.08 -0.07 -0.03 -0.53 -0.06 -0.03 -0.45 40 41 A A Frequencies -- 3831.5941 3831.8059 Red. masses -- 1.1192 1.1183 Frc consts -- 9.6813 9.6738 IR Inten -- 0.2440 0.5742 IRC Coupling - 0.0608 0.0274 Atom AN X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.07 -0.03 0.00 0.01 0.01 4 1 -0.01 0.00 -0.06 0.00 0.00 0.02 5 1 -0.02 0.00 -0.06 0.01 0.00 0.01 6 6 0.02 -0.04 0.08 -0.01 0.02 -0.03 7 1 -0.18 0.55 -0.27 0.08 -0.23 0.12 8 1 -0.11 -0.04 -0.63 0.04 0.02 0.27 9 6 -0.01 -0.02 -0.03 -0.02 -0.04 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.23 0.11 0.19 0.55 0.27 12 1 0.05 -0.02 0.26 0.11 -0.04 0.64 13 1 0.01 0.00 0.03 0.02 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 -0.04 0.02 0.02 -0.05 0.03 16 1 0.01 0.00 0.03 0.01 0.00 0.05 Total Reaction Path Curvature (a.u.) : 8.5527 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.57678 447.04166 729.88775 X 0.99990 0.00167 0.01375 Y -0.00167 1.00000 -0.00003 Z -0.01375 0.00001 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22007 0.19375 0.11867 Rotational constants (GHZ): 4.58549 4.03708 2.47263 1 imaginary frequencies ignored. Zero-point vibrational energy 430830.5 (Joules/Mol) 102.97097 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.11 608.34 656.90 702.39 762.47 (Kelvin) 818.63 1290.79 1324.74 1345.65 1375.70 1405.48 1527.01 1651.49 1685.06 1720.80 1735.53 1745.16 1851.37 1869.23 1932.57 2081.25 2116.16 2138.06 2164.82 2399.28 2462.71 2603.22 2603.64 2619.62 2760.12 4708.93 5274.03 5286.55 5288.80 5367.43 5382.59 5502.42 5502.94 5512.80 5513.11 Zero-point correction= 0.164095 (Hartree/Particle) Thermal correction to Energy= 0.169014 Thermal correction to Enthalpy= 0.169958 Thermal correction to Gibbs Free Energy= 0.135831 Sum of electronic and zero-point Energies= -229.907078 Sum of electronic and thermal Energies= -229.902159 Sum of electronic and thermal Enthalpies= -229.901215 Sum of electronic and thermal Free Energies= -229.935342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.058 18.645 71.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 104.280 12.683 6.342 Vibration 1 0.654 1.789 1.851 Vibration 2 0.785 1.421 0.882 Vibration 3 0.815 1.346 0.776 Vibration 4 0.844 1.276 0.688 Vibration 5 0.885 1.184 0.587 Vibration 6 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.332758D-62 -62.477871 -143.860615 Total V=0 0.100065D+14 13.000282 29.934255 Vib (Bot) 0.887500D-75 -75.051832 -172.813229 Vib (Bot) 1 0.841766D+00 -0.074809 -0.172253 Vib (Bot) 2 0.414388D+00 -0.382593 -0.880953 Vib (Bot) 3 0.373591D+00 -0.427604 -0.984594 Vib (Bot) 4 0.340176D+00 -0.468297 -1.078293 Vib (Bot) 5 0.301801D+00 -0.520280 -1.197989 Vib (Bot) 6 0.270770D+00 -0.567400 -1.306486 Vib (V=0) 0.266883D+01 0.426321 0.981641 Vib (V=0) 1 0.147907D+01 0.169988 0.391411 Vib (V=0) 2 0.114940D+01 0.060470 0.139238 Vib (V=0) 3 0.112416D+01 0.050826 0.117032 Vib (V=0) 4 0.110475D+01 0.043263 0.099617 Vib (V=0) 5 0.108402D+01 0.035039 0.080680 Vib (V=0) 6 0.106861D+01 0.028819 0.066358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108163 11.761980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044038965 0.004915946 -0.010419889 2 6 0.007751606 -0.005153952 0.000256070 3 1 0.002909285 0.002788747 -0.000340085 4 1 0.002239778 0.000681120 0.004309651 5 1 0.001072910 -0.000172164 -0.003003987 6 6 -0.019042357 0.000414475 -0.007156760 7 1 0.002614110 -0.002942587 -0.000549505 8 1 0.001041545 -0.000464174 0.004068812 9 6 0.018974277 0.000346950 0.007152019 10 6 -0.007755825 -0.005075213 -0.000250187 11 1 -0.002569188 -0.002955374 0.000552813 12 1 -0.000998509 -0.000479145 -0.004085989 13 1 -0.001096225 -0.000133140 0.003001179 14 6 0.044050409 0.004715826 0.010415061 15 1 -0.002865388 0.002806994 0.000347909 16 1 -0.002287464 0.000705692 -0.004297111 ------------------------------------------------------------------- Cartesian Forces: Max 0.044050409 RMS 0.010517613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044039( 1) 0.004916( 17) -0.010420( 33) 2 C 0.007752( 2) -0.005154( 18) 0.000256( 34) 3 H 0.002909( 3) 0.002789( 19) -0.000340( 35) 4 H 0.002240( 4) 0.000681( 20) 0.004310( 36) 5 H 0.001073( 5) -0.000172( 21) -0.003004( 37) 6 C -0.019042( 6) 0.000414( 22) -0.007157( 38) 7 H 0.002614( 7) -0.002943( 23) -0.000550( 39) 8 H 0.001042( 8) -0.000464( 24) 0.004069( 40) 9 C 0.018974( 9) 0.000347( 25) 0.007152( 41) 10 C -0.007756( 10) -0.005075( 26) -0.000250( 42) 11 H -0.002569( 11) -0.002955( 27) 0.000553( 43) 12 H -0.000999( 12) -0.000479( 28) -0.004086( 44) 13 H -0.001096( 13) -0.000133( 29) 0.003001( 45) 14 C 0.044050( 14) 0.004716( 30) 0.010415( 46) 15 H -0.002865( 15) 0.002807( 31) 0.000348( 47) 16 H -0.002287( 16) 0.000706( 32) -0.004297( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044050409 RMS 0.010517613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93745 Z1 -0.18749 0.02503 0.88076 X2 -0.10166 0.10247 0.07523 0.37629 Y2 -0.06568 -0.34467 -0.12296 0.00288 0.85193 Z2 0.06430 -0.14186 -0.21088 -0.30007 -0.01647 X3 -0.08250 -0.12749 0.06561 0.00834 0.03115 Y3 -0.10852 -0.36626 0.14364 -0.01716 -0.01896 Z3 0.06701 0.13950 -0.15391 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04800 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02426 -0.47557 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15203 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00860 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04607 -0.00322 0.00303 0.07727 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18667 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82879 X3 -0.00879 0.09345 Y3 0.01810 0.11497 0.37576 Z3 0.01087 -0.06412 -0.15082 0.14435 X4 0.02059 -0.00110 0.00394 0.01287 0.06170 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42030 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22442 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00661 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02548 0.48452 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07897 Z5 -0.00159 0.00065 -0.15725 -0.00078 0.42899 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03959 -0.00596 X7 0.00042 0.00064 -0.00560 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00333 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00131 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10350 Y6 -0.09084 0.96866 Z6 -0.20298 -0.03784 0.88227 X7 -0.07429 0.11799 0.06161 0.08374 Y7 0.09877 -0.37319 -0.14727 -0.10554 0.38241 Z7 0.06388 -0.14346 -0.15627 -0.06055 0.15463 X8 -0.03674 0.01363 0.06385 -0.00128 -0.00374 Y8 -0.00276 -0.08385 0.02020 0.00319 0.00873 Z8 0.08104 0.02525 -0.47304 -0.00149 0.00911 X9 0.18203 0.09748 -0.00321 -0.01869 -0.00114 Y9 -0.09868 -0.07441 -0.00035 0.01593 0.00088 Z9 -0.00322 0.00038 -0.04457 0.00508 -0.00030 X10 -0.03418 -0.00248 0.00658 -0.00074 0.00082 Y10 0.18923 0.07638 -0.00539 -0.00869 -0.00046 Z10 0.00828 0.00930 0.00230 -0.00208 -0.00024 X11 -0.01872 -0.01582 0.00508 0.00145 -0.00026 Y11 0.00125 0.00096 0.00027 0.00026 0.00048 Z11 -0.00782 -0.00676 0.00190 0.00043 -0.00004 X12 -0.02697 -0.01125 -0.01897 0.00215 -0.00059 Y12 -0.00120 -0.00093 -0.00038 0.00030 0.00020 Z12 -0.00686 -0.00323 -0.00328 0.00102 0.00014 X13 0.00033 0.00076 0.00005 -0.00006 -0.00013 Y13 -0.00092 0.00021 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00189 0.00040 0.00031 0.00017 X14 -0.13613 -0.07588 0.00985 0.00747 -0.00008 Y14 -0.07780 -0.04534 0.00304 0.00466 0.00192 Z14 0.00968 0.00316 -0.00026 -0.00045 0.00034 X15 0.00761 0.00496 -0.00028 -0.00043 -0.00033 Y15 0.00007 0.00197 0.00028 -0.00029 -0.00020 Z15 0.00364 0.00229 0.00008 -0.00023 -0.00016 X16 0.01228 0.00810 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14629 X8 0.01096 0.06477 Y8 -0.03475 0.00459 0.07293 Z8 -0.00533 -0.07463 -0.02578 0.48108 X9 -0.00780 -0.02692 0.00133 -0.00686 0.10447 Y9 0.00680 0.01138 -0.00099 0.00326 0.09528 Z9 0.00190 -0.01898 0.00048 -0.00329 -0.20265 X10 -0.00058 0.00148 0.00203 0.00074 -0.09974 Y10 -0.00380 -0.01759 0.00053 -0.00516 -0.06535 Z10 -0.00101 -0.00402 0.00148 0.00102 0.06896 X11 0.00043 0.00215 -0.00031 0.00102 -0.07551 Y11 0.00004 0.00058 0.00020 -0.00015 -0.10040 Z11 -0.00002 0.00030 -0.00040 0.00069 0.06464 X12 0.00030 -0.00178 -0.00010 0.00018 -0.03674 Y12 0.00040 0.00010 0.00015 -0.00009 0.00248 Z12 0.00069 0.00018 0.00008 0.00013 0.08075 X13 0.00005 0.00016 -0.00030 0.00006 0.00034 Y13 0.00003 0.00020 0.00005 0.00007 0.01254 Z13 0.00016 0.00023 0.00009 -0.00016 0.00300 X14 0.00351 0.01270 -0.00008 0.00323 0.14325 Y14 0.00221 0.00866 0.00064 0.00072 0.07286 Z14 0.00004 -0.00002 -0.00008 -0.00040 -0.01785 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00439 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00412 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00005 X16 -0.00051 -0.00123 -0.00004 -0.00014 -0.01781 Y16 -0.00005 -0.00004 -0.00005 0.00006 -0.00121 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00253 Y9 Z9 X10 Y10 Z10 Y9 0.96774 Z9 0.03889 0.88244 X10 0.10509 0.07991 0.37623 Y10 -0.38222 -0.13962 -0.00048 0.85202 Z10 -0.15817 -0.22447 -0.29996 0.01795 0.82895 X11 -0.11965 0.06240 0.00837 0.03053 -0.00789 Y11 -0.37202 0.14691 -0.01679 -0.01837 0.01846 Z11 0.14310 -0.15625 -0.00720 -0.01269 0.01161 X12 -0.01390 0.06356 -0.00376 0.02342 0.01980 Y12 -0.08377 -0.02044 0.00545 0.00483 -0.03796 Z12 -0.02559 -0.47316 -0.00251 0.00941 -0.00311 X13 -0.00100 0.01097 -0.10135 -0.00059 0.13733 Y13 0.00332 -0.03966 -0.00015 -0.08024 -0.00096 Z13 0.00832 -0.00597 0.15198 -0.00165 -0.42037 X14 -0.07077 -0.01788 -0.10188 0.06447 0.06503 Y14 -0.09044 0.00863 -0.10366 -0.34443 0.14153 Z14 -0.00853 0.01978 0.07586 0.12265 -0.21090 X15 0.00166 0.00575 0.00827 -0.03131 -0.00887 Y15 -0.00425 0.00328 0.01704 -0.01889 -0.01805 Z15 0.00464 -0.00014 -0.00783 0.01194 0.01087 X16 0.00924 -0.00107 -0.00360 -0.02211 0.02077 Y16 0.00192 -0.00043 -0.00377 0.00412 0.03824 Z16 0.00108 0.00156 -0.00237 -0.00794 -0.00362 X11 Y11 Z11 X12 Y12 X11 0.08489 Y11 0.10717 0.38130 Z11 -0.06138 -0.15428 0.14626 X12 -0.00128 0.00379 0.01114 0.06465 Y12 -0.00312 0.00872 0.03470 -0.00452 0.07296 Z12 -0.00154 -0.00910 -0.00533 -0.07435 0.02609 X13 -0.00560 0.00072 -0.00333 0.00824 0.00075 Y13 -0.00084 0.00240 0.00040 0.00339 -0.00542 Z13 -0.00271 0.00069 0.00063 0.00438 -0.00158 X14 -0.00226 0.00420 0.00083 -0.01925 0.00096 Y14 -0.00204 -0.00427 -0.00449 -0.00935 0.00191 Z14 0.00622 -0.00301 0.00006 -0.00165 0.00037 X15 0.00084 -0.00044 0.00001 0.00059 0.00035 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00035 Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48120 X13 0.00202 0.09495 Y13 -0.00071 -0.00008 0.07896 Z13 0.00082 -0.15720 0.00151 0.42905 X14 -0.00322 0.00065 -0.01208 0.00266 0.11582 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10527 Z14 0.00152 0.01103 0.03917 -0.00609 -0.18788 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10725 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06634 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03532 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06503 Y14 Z14 X15 Y15 Z15 Y14 0.93853 Z14 -0.02410 0.88052 X15 0.12624 0.06491 0.09241 Y15 -0.36749 -0.14382 -0.11371 0.37697 Z15 -0.13966 -0.15374 -0.06338 0.15099 0.14416 X16 0.01426 0.04832 -0.00112 -0.00389 0.01270 Y16 -0.08298 0.01976 0.00125 0.00861 -0.03523 Z16 0.02379 -0.47550 -0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48445 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.87882 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82563 0.00000 0.00000 0.00000 0.00000 1.82563 Y1 2.27970 0.00000 0.00000 0.00000 0.00000 2.27970 Z1 0.48125 0.00000 0.00000 0.00000 0.00000 0.48125 X2 2.67042 0.00000 0.00000 0.00000 0.00000 2.67042 Y2 -0.01508 0.00000 0.00000 0.00000 0.00000 -0.01508 Z2 -0.52482 0.00000 0.00000 0.00000 0.00000 -0.52482 X3 2.47746 0.00000 0.00000 0.00000 0.00000 2.47746 Y3 4.01556 0.00000 0.00000 0.00000 0.00000 4.01556 Z3 -0.37395 0.00000 0.00000 0.00000 0.00000 -0.37395 X4 1.57849 0.00000 0.00000 0.00000 0.00000 1.57849 Y4 2.41481 0.00000 0.00000 0.00000 0.00000 2.41481 Z4 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 X5 3.41145 0.00000 0.00000 0.00000 0.00000 3.41145 Y5 -0.01125 0.00000 0.00000 0.00000 0.00000 -0.01125 Z5 -2.42451 0.00000 0.00000 0.00000 0.00000 -2.42451 X6 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 Y6 -2.27973 0.00000 0.00000 0.00000 0.00000 -2.27973 Z6 0.48617 0.00000 0.00000 0.00000 0.00000 0.48617 X7 2.44902 0.00000 0.00000 0.00000 0.00000 2.44902 Y7 -4.03043 0.00000 0.00000 0.00000 0.00000 -4.03043 Z7 -0.37886 0.00000 0.00000 0.00000 0.00000 -0.37886 X8 1.53887 0.00000 0.00000 0.00000 0.00000 1.53887 Y8 -2.41760 0.00000 0.00000 0.00000 0.00000 -2.41760 Z8 2.49470 0.00000 0.00000 0.00000 0.00000 2.49470 X9 -1.86834 0.00000 0.00000 0.00000 0.00000 -1.86834 Y9 -2.27071 0.00000 0.00000 0.00000 0.00000 -2.27071 Z9 -0.48621 0.00000 0.00000 0.00000 0.00000 -0.48621 X10 -2.67039 0.00000 0.00000 0.00000 0.00000 -2.67039 Y10 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Z10 0.52500 0.00000 0.00000 0.00000 0.00000 0.52500 X11 -2.47009 0.00000 0.00000 0.00000 0.00000 -2.47009 Y11 -4.01820 0.00000 0.00000 0.00000 0.00000 -4.01820 Z11 0.37863 0.00000 0.00000 0.00000 0.00000 0.37863 X12 -1.55183 0.00000 0.00000 0.00000 0.00000 -1.55183 Y12 -2.40978 0.00000 0.00000 0.00000 0.00000 -2.40978 Z12 -2.49486 0.00000 0.00000 0.00000 0.00000 -2.49486 X13 -3.41104 0.00000 0.00000 0.00000 0.00000 -3.41104 Y13 0.00499 0.00000 0.00000 0.00000 0.00000 0.00499 Z13 2.42483 0.00000 0.00000 0.00000 0.00000 2.42483 X14 -1.81410 0.00000 0.00000 0.00000 0.00000 -1.81410 Y14 2.28827 0.00000 0.00000 0.00000 0.00000 2.28827 Z14 -0.48123 0.00000 0.00000 0.00000 0.00000 -0.48123 X15 -2.45810 0.00000 0.00000 0.00000 0.00000 -2.45810 Y15 4.02754 0.00000 0.00000 0.00000 0.00000 4.02754 Z15 0.37298 0.00000 0.00000 0.00000 0.00000 0.37298 X16 -1.56525 0.00000 0.00000 0.00000 0.00000 -1.56525 Y16 2.42129 0.00000 0.00000 0.00000 0.00000 2.42129 Z16 -2.50150 0.00000 0.00000 0.00000 0.00000 -2.50150 Item Value Threshold Pt 3 Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in energy=-1.762912D-14 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0078 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0005 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0003 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0003 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.06765 NET REACTION COORDINATE UP TO THIS POINT = 0.17224 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 10 ---------------------------------------------------------------------- IRCMax TRANSITION STATE OPTIMIZATION ---------------------------------------------------------------------- IRCMax Energy= -230.069264 Rx coord=-.004061 Item Value Threshold IRCMax Converged? Maximum Displacement 0.000675 0.000900 yes RMS Displacement 0.000041 0.000600 yes Predicted change in energy= 3.871657D-06 ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0078 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0005 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0003 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0003 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ ---------------------------------------------------------------------- ---------------------------------------------------------------------- Summary of IRCMax reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- LowLevel RX.COORD HighLeve X1 Y1 1 -230.07065 -0.08091-230.07065 0.98066 1.20323 2 -230.06927 0.00000-230.06927 0.98030 1.20377 3 -230.07117 0.08612-230.07117 0.96608 1.20636 4 -230.07117 0.17224-230.07117 0.96608 1.20636 Z1 X2 Y2 Z2 X3 1 0.25650 1.41318 -0.00186 -0.27771 1.30686 2 0.25692 1.41244 -0.00331 -0.27774 1.30584 3 0.25466 1.41313 -0.00798 -0.27772 1.31101 4 0.25466 1.41313 -0.00798 -0.27772 1.31101 Y3 Z3 X4 Y4 Z4 1 2.12639 -0.19990 0.82167 1.27560 1.32094 2 2.12261 -0.19856 0.82623 1.27599 1.31757 3 2.12494 -0.19788 0.83530 1.27786 1.32376 4 2.12494 -0.19788 0.83530 1.27786 1.32377 X5 Y5 Z5 X6 Y6 1 1.80529 -0.00268 -1.28309 0.96777 -1.20944 2 1.80412 -0.00419 -1.27976 0.97413 -1.20852 3 1.80526 -0.00595 -1.28299 0.98266 -1.20638 4 1.80526 -0.00595 -1.28300 0.98266 -1.20638 Z6 X7 Y7 Z7 X8 1 0.25536 1.30035 -2.13161 -0.19847 0.82818 2 0.25660 1.29521 -2.12899 -0.19884 0.81986 3 0.25727 1.29596 -2.13281 -0.20048 0.81433 4 0.25727 1.29597 -2.13281 -0.20048 0.81433 Y8 Z8 X9 Y9 Z9 1 -1.28175 1.32334 -0.97381 -1.20474 -0.25538 2 -1.28001 1.31732 -0.98016 -1.20379 -0.25662 3 -1.27934 1.32013 -0.98869 -1.20161 -0.25729 4 -1.27934 1.32014 -0.98869 -1.20161 -0.25729 X10 Y10 Z10 X11 Y11 1 -1.41313 0.00499 0.27781 -1.31147 -2.12510 2 -1.41240 0.00353 0.27784 -1.30639 -2.12249 3 -1.41311 -0.00114 0.27782 -1.30711 -2.12633 4 -1.41311 -0.00114 0.27782 -1.30711 -2.12634 Z11 X12 Y12 Z12 X13 1 0.19835 -0.83505 -1.27753 -1.32341 -1.80507 2 0.19872 -0.82677 -1.27582 -1.31738 -1.80387 3 0.20036 -0.82119 -1.27520 -1.32021 -1.80504 4 0.20036 -0.82119 -1.27520 -1.32022 -1.80504 Y13 Z13 X14 Y14 Z14 1 0.00592 1.28325 -0.97457 1.20784 -0.25649 2 0.00436 1.27993 -0.97421 1.20837 -0.25692 3 0.00264 1.28316 -0.95998 1.21090 -0.25466 4 0.00264 1.28316 -0.95998 1.21090 -0.25466 X15 Y15 Z15 X16 Y16 1 -1.29660 2.13271 0.19940 -0.81470 1.27897 2 -1.29564 2.12892 0.19805 -0.81919 1.27936 3 -1.30077 2.13128 0.19737 -0.82829 1.28129 4 -1.30077 2.13128 0.19737 -0.82829 1.28129 Z16 1 -1.32089 2 -1.31754 3 -1.32373 4 -1.32374 ---------------------------------------------------------------------- Total number of gradient calculations: 19 Total number of points: 3 Average number of gradient calculations: 6.33333 ---------------------------------------------------------------------- Start of Gaussian Input File: %Chk=Step1 #P SCF=Tight RHF/STO-3G Title Card Required IRC Step 1 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12490598 Y1=0.9806601 Z1=1.20323208 X2=0.25650021 Y2=1.41317822 Z2=-0.0018564 X3=-0.27771447 Y3=1.30685704 Z3=2.12638609 X4=-0.19989819 Y4=0.82167255 Z4=1.27559874 X5=1.32093563 Y5=1.80528724 Z5=-0.00267628 X6=-1.28308822 Y6=0.96777147 Z6=-1.20944484 X7=0.25535568 Y7=1.30035443 Z7=-2.13160896 X8=-0.19846866 Y8=0.82818015 Z8=-1.2817469 X9=1.32334145 Y9=-0.97380987 Z9=-1.20474228 X10=-0.25537693 Y10=-1.41313035 Z10=0.00498541 X11=0.27781377 Y11=-1.31146782 Z11=-2.1251011 X12=0.19835345 Y12=-0.83504933 Z12=-1.27752728 X13=-1.32341373 Y13=-1.80507339 Z13=0.00591774 X14=1.2832457 Y14=-0.97457454 Z14=1.20784016 X15=-0.25649442 Y15=-1.29659556 Z15=2.13270756 X16=0.19940167 Y16=-0.81470264 Z16=1.27896968 --Link1-- %Chk=Step2 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 2 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12489321 Y1=0.98029739 Z1=1.2037653 X2=0.25692426 Y2=1.41243675 Z2=-0.00330547 X3=-0.27774402 Y3=1.30584315 Z3=2.12261146 X4=-0.19856452 Y4=0.8262288 Z4=1.27599137 X5=1.31756702 Y5=1.804116 Z5=-0.0041877 X6=-1.27976357 Y6=0.97413493 Z6=-1.20852386 X7=0.25660291 Y7=1.29521074 Z7=-2.12899236 X8=-0.19884018 Y8=0.81985769 Z8=-1.2800134 X9=1.31732263 Y9=-0.98016283 Z9=-1.20379361 X10=-0.25662367 Y10=-1.41239756 Z10=0.00352873 X11=0.27784274 Y11=-1.30639045 Z11=-2.12248657 X12=0.19871682 Y12=-0.8267698 Z12=-1.27581848 X13=-1.31738179 Y13=-1.80387261 Z13=0.00436157 X14=1.279929 Y14=-0.97420787 Z14=1.20837025 X15=-0.25691759 Y15=-1.29563976 Z15=2.12892263 X16=0.1980502 Y16=-0.8191886 Z16=1.27936337 --Link1-- %Chk=Step3 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 3 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96607651 Z1=1.20636451 X2=0.25466441 Y2=1.41312781 Z2=-0.00798275 X3=-0.27772137 Y3=1.31101104 Z3=2.12493794 X4=-0.19788082 Y4=0.83530008 Z4=1.27786395 X5=1.32375971 Y5=1.80526162 Z5=-0.00595135 X6=-1.28299021 Y6=0.98266156 Z6=-1.20637896 X7=0.25727285 Y7=1.29596351 Z7=-2.13280538 X8=-0.20047966 Y8=0.8143332 Z8=-1.27933865 X9=1.32012666 Y9=-0.98868649 Z9=-1.20160654 X10=-0.25729378 Y10=-1.41310887 Z10=-0.00114172 X11=0.27782054 Y11=-1.30711039 Z11=-2.12633074 X12=0.20035651 Y12=-0.82119305 Z12=-1.2751988 X13=-1.32021114 Y13=-1.80504015 Z13=0.00263884 X14=1.28315712 Y14=-0.95997537 Z14=1.21090179 X15=-0.25465667 Y15=-1.30076858 Z15=2.13127713 X16=0.1973666 Y16=-0.82829484 Z16=1.28128973 --Link1-- %Chk=Step4 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 4 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96608046 Z1=1.20636332 X2=0.25466483 Y2=1.41312785 Z2=-0.00798166 X3=-0.27772101 Y3=1.31101457 Z3=2.12494496 X4=-0.19788441 Y4=0.83529877 Z4=1.27786428 X5=1.32376919 Y5=1.80526353 Z5=-0.00595089 X6=-1.28299633 Y6=0.98266019 Z6=-1.20637888 X7=0.2572726 Y7=1.29596713 Z7=-2.13281203 X8=-0.20048291 Y8=0.81433418 Z8=-1.27933954 X9=1.32013639 Y9=-0.98868511 Z9=-1.20160646 X10=-0.25729353 Y10=-1.41310891 Z10=-0.00114064 X11=0.27782018 Y11=-1.30711405 Z11=-2.12633739 X12=0.20035976 Y12=-0.82119402 Z12=-1.2751997 X13=-1.32022094 Y13=-1.80504208 Z13=0.00263932 X14=1.28316325 Y14=-0.95997932 Z14=1.21090061 X15=-0.2546571 Y15=-1.30077208 Z15=2.13128417 X16=0.19737017 Y16=-0.82829354 Z16=1.28129005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966080 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124945 -0.197884 4 4 H 0 0.835299 1.277864 1.323769 5 5 H 0 1.805264 -0.005951 -1.282996 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132812 -0.200483 8 8 H 0 0.814334 -1.279340 1.320136 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126337 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320221 13 13 H 0 -1.805042 0.002639 1.283163 14 14 C 0 -0.959979 1.210901 -0.254657 15 15 H 0 -1.300772 2.131284 0.197370 16 16 H 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966080 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124945 -0.197884 4 1 0 0.835299 1.277864 1.323769 5 1 0 1.805264 -0.005951 -1.282996 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132812 -0.200483 8 1 0 0.814334 -1.279340 1.320136 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126337 0.200360 12 1 0 -0.821194 -1.275200 -1.320221 13 1 0 -1.805042 0.002639 1.283163 14 6 0 -0.959979 1.210901 -0.254657 15 1 0 -1.300772 2.131284 0.197370 16 1 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136861 0.000000 4 H 1.079444 2.133555 1.805348 0.000000 5 H 2.130337 1.079052 2.441816 3.063371 0.000000 6 C 2.412801 1.381187 3.378269 2.707507 2.118993 7 H 3.386160 2.129459 4.257784 3.764077 2.440237 8 H 2.708685 2.127922 3.760350 2.557292 3.062639 9 C 3.143490 2.682138 4.044514 3.460412 3.207461 10 C 2.668172 2.880328 3.488178 2.790197 3.576883 11 H 4.034508 3.480763 5.008652 4.176191 4.047626 12 H 3.439879 2.772155 4.167366 4.031475 2.917303 13 H 3.191533 3.576743 4.050616 2.932447 4.429397 14 C 1.992269 2.667929 2.448696 2.391430 3.191360 15 H 2.448955 3.488183 2.641533 2.561230 4.050520 16 H 2.390972 2.789327 2.560457 3.126795 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079805 0.000000 8 H 1.078581 1.809052 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480214 2.771591 1.381159 0.000000 11 H 2.468325 2.633771 2.543983 1.079801 2.129248 12 H 2.397314 2.543950 3.105875 1.078556 2.127751 13 H 3.207095 4.046927 2.916499 2.118880 1.079046 14 C 3.143113 4.033936 3.439398 2.412679 1.399251 15 H 4.044459 5.008379 4.167329 3.378206 2.136897 16 H 3.459428 4.174958 4.030524 2.706992 2.133454 11 12 13 14 15 11 H 0.000000 12 H 1.809066 0.000000 13 H 2.439864 3.062424 0.000000 14 C 3.385956 2.708391 2.130474 0.000000 15 H 4.257627 3.759948 2.442205 1.080543 0.000000 16 H 3.763518 2.556502 3.063482 1.079458 1.805407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324316 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132853 -0.199617 8 1 0 -0.813406 1.279354 1.320680 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126266 0.199504 12 1 0 0.820376 1.275155 -1.320758 13 1 0 1.805891 -0.002736 1.281969 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131355 0.196501 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854869 4.0370761 2.4726284 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163750764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 1 cycles Convg = 0.1629D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044038982 0.004915956 -0.010419889 2 6 0.007751607 -0.005153969 0.000256073 3 1 0.002909286 0.002788747 -0.000340084 4 1 0.002239780 0.000681120 0.004309651 5 1 0.001072911 -0.000172164 -0.003003989 6 6 -0.019042346 0.000414479 -0.007156760 7 1 0.002614109 -0.002942585 -0.000549504 8 1 0.001041543 -0.000464174 0.004068809 9 6 0.018974265 0.000346954 0.007152019 10 6 -0.007755825 -0.005075230 -0.000250190 11 1 -0.002569186 -0.002955372 0.000552812 12 1 -0.000998508 -0.000479145 -0.004085986 13 1 -0.001096226 -0.000133140 0.003001181 14 6 0.044050426 0.004715837 0.010415060 15 1 -0.002865389 0.002806993 0.000347908 16 1 -0.002287466 0.000705691 -0.004297111 ------------------------------------------------------------------- Cartesian Forces: Max 0.044050426 RMS 0.010517616 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044039( 1) 0.004916( 17) -0.010420( 33) 2 C 0.007752( 2) -0.005154( 18) 0.000256( 34) 3 H 0.002909( 3) 0.002789( 19) -0.000340( 35) 4 H 0.002240( 4) 0.000681( 20) 0.004310( 36) 5 H 0.001073( 5) -0.000172( 21) -0.003004( 37) 6 C -0.019042( 6) 0.000414( 22) -0.007157( 38) 7 H 0.002614( 7) -0.002943( 23) -0.000550( 39) 8 H 0.001042( 8) -0.000464( 24) 0.004069( 40) 9 C 0.018974( 9) 0.000347( 25) 0.007152( 41) 10 C -0.007756( 10) -0.005075( 26) -0.000250( 42) 11 H -0.002569( 11) -0.002955( 27) 0.000553( 43) 12 H -0.000999( 12) -0.000479( 28) -0.004086( 44) 13 H -0.001096( 13) -0.000133( 29) 0.003001( 45) 14 C 0.044050( 14) 0.004716( 30) 0.010415( 46) 15 H -0.002865( 15) 0.002807( 31) 0.000348( 47) 16 H -0.002287( 16) 0.000706( 32) -0.004297( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044050426 RMS 0.010517616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93745 Z1 -0.18749 0.02503 0.88076 X2 -0.10166 0.10247 0.07523 0.37629 Y2 -0.06568 -0.34467 -0.12296 0.00288 0.85193 Z2 0.06430 -0.14186 -0.21088 -0.30007 -0.01647 X3 -0.08250 -0.12749 0.06561 0.00834 0.03115 Y3 -0.10852 -0.36626 0.14364 -0.01716 -0.01896 Z3 0.06701 0.13950 -0.15391 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04800 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02426 -0.47557 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15203 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00860 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04607 -0.00322 0.00303 0.07727 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18667 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82879 X3 -0.00879 0.09345 Y3 0.01810 0.11497 0.37576 Z3 0.01087 -0.06412 -0.15082 0.14435 X4 0.02059 -0.00110 0.00394 0.01287 0.06170 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42030 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22442 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00661 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02548 0.48452 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07897 Z5 -0.00159 0.00065 -0.15725 -0.00078 0.42899 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03959 -0.00596 X7 0.00042 0.00064 -0.00560 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00333 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00131 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10350 Y6 -0.09084 0.96866 Z6 -0.20298 -0.03784 0.88227 X7 -0.07429 0.11799 0.06161 0.08374 Y7 0.09877 -0.37319 -0.14727 -0.10554 0.38241 Z7 0.06388 -0.14346 -0.15627 -0.06055 0.15463 X8 -0.03674 0.01363 0.06385 -0.00128 -0.00374 Y8 -0.00276 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Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48120 X13 0.00202 0.09495 Y13 -0.00071 -0.00008 0.07896 Z13 0.00082 -0.15720 0.00151 0.42905 X14 -0.00322 0.00065 -0.01208 0.00266 0.11582 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10527 Z14 0.00152 0.01103 0.03917 -0.00609 -0.18788 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10725 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06634 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03532 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06503 Y14 Z14 X15 Y15 Z15 Y14 0.93853 Z14 -0.02410 0.88052 X15 0.12624 0.06491 0.09241 Y15 -0.36749 -0.14382 -0.11371 0.37697 Z15 -0.13966 -0.15374 -0.06338 0.15099 0.14416 X16 0.01426 0.04832 -0.00112 -0.00389 0.01270 Y16 -0.08298 0.01976 0.00125 0.00861 -0.03523 Z16 0.02379 -0.47550 -0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48445 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 129.64691 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 28 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82563 0.00000 0.00000 0.00288 0.00288 1.82851 Y1 2.27970 0.00000 0.00000 0.00013 0.00013 2.27982 Z1 0.48125 0.00000 0.00000 0.00091 0.00091 0.48216 X2 2.67042 0.00000 0.00000 -0.00023 -0.00023 2.67019 Y2 -0.01508 0.00000 0.00000 0.00033 0.00033 -0.01476 Z2 -0.52482 0.00000 0.00000 -0.00036 -0.00036 -0.52518 X3 2.47746 0.00000 0.00000 0.00502 0.00502 2.48247 Y3 4.01556 0.00000 0.00000 0.00227 0.00227 4.01784 Z3 -0.37395 0.00000 0.00000 0.00088 0.00088 -0.37306 X4 1.57849 0.00000 0.00000 0.00515 0.00515 1.58363 Y4 2.41481 0.00000 0.00000 0.00085 0.00085 2.41567 Z4 2.50156 0.00000 0.00000 0.00416 0.00416 2.50572 X5 3.41145 0.00000 0.00000 0.00050 0.00050 3.41195 Y5 -0.01125 0.00000 0.00000 -0.00030 -0.00030 -0.01154 Z5 -2.42451 0.00000 0.00000 -0.00265 -0.00265 -2.42716 X6 1.85696 0.00000 0.00000 0.00100 0.00100 1.85796 Y6 -2.27973 0.00000 0.00000 -0.00047 -0.00047 -2.28020 Z6 0.48617 0.00000 0.00000 0.00066 0.00066 0.48683 X7 2.44902 0.00000 0.00000 0.00449 0.00449 2.45352 Y7 -4.03043 0.00000 0.00000 -0.00243 -0.00243 -4.03286 Z7 -0.37886 0.00000 0.00000 0.00078 0.00078 -0.37808 X8 1.53887 0.00000 0.00000 0.00327 0.00327 1.54214 Y8 -2.41760 0.00000 0.00000 -0.00058 -0.00058 -2.41818 Z8 2.49470 0.00000 0.00000 0.00395 0.00395 2.49865 X9 -1.86834 0.00000 0.00000 -0.00100 -0.00100 -1.86934 Y9 -2.27071 0.00000 0.00000 -0.00047 -0.00047 -2.27118 Z9 -0.48621 0.00000 0.00000 -0.00066 -0.00066 -0.48687 X10 -2.67039 0.00000 0.00000 0.00023 0.00023 -2.67015 Y10 -0.00216 0.00000 0.00000 0.00032 0.00032 -0.00183 Z10 0.52500 0.00000 0.00000 0.00036 0.00036 0.52537 X11 -2.47009 0.00000 0.00000 -0.00438 -0.00438 -2.47447 Y11 -4.01820 0.00000 0.00000 -0.00245 -0.00245 -4.02065 Z11 0.37863 0.00000 0.00000 -0.00077 -0.00077 0.37785 X12 -1.55183 0.00000 0.00000 -0.00318 -0.00318 -1.55501 Y12 -2.40978 0.00000 0.00000 -0.00060 -0.00060 -2.41038 Z12 -2.49486 0.00000 0.00000 -0.00396 -0.00396 -2.49881 X13 -3.41104 0.00000 0.00000 -0.00055 -0.00055 -3.41158 Y13 0.00499 0.00000 0.00000 -0.00023 -0.00023 0.00475 Z13 2.42483 0.00000 0.00000 0.00264 0.00264 2.42747 X14 -1.81410 0.00000 0.00000 -0.00288 -0.00288 -1.81698 Y14 2.28827 0.00000 0.00000 0.00014 0.00014 2.28841 Z14 -0.48123 0.00000 0.00000 -0.00091 -0.00091 -0.48214 X15 -2.45810 0.00000 0.00000 -0.00494 -0.00494 -2.46305 Y15 4.02754 0.00000 0.00000 0.00230 0.00230 4.02985 Z15 0.37298 0.00000 0.00000 -0.00085 -0.00085 0.37212 X16 -1.56525 0.00000 0.00000 -0.00524 -0.00524 -1.57049 Y16 2.42129 0.00000 0.00000 0.00091 0.00091 2.42220 Z16 -2.50150 0.00000 0.00000 -0.00416 -0.00416 -2.50566 Item Value Threshold Pt 4 Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in energy=-2.052975D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.967604 1.206431 0.255146 2 2 C 0 1.413004 -0.007809 -0.277913 3 3 H 0 1.313669 2.126147 -0.197417 4 4 H 0 0.838022 1.278317 1.325970 5 5 H 0 1.805528 -0.006108 -1.284400 6 6 C 0 0.983191 -1.206628 0.257621 7 7 H 0 1.298345 -2.134097 -0.200071 8 8 H 0 0.816064 -1.279648 1.322228 9 9 C 0 -0.989213 -1.201855 -0.257642 10 10 C 0 -1.412985 -0.000970 0.278012 11 11 H 0 -1.309432 -2.127635 0.199952 12 12 H 0 -0.822877 -1.275518 -1.322314 13 13 H 0 -1.805330 0.002515 1.284560 14 14 C 0 -0.961503 1.210975 -0.255138 15 15 H 0 -1.303388 2.132502 0.196918 16 16 H 0 -0.831068 1.281774 -1.325938 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967604 1.206431 0.255146 2 6 0 1.413004 -0.007809 -0.277913 3 1 0 1.313669 2.126147 -0.197417 4 1 0 0.838022 1.278317 1.325970 5 1 0 1.805528 -0.006108 -1.284400 6 6 0 0.983191 -1.206628 0.257621 7 1 0 1.298345 -2.134097 -0.200071 8 1 0 0.816064 -1.279648 1.322228 9 6 0 -0.989213 -1.201855 -0.257642 10 6 0 -1.412985 -0.000970 0.278012 11 1 0 -1.309432 -2.127635 0.199952 12 1 0 -0.822877 -1.275518 -1.322314 13 1 0 -1.805330 0.002515 1.284560 14 6 0 -0.961503 1.210975 -0.255138 15 1 0 -1.303388 2.132502 0.196918 16 1 0 -0.831068 1.281774 -1.325938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398897 0.000000 3 H 1.081875 2.137783 0.000000 4 H 1.081029 2.134752 1.807143 0.000000 5 H 2.131330 1.080321 2.443352 3.065917 0.000000 6 C 2.413110 1.381558 3.379891 2.708762 2.120216 7 H 3.387586 2.130799 4.260273 3.766334 2.441586 8 H 2.709652 2.129404 3.762495 2.558061 3.065200 9 C 3.145143 2.682685 4.047529 3.463794 3.208523 10 C 2.669371 2.880158 3.490745 2.793174 3.577707 11 H 4.037813 3.483341 5.013304 4.180906 4.050574 12 H 3.443004 2.774351 4.171516 4.036591 2.919136 13 H 3.193473 3.577583 4.053915 2.935421 4.431471 14 C 1.995461 2.669126 2.453014 2.396399 3.193295 15 H 2.453243 3.490728 2.646606 2.567105 4.053802 16 H 2.395982 2.792354 2.566403 3.133447 2.934622 6 7 8 9 10 6 C 0.000000 7 H 1.081205 0.000000 8 H 1.080116 1.811097 0.000000 9 C 2.038602 2.470894 2.400223 0.000000 10 C 2.682477 3.482830 2.773817 1.381532 0.000000 11 H 2.471376 2.638288 2.548788 1.081203 2.130615 12 H 2.400588 2.548759 3.111229 1.080102 2.129259 13 H 3.208190 4.049944 2.918402 2.120128 1.080318 14 C 3.144767 4.037258 3.442533 2.412990 1.398891 15 H 4.047458 5.013032 4.171471 3.379832 2.137824 16 H 3.462851 4.179731 4.035679 2.708261 2.134646 11 12 13 14 15 11 H 0.000000 12 H 1.811113 0.000000 13 H 2.441276 3.065025 0.000000 14 C 3.387400 2.709378 2.131453 0.000000 15 H 4.260142 3.762121 2.443718 1.081874 0.000000 16 H 3.765798 2.557307 3.066006 1.081036 1.807184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967517 -1.206517 0.255146 2 6 0 -1.413001 0.007692 -0.277913 3 1 0 -1.313518 -2.126258 -0.197417 4 1 0 -0.837930 -1.278394 1.325970 5 1 0 -1.805526 0.005963 -1.284400 6 6 0 -0.983273 1.206540 0.257621 7 1 0 -1.298492 2.133987 -0.200071 8 1 0 -0.816151 1.279572 1.322228 9 6 0 0.989132 1.201904 -0.257642 10 6 0 1.412987 0.001049 0.278012 11 1 0 1.309286 2.127707 0.199952 12 1 0 0.822791 1.275556 -1.322314 13 1 0 1.805333 -0.002409 1.284560 14 6 0 0.961590 -1.210927 -0.255138 15 1 0 1.303539 -2.132431 0.196918 16 1 0 0.831160 -1.281735 -1.325938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819483 4.0315234 2.4705106 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4850498249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000364 -0.000057 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071020622 A.U. after 9 cycles Convg = 0.5458D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.42D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.40D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.90D-06 7.71D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.52D-09 2.18D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.04D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.58D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043395205 0.006008122 -0.009674687 2 6 0.008344924 -0.005107282 -0.000644916 3 1 0.002401028 0.001749496 0.000038922 4 1 0.002127601 0.000492314 0.002845690 5 1 0.000591620 -0.000141719 -0.001929496 6 6 -0.019392281 -0.000743069 -0.006559050 7 1 0.002153796 -0.001852611 -0.000078382 8 1 0.001179350 -0.000335538 0.002691457 9 6 0.019327150 -0.000817109 0.006551087 10 6 -0.008351146 -0.005025238 0.000650388 11 1 -0.002108664 -0.001863419 0.000081299 12 1 -0.001140711 -0.000346341 -0.002700026 13 1 -0.000611871 -0.000110601 0.001925482 14 6 0.043410193 0.005812467 0.009670891 15 1 -0.002365442 0.001764314 -0.000029165 16 1 -0.002170344 0.000516215 -0.002839495 ------------------------------------------------------------------- Cartesian Forces: Max 0.043410193 RMS 0.010346095 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.043395( 1) 0.006008( 17) -0.009675( 33) 2 C 0.008345( 2) -0.005107( 18) -0.000645( 34) 3 H 0.002401( 3) 0.001749( 19) 0.000039( 35) 4 H 0.002128( 4) 0.000492( 20) 0.002846( 36) 5 H 0.000592( 5) -0.000142( 21) -0.001929( 37) 6 C -0.019392( 6) -0.000743( 22) -0.006559( 38) 7 H 0.002154( 7) -0.001853( 23) -0.000078( 39) 8 H 0.001179( 8) -0.000336( 24) 0.002691( 40) 9 C 0.019327( 9) -0.000817( 25) 0.006551( 41) 10 C -0.008351( 10) -0.005025( 26) 0.000650( 42) 11 H -0.002109( 11) -0.001863( 27) 0.000081( 43) 12 H -0.001141( 12) -0.000346( 28) -0.002700( 44) 13 H -0.000612( 13) -0.000111( 29) 0.001925( 45) 14 C 0.043410( 14) 0.005812( 30) 0.009671( 46) 15 H -0.002365( 15) 0.001764( 31) -0.000029( 47) 16 H -0.002170( 16) 0.000516( 32) -0.002839( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043410193 RMS 0.010346095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11628 Y1 0.10891 0.93580 Z1 -0.18613 0.02680 0.87655 X2 -0.10138 0.10228 0.07519 0.37575 Y2 -0.06631 -0.34509 -0.12351 0.00275 0.85165 Z2 0.06423 -0.14234 -0.21113 -0.29855 -0.01565 X3 -0.08269 -0.12685 0.06517 0.00830 0.03112 Y3 -0.10776 -0.36403 0.14219 -0.01715 -0.01895 Z3 0.06649 0.13806 -0.15351 -0.00788 -0.01191 X4 -0.03573 -0.01458 0.04689 -0.00344 0.02219 Y4 0.00057 -0.08334 -0.01999 0.00379 0.00398 Z4 0.06370 -0.02409 -0.47195 -0.00231 0.00791 X5 0.00075 -0.00151 0.01080 -0.10137 0.00071 Y5 0.01206 0.00322 -0.03916 0.00025 -0.08061 Z5 0.00273 0.00797 -0.00611 0.15076 0.00084 X6 0.14335 -0.07415 -0.01784 -0.09979 0.06455 Y6 0.06991 -0.09058 0.00857 -0.10614 -0.38081 Z6 -0.01794 -0.00849 0.01977 0.08037 0.13898 X7 -0.00232 0.00204 0.00621 0.00825 -0.03065 Y7 -0.00419 -0.00425 0.00298 0.01664 -0.01828 Z7 0.00082 0.00448 0.00006 -0.00715 0.01266 X8 -0.01916 0.00945 -0.00163 -0.00387 -0.02332 Y8 -0.00088 0.00188 -0.00036 -0.00536 0.00495 Z8 -0.00319 0.00166 0.00151 -0.00253 -0.00935 X9 -0.13545 0.07838 0.00969 -0.03500 -0.18880 Y9 0.07651 -0.04621 -0.00322 0.00297 0.07751 Z9 0.00985 -0.00310 -0.00027 0.00663 0.00540 X10 -0.03455 -0.00044 0.00782 -0.01606 0.00006 Y10 -0.18688 0.07828 0.00550 -0.00083 -0.17127 Z10 0.00759 -0.01029 0.00302 0.00087 -0.00038 X11 0.00745 -0.00470 -0.00044 -0.00071 0.00869 Y11 0.00004 0.00194 -0.00033 -0.00081 -0.00052 Z11 0.00350 -0.00223 0.00005 -0.00056 0.00380 X12 0.01263 -0.00871 -0.00002 0.00158 0.01755 Y12 0.00000 0.00070 0.00008 -0.00202 0.00042 Z12 0.00320 -0.00072 -0.00040 0.00076 0.00512 X13 -0.00018 -0.00037 -0.00001 0.00068 -0.00023 Y13 0.00094 0.00014 -0.00021 0.00005 0.00014 Z13 -0.00094 0.00192 0.00037 -0.00318 -0.00001 X14 0.17509 -0.09928 -0.00004 -0.03363 0.18744 Y14 0.09801 -0.08920 0.00036 0.00100 0.07738 Z14 -0.00004 -0.00037 -0.05681 0.00778 -0.00552 X15 -0.01955 0.01877 0.00656 -0.00139 -0.00874 Y15 -0.00185 0.00153 -0.00010 0.00071 -0.00077 Z15 -0.00834 0.00793 0.00244 -0.00085 -0.00401 X16 -0.02453 0.01076 -0.02223 0.00209 -0.01700 Y16 0.00092 -0.00079 0.00039 0.00187 0.00027 Z16 -0.00553 0.00282 -0.00359 0.00064 -0.00435 Z2 X3 Y3 Z3 X4 Z2 0.82631 X3 -0.00874 0.09353 Y3 0.01810 0.11424 0.37358 Z3 0.01088 -0.06368 -0.14939 0.14401 X4 0.02051 -0.00108 0.00391 0.01286 0.06187 Y4 -0.03826 -0.00120 0.00856 0.03507 -0.00353 Z4 -0.00367 -0.00228 -0.00880 -0.00546 -0.05738 X5 0.13623 -0.00437 0.00070 -0.00279 0.00649 Y5 0.00025 -0.00092 0.00245 0.00038 0.00365 Z5 -0.41771 -0.00224 0.00085 0.00074 0.00371 X6 0.06952 -0.00434 0.00411 -0.00005 -0.01787 Y6 0.15754 -0.00168 -0.00425 -0.00462 -0.00915 Z6 -0.22416 0.00572 -0.00331 -0.00014 -0.00106 X7 -0.00796 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01839 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01158 0.00002 0.00084 0.00098 0.00020 X8 0.01991 0.00059 -0.00019 0.00028 0.00208 Y8 0.03779 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00315 0.00062 -0.00036 0.00033 -0.00009 X9 0.00820 0.00759 -0.00011 0.00361 0.01224 Y9 -0.00933 -0.00499 0.00200 -0.00229 -0.00817 Z9 0.00233 -0.00028 -0.00028 0.00009 -0.00008 X10 0.00087 -0.00135 -0.00070 -0.00083 0.00217 Y10 0.00037 0.00874 -0.00081 0.00401 0.01700 Z10 0.00560 -0.00253 0.00044 -0.00113 -0.00344 X11 -0.00208 -0.00043 0.00029 -0.00023 -0.00098 Y11 0.00026 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00400 -0.00109 0.00015 -0.00056 -0.00123 Y12 -0.00144 0.00012 -0.00012 0.00004 0.00004 Z12 0.00101 0.00006 -0.00016 0.00006 -0.00013 X13 0.00017 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00003 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00016 0.00034 -0.00019 0.00016 0.00027 X14 0.00765 -0.01964 0.00195 -0.00837 -0.02459 Y14 0.01025 -0.01867 0.00160 -0.00788 -0.01066 Z14 0.00302 0.00656 0.00007 0.00244 -0.02222 X15 -0.00253 0.00175 0.00018 0.00049 0.00242 Y15 -0.00043 -0.00018 0.00050 -0.00005 -0.00054 Z15 -0.00113 0.00050 0.00004 0.00000 0.00046 X16 -0.00344 0.00242 0.00053 0.00046 -0.00291 Y16 0.00131 -0.00022 0.00020 -0.00035 -0.00012 Z16 0.00107 0.00102 -0.00021 0.00071 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07328 Z4 0.02529 0.48095 X5 0.00072 0.00131 0.09497 Y5 -0.00540 -0.00070 0.00000 0.07933 Z5 -0.00159 0.00065 -0.15600 -0.00067 0.42646 X6 0.00132 -0.00250 0.00028 -0.01249 0.00295 Y6 0.00196 -0.00106 0.00101 0.00338 -0.00831 Z6 0.00043 0.00156 0.01113 0.03951 -0.00600 X7 0.00042 0.00064 -0.00556 0.00088 -0.00269 Y7 0.00039 0.00035 -0.00068 0.00238 -0.00069 Z7 0.00046 0.00036 -0.00331 -0.00038 0.00063 X8 -0.00006 -0.00019 0.00818 -0.00345 0.00437 Y8 -0.00002 0.00001 -0.00081 -0.00539 0.00156 Z8 -0.00006 -0.00011 0.00199 0.00070 0.00082 X9 -0.00015 0.00284 0.00034 0.00093 -0.00080 Y9 0.00083 -0.00048 -0.00075 0.00020 0.00188 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00039 X10 -0.00188 0.00066 0.00068 -0.00005 -0.00318 Y10 0.00021 0.00434 0.00024 0.00014 0.00003 Z10 -0.00130 0.00107 0.00017 0.00003 0.00016 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00007 0.00005 -0.00003 0.00015 X12 0.00005 -0.00010 0.00015 -0.00020 0.00023 Y12 -0.00005 -0.00005 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00081 -0.00553 -0.00020 -0.00093 -0.00095 Y14 -0.00074 -0.00278 0.00037 0.00014 -0.00192 Z14 -0.00028 -0.00358 -0.00001 0.00021 0.00037 X15 0.00021 0.00102 -0.00003 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00018 Z15 0.00035 0.00071 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00027 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00008 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10376 Y6 -0.09108 0.96572 Z6 -0.20133 -0.03897 0.87821 X7 -0.07472 0.11761 0.06129 0.08415 Y7 0.09831 -0.37070 -0.14565 -0.10508 0.37998 Z7 0.06350 -0.14187 -0.15577 -0.06022 0.15303 X8 -0.03710 0.01370 0.06259 -0.00127 -0.00372 Y8 -0.00260 -0.08422 0.01992 0.00313 0.00868 Z8 0.07980 0.02498 -0.46964 -0.00151 0.00906 X9 0.18194 0.09753 -0.00309 -0.01862 -0.00117 Y9 -0.09874 -0.07469 -0.00033 0.01591 0.00090 Z9 -0.00310 0.00036 -0.04465 0.00509 -0.00029 X10 -0.03409 -0.00242 0.00660 -0.00075 0.00081 Y10 0.18934 0.07663 -0.00542 -0.00870 -0.00048 Z10 0.00825 0.00929 0.00233 -0.00209 -0.00024 X11 -0.01865 -0.01581 0.00509 0.00144 -0.00026 Y11 0.00127 0.00098 0.00026 0.00025 0.00047 Z11 -0.00779 -0.00675 0.00191 0.00042 -0.00004 X12 -0.02677 -0.01121 -0.01891 0.00215 -0.00058 Y12 -0.00116 -0.00091 -0.00036 0.00030 0.00020 Z12 -0.00678 -0.00321 -0.00327 0.00101 0.00014 X13 0.00033 0.00075 0.00005 -0.00006 -0.00013 Y13 -0.00093 0.00020 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00188 0.00039 0.00031 0.00017 X14 -0.13620 -0.07610 0.00986 0.00748 -0.00007 Y14 -0.07795 -0.04548 0.00305 0.00468 0.00192 Z14 0.00970 0.00316 -0.00027 -0.00044 0.00034 X15 0.00762 0.00497 -0.00028 -0.00043 -0.00033 Y15 0.00008 0.00198 0.00028 -0.00029 -0.00020 Z15 0.00363 0.00228 0.00009 -0.00023 -0.00016 X16 0.01226 0.00811 -0.00008 -0.00099 -0.00010 Y16 0.00010 0.00080 -0.00008 -0.00012 -0.00012 Z16 0.00285 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14584 X8 0.01099 0.06493 Y8 -0.03466 0.00448 0.07337 Z8 -0.00534 -0.07343 -0.02552 0.47773 X9 -0.00777 -0.02672 0.00129 -0.00678 0.10473 Y9 0.00679 0.01133 -0.00098 0.00324 0.09548 Z9 0.00191 -0.01892 0.00046 -0.00328 -0.20100 X10 -0.00058 0.00150 0.00202 0.00073 -0.09957 Y10 -0.00380 -0.01755 0.00050 -0.00513 -0.06598 Z10 -0.00101 -0.00399 0.00147 0.00101 0.06873 X11 0.00043 0.00215 -0.00031 0.00101 -0.07592 Y11 0.00004 0.00057 0.00019 -0.00015 -0.09990 Z11 -0.00002 0.00030 -0.00039 0.00068 0.06424 X12 0.00030 -0.00180 -0.00010 0.00018 -0.03711 Y12 0.00039 0.00011 0.00015 -0.00008 0.00232 Z12 0.00068 0.00018 0.00008 0.00013 0.07953 X13 0.00005 0.00015 -0.00030 0.00006 0.00035 Y13 0.00003 0.00020 0.00005 0.00007 0.01250 Z13 0.00016 0.00023 0.00009 -0.00015 0.00300 X14 0.00351 0.01267 -0.00006 0.00321 0.14339 Y14 0.00222 0.00865 0.00065 0.00071 0.07301 Z14 0.00005 -0.00002 -0.00008 -0.00040 -0.01786 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00436 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00411 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00004 X16 -0.00051 -0.00123 -0.00004 -0.00013 -0.01782 Y16 -0.00005 -0.00005 -0.00005 0.00006 -0.00123 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00250 Y9 Z9 X10 Y10 Z10 Y9 0.96480 Z9 0.04000 0.87835 X10 0.10474 0.07968 0.37569 Y10 -0.38111 -0.13945 -0.00035 0.85172 Z10 -0.15795 -0.22421 -0.29845 0.01713 0.82646 X11 -0.11923 0.06206 0.00832 0.03052 -0.00787 Y11 -0.36955 0.14530 -0.01678 -0.01837 0.01843 Z11 0.14151 -0.15575 -0.00721 -0.01263 0.01158 X12 -0.01397 0.06231 -0.00372 0.02337 0.01974 Y12 -0.08414 -0.02016 0.00540 0.00480 -0.03789 Z12 -0.02532 -0.46973 -0.00248 0.00936 -0.00317 X13 -0.00100 0.01094 -0.10133 -0.00061 0.13618 Y13 0.00332 -0.03957 -0.00017 -0.08061 -0.00086 Z13 0.00829 -0.00601 0.15071 -0.00153 -0.41777 X14 -0.07104 -0.01790 -0.10159 0.06509 0.06496 Y14 -0.09060 0.00858 -0.10348 -0.34485 0.14202 Z14 -0.00849 0.01976 0.07582 0.12321 -0.21115 X15 0.00168 0.00574 0.00823 -0.03128 -0.00882 Y15 -0.00424 0.00328 0.01702 -0.01889 -0.01804 Z15 0.00463 -0.00014 -0.00783 0.01193 0.01088 X16 0.00924 -0.00107 -0.00357 -0.02213 0.02070 Y16 0.00193 -0.00042 -0.00377 0.00411 0.03816 Z16 0.00107 0.00156 -0.00235 -0.00791 -0.00368 X11 Y11 Z11 X12 Y12 X11 0.08529 Y11 0.10668 0.37887 Z11 -0.06104 -0.15268 0.14581 X12 -0.00127 0.00377 0.01117 0.06482 Y12 -0.00307 0.00867 0.03460 -0.00441 0.07340 Z12 -0.00156 -0.00905 -0.00533 -0.07316 0.02582 X13 -0.00556 0.00073 -0.00331 0.00820 0.00074 Y13 -0.00084 0.00239 0.00040 0.00338 -0.00541 Z13 -0.00269 0.00070 0.00064 0.00436 -0.00159 X14 -0.00230 0.00419 0.00081 -0.01920 0.00099 Y14 -0.00204 -0.00426 -0.00448 -0.00935 0.00192 Z14 0.00620 -0.00302 0.00005 -0.00162 0.00036 X15 0.00083 -0.00044 0.00001 0.00059 0.00034 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00034 Z15 0.00014 0.00076 0.00098 0.00028 0.00040 X16 0.00041 -0.00012 0.00020 0.00208 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.47782 X13 0.00199 0.09493 Y13 -0.00071 -0.00005 0.07932 Z13 0.00082 -0.15595 0.00139 0.42652 X14 -0.00319 0.00068 -0.01204 0.00267 0.11539 Y14 -0.00164 0.00152 0.00329 -0.00799 -0.10504 Z14 0.00151 0.01099 0.03910 -0.00611 -0.18650 X15 0.00062 -0.00437 0.00096 -0.00224 -0.08162 Y15 0.00036 -0.00067 0.00245 -0.00084 0.10650 Z15 0.00033 -0.00279 -0.00037 0.00074 0.06582 X16 -0.00009 0.00647 -0.00371 0.00371 -0.03572 Y16 0.00006 -0.00078 -0.00538 0.00157 -0.00078 Z16 -0.00011 0.00132 0.00070 0.00065 0.06401 Y14 Z14 X15 Y15 Z15 Y14 0.93688 Z14 -0.02588 0.87634 X15 0.12561 0.06447 0.09249 Y15 -0.36526 -0.14238 -0.11298 0.37479 Z15 -0.13823 -0.15334 -0.06295 0.14956 0.14383 X16 0.01434 0.04718 -0.00109 -0.00386 0.01269 Y16 -0.08339 0.01959 0.00125 0.00856 -0.03514 Z16 0.02363 -0.47190 -0.00224 0.00881 -0.00545 X16 Y16 Z16 X16 0.06199 Y16 0.00357 0.07324 Z16 -0.05768 -0.02484 0.48089 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.87926 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82851 -0.00650 -0.00288 0.00000 -0.00288 1.82563 Y1 2.27982 0.00048 -0.00013 0.00000 -0.00013 2.27970 Z1 0.48216 -0.00166 -0.00091 0.00000 -0.00091 0.48125 X2 2.67019 0.00100 0.00023 0.00000 0.00023 2.67042 Y2 -0.01476 -0.00075 -0.00033 0.00000 -0.00033 -0.01508 Z2 -0.52518 0.00023 0.00036 0.00000 0.00036 -0.52482 X3 2.48247 -0.00172 -0.00502 0.00000 -0.00502 2.47746 Y3 4.01784 -0.00124 -0.00227 0.00000 -0.00227 4.01556 Z3 -0.37306 -0.00003 -0.00088 0.00000 -0.00088 -0.37395 X4 1.58363 -0.00153 -0.00515 0.00000 -0.00515 1.57849 Y4 2.41567 -0.00035 -0.00085 0.00000 -0.00085 2.41481 Z4 2.50572 -0.00203 -0.00416 0.00000 -0.00416 2.50156 X5 3.41195 -0.00042 -0.00050 0.00000 -0.00050 3.41145 Y5 -0.01154 0.00010 0.00030 0.00000 0.00030 -0.01125 Z5 -2.42716 0.00137 0.00265 0.00000 0.00265 -2.42451 X6 1.85796 -0.00268 -0.00100 0.00000 -0.00100 1.85696 Y6 -2.28020 0.00030 0.00047 0.00000 0.00047 -2.27973 Z6 0.48683 -0.00116 -0.00066 0.00000 -0.00066 0.48617 X7 2.45352 -0.00154 -0.00449 0.00000 -0.00449 2.44902 Y7 -4.03286 0.00132 0.00243 0.00000 0.00243 -4.03043 Z7 -0.37808 0.00005 -0.00078 0.00000 -0.00078 -0.37886 X8 1.54214 -0.00085 -0.00327 0.00000 -0.00327 1.53887 Y8 -2.41818 0.00024 0.00058 0.00000 0.00058 -2.41760 Z8 2.49865 -0.00192 -0.00395 0.00000 -0.00395 2.49470 X9 -1.86934 0.00267 0.00100 0.00000 0.00100 -1.86834 Y9 -2.27118 0.00030 0.00047 0.00000 0.00047 -2.27071 Z9 -0.48687 0.00116 0.00066 0.00000 0.00066 -0.48621 X10 -2.67015 -0.00100 -0.00023 0.00000 -0.00023 -2.67039 Y10 -0.00183 -0.00074 -0.00032 0.00000 -0.00032 -0.00216 Z10 0.52537 -0.00023 -0.00036 0.00000 -0.00036 0.52500 X11 -2.47447 0.00151 0.00438 0.00000 0.00438 -2.47009 Y11 -4.02065 0.00133 0.00245 0.00000 0.00245 -4.01820 Z11 0.37785 -0.00005 0.00077 0.00000 0.00077 0.37863 X12 -1.55501 0.00082 0.00318 0.00000 0.00318 -1.55183 Y12 -2.41038 0.00025 0.00060 0.00000 0.00060 -2.40978 Z12 -2.49881 0.00192 0.00396 0.00000 0.00396 -2.49486 X13 -3.41158 0.00043 0.00055 0.00000 0.00055 -3.41104 Y13 0.00475 0.00008 0.00023 0.00000 0.00023 0.00499 Z13 2.42747 -0.00137 -0.00264 0.00000 -0.00264 2.42483 X14 -1.81698 0.00651 0.00288 0.00000 0.00288 -1.81410 Y14 2.28841 0.00045 -0.00014 0.00000 -0.00014 2.28827 Z14 -0.48214 0.00166 0.00091 0.00000 0.00091 -0.48123 X15 -2.46305 0.00169 0.00494 0.00000 0.00494 -2.45810 Y15 4.02985 -0.00126 -0.00230 0.00000 -0.00230 4.02754 Z15 0.37212 0.00003 0.00085 0.00000 0.00085 0.37298 X16 -1.57049 0.00156 0.00524 0.00000 0.00524 -1.56525 Y16 2.42220 -0.00037 -0.00091 0.00000 -0.00091 2.42129 Z16 -2.50566 0.00202 0.00416 0.00000 0.00416 -2.50150 Item Value Threshold Pt 4 Converged? Maximum Force 0.006505 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in energy=-2.040608D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966080 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124945 -0.197884 4 4 H 0 0.835299 1.277864 1.323769 5 5 H 0 1.805264 -0.005951 -1.282996 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132812 -0.200483 8 8 H 0 0.814334 -1.279340 1.320136 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126337 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320221 13 13 H 0 -1.805042 0.002639 1.283163 14 14 C 0 -0.959979 1.210901 -0.254657 15 15 H 0 -1.300772 2.131284 0.197370 16 16 H 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966080 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124945 -0.197884 4 1 0 0.835299 1.277864 1.323769 5 1 0 1.805264 -0.005951 -1.282996 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132812 -0.200483 8 1 0 0.814334 -1.279340 1.320136 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126337 0.200360 12 1 0 -0.821194 -1.275200 -1.320221 13 1 0 -1.805042 0.002639 1.283163 14 6 0 -0.959979 1.210901 -0.254657 15 1 0 -1.300772 2.131284 0.197370 16 1 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136862 0.000000 4 H 1.079445 2.133555 1.805348 0.000000 5 H 2.130337 1.079052 2.441816 3.063371 0.000000 6 C 2.412801 1.381187 3.378269 2.707507 2.118993 7 H 3.386160 2.129459 4.257784 3.764077 2.440237 8 H 2.708685 2.127922 3.760350 2.557292 3.062639 9 C 3.143490 2.682138 4.044514 3.460412 3.207461 10 C 2.668172 2.880328 3.488178 2.790197 3.576883 11 H 4.034508 3.480763 5.008652 4.176191 4.047626 12 H 3.439879 2.772155 4.167366 4.031475 2.917303 13 H 3.191533 3.576743 4.050616 2.932447 4.429397 14 C 1.992269 2.667929 2.448696 2.391430 3.191360 15 H 2.448955 3.488183 2.641533 2.561230 4.050521 16 H 2.390972 2.789327 2.560457 3.126795 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079805 0.000000 8 H 1.078581 1.809052 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480214 2.771591 1.381159 0.000000 11 H 2.468325 2.633771 2.543983 1.079801 2.129248 12 H 2.397314 2.543950 3.105875 1.078556 2.127751 13 H 3.207095 4.046927 2.916499 2.118880 1.079046 14 C 3.143113 4.033937 3.439398 2.412679 1.399251 15 H 4.044459 5.008379 4.167329 3.378206 2.136897 16 H 3.459428 4.174959 4.030524 2.706992 2.133454 11 12 13 14 15 11 H 0.000000 12 H 1.809066 0.000000 13 H 2.439864 3.062424 0.000000 14 C 3.385956 2.708391 2.130474 0.000000 15 H 4.257627 3.759948 2.442205 1.080544 0.000000 16 H 3.763518 2.556502 3.063482 1.079458 1.805408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324316 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132853 -0.199617 8 1 0 -0.813406 1.279354 1.320680 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126266 0.199504 12 1 0 0.820376 1.275155 -1.320758 13 1 0 1.805891 -0.002736 1.281969 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131355 0.196501 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854869 4.0370760 2.4726284 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163731469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000364 0.000057 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 9 cycles Convg = 0.5446D-08 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044038990 0.004916014 -0.010419852 2 6 0.007751627 -0.005153990 0.000256035 3 1 0.002909275 0.002788710 -0.000340065 4 1 0.002239790 0.000681116 0.004309601 5 1 0.001072897 -0.000172164 -0.003003956 6 6 -0.019042333 0.000414445 -0.007156731 7 1 0.002614095 -0.002942550 -0.000549487 8 1 0.001041550 -0.000464171 0.004068762 9 6 0.018974253 0.000346920 0.007151990 10 6 -0.007755846 -0.005075249 -0.000250152 11 1 -0.002569173 -0.002955337 0.000552795 12 1 -0.000998514 -0.000479142 -0.004085940 13 1 -0.001096212 -0.000133140 0.003001148 14 6 0.044050434 0.004715894 0.010415024 15 1 -0.002865377 0.002806956 0.000347889 16 1 -0.002287476 0.000705688 -0.004297062 ------------------------------------------------------------------- Cartesian Forces: Max 0.044050434 RMS 0.010517613 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044039( 1) 0.004916( 17) -0.010420( 33) 2 C 0.007752( 2) -0.005154( 18) 0.000256( 34) 3 H 0.002909( 3) 0.002789( 19) -0.000340( 35) 4 H 0.002240( 4) 0.000681( 20) 0.004310( 36) 5 H 0.001073( 5) -0.000172( 21) -0.003004( 37) 6 C -0.019042( 6) 0.000414( 22) -0.007157( 38) 7 H 0.002614( 7) -0.002943( 23) -0.000549( 39) 8 H 0.001042( 8) -0.000464( 24) 0.004069( 40) 9 C 0.018974( 9) 0.000347( 25) 0.007152( 41) 10 C -0.007756( 10) -0.005075( 26) -0.000250( 42) 11 H -0.002569( 11) -0.002955( 27) 0.000553( 43) 12 H -0.000999( 12) -0.000479( 28) -0.004086( 44) 13 H -0.001096( 13) -0.000133( 29) 0.003001( 45) 14 C 0.044050( 14) 0.004716( 30) 0.010415( 46) 15 H -0.002865( 15) 0.002807( 31) 0.000348( 47) 16 H -0.002287( 16) 0.000706( 32) -0.004297( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044050434 RMS 0.010517613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93745 Z1 -0.18749 0.02503 0.88076 X2 -0.10166 0.10247 0.07523 0.37629 Y2 -0.06568 -0.34467 -0.12296 0.00288 0.85193 Z2 0.06430 -0.14186 -0.21088 -0.30007 -0.01647 X3 -0.08250 -0.12749 0.06561 0.00834 0.03115 Y3 -0.10852 -0.36626 0.14364 -0.01716 -0.01896 Z3 0.06701 0.13950 -0.15391 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04800 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02426 -0.47557 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15203 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00860 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04607 -0.00322 0.00303 0.07727 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18667 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82879 X3 -0.00879 0.09345 Y3 0.01810 0.11497 0.37576 Z3 0.01087 -0.06412 -0.15082 0.14435 X4 0.02059 -0.00110 0.00394 0.01287 0.06170 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42030 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22442 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00661 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 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-0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48445 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.87933 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82563 0.00000 0.00000 0.00000 0.00000 1.82563 Y1 2.27970 0.00000 0.00000 0.00000 0.00000 2.27970 Z1 0.48125 0.00000 0.00000 0.00000 0.00000 0.48125 X2 2.67042 0.00000 0.00000 0.00000 0.00000 2.67042 Y2 -0.01508 0.00000 0.00000 0.00000 0.00000 -0.01508 Z2 -0.52482 0.00000 0.00000 0.00000 0.00000 -0.52482 X3 2.47746 0.00000 0.00000 0.00000 0.00000 2.47746 Y3 4.01556 0.00000 0.00000 0.00000 0.00000 4.01556 Z3 -0.37395 0.00000 0.00000 0.00000 0.00000 -0.37395 X4 1.57849 0.00000 0.00000 0.00000 0.00000 1.57849 Y4 2.41481 0.00000 0.00000 0.00000 0.00000 2.41481 Z4 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 X5 3.41145 0.00000 0.00000 0.00000 0.00000 3.41145 Y5 -0.01125 0.00000 0.00000 0.00000 0.00000 -0.01125 Z5 -2.42451 0.00000 0.00000 0.00000 0.00000 -2.42451 X6 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 Y6 -2.27973 0.00000 0.00000 0.00000 0.00000 -2.27973 Z6 0.48617 0.00000 0.00000 0.00000 0.00000 0.48617 X7 2.44902 0.00000 0.00000 0.00000 0.00000 2.44902 Y7 -4.03043 0.00000 0.00000 0.00000 0.00000 -4.03043 Z7 -0.37886 0.00000 0.00000 0.00000 0.00000 -0.37886 X8 1.53887 0.00000 0.00000 0.00000 0.00000 1.53887 Y8 -2.41760 0.00000 0.00000 0.00000 0.00000 -2.41760 Z8 2.49470 0.00000 0.00000 0.00000 0.00000 2.49470 X9 -1.86834 0.00000 0.00000 0.00000 0.00000 -1.86834 Y9 -2.27071 0.00000 0.00000 0.00000 0.00000 -2.27071 Z9 -0.48621 0.00000 0.00000 0.00000 0.00000 -0.48621 X10 -2.67039 0.00000 0.00000 0.00000 0.00000 -2.67039 Y10 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 Z10 0.52500 0.00000 0.00000 0.00000 0.00000 0.52500 X11 -2.47009 0.00000 0.00000 0.00000 0.00000 -2.47009 Y11 -4.01820 0.00000 0.00000 0.00000 0.00000 -4.01820 Z11 0.37863 0.00000 0.00000 0.00000 0.00000 0.37863 X12 -1.55183 0.00000 0.00000 0.00000 0.00000 -1.55183 Y12 -2.40978 0.00000 0.00000 0.00000 0.00000 -2.40978 Z12 -2.49486 0.00000 0.00000 0.00000 0.00000 -2.49486 X13 -3.41104 0.00000 0.00000 0.00000 0.00000 -3.41104 Y13 0.00499 0.00000 0.00000 0.00000 0.00000 0.00499 Z13 2.42483 0.00000 0.00000 0.00000 0.00000 2.42483 X14 -1.81410 0.00000 0.00000 0.00000 0.00000 -1.81410 Y14 2.28827 0.00000 0.00000 0.00000 0.00000 2.28827 Z14 -0.48123 0.00000 0.00000 0.00000 0.00000 -0.48123 X15 -2.45810 0.00000 0.00000 0.00000 0.00000 -2.45810 Y15 4.02754 0.00000 0.00000 0.00000 0.00000 4.02754 Z15 0.37298 0.00000 0.00000 0.00000 0.00000 0.37298 X16 -1.56525 0.00000 0.00000 0.00000 0.00000 -1.56525 Y16 2.42129 0.00000 0.00000 0.00000 0.00000 2.42129 Z16 -2.50150 0.00000 0.00000 0.00000 0.00000 -2.50150 Item Value Threshold Pt 4 Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in energy=-9.291833D-17 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966080 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124945 -0.197884 4 4 H 0 0.835299 1.277864 1.323769 5 5 H 0 1.805264 -0.005951 -1.282996 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132812 -0.200483 8 8 H 0 0.814334 -1.279340 1.320136 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126337 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320221 13 13 H 0 -1.805042 0.002639 1.283163 14 14 C 0 -0.959979 1.210901 -0.254657 15 15 H 0 -1.300772 2.131284 0.197370 16 16 H 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966080 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124945 -0.197884 4 1 0 0.835299 1.277864 1.323769 5 1 0 1.805264 -0.005951 -1.282996 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132812 -0.200483 8 1 0 0.814334 -1.279340 1.320136 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126337 0.200360 12 1 0 -0.821194 -1.275200 -1.320221 13 1 0 -1.805042 0.002639 1.283163 14 6 0 -0.959979 1.210901 -0.254657 15 1 0 -1.300772 2.131284 0.197370 16 1 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136862 0.000000 4 H 1.079445 2.133555 1.805348 0.000000 5 H 2.130337 1.079052 2.441816 3.063371 0.000000 6 C 2.412801 1.381187 3.378269 2.707507 2.118993 7 H 3.386160 2.129459 4.257784 3.764077 2.440237 8 H 2.708685 2.127922 3.760350 2.557292 3.062639 9 C 3.143490 2.682138 4.044514 3.460412 3.207461 10 C 2.668172 2.880328 3.488178 2.790197 3.576883 11 H 4.034508 3.480763 5.008652 4.176191 4.047626 12 H 3.439879 2.772155 4.167366 4.031475 2.917303 13 H 3.191533 3.576743 4.050616 2.932447 4.429397 14 C 1.992269 2.667929 2.448696 2.391430 3.191360 15 H 2.448955 3.488183 2.641533 2.561230 4.050520 16 H 2.390972 2.789327 2.560457 3.126795 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079805 0.000000 8 H 1.078581 1.809052 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480214 2.771591 1.381159 0.000000 11 H 2.468325 2.633771 2.543983 1.079801 2.129248 12 H 2.397314 2.543950 3.105875 1.078556 2.127751 13 H 3.207095 4.046927 2.916499 2.118880 1.079046 14 C 3.143113 4.033937 3.439398 2.412679 1.399251 15 H 4.044459 5.008379 4.167329 3.378206 2.136897 16 H 3.459428 4.174959 4.030524 2.706992 2.133454 11 12 13 14 15 11 H 0.000000 12 H 1.809066 0.000000 13 H 2.439864 3.062424 0.000000 14 C 3.385956 2.708391 2.130474 0.000000 15 H 4.257627 3.759948 2.442205 1.080544 0.000000 16 H 3.763518 2.556502 3.063482 1.079458 1.805408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324316 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132853 -0.199617 8 1 0 -0.813406 1.279354 1.320680 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126266 0.199504 12 1 0 0.820376 1.275155 -1.320758 13 1 0 1.805891 -0.002736 1.281969 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131355 0.196501 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854869 4.0370760 2.4726284 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163732998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 1 cycles Convg = 0.4754D-09 -V/T = 2.0067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6163732998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1160224. SCF Done: E(RHF) = -230.071172831 A.U. after 1 cycles Convg = 0.2142D-09 -V/T = 2.0067 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1137568. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 1.73D+01 3.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 4.93D-01 2.38D-01. 48 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 1.38D-03 1.12D-02. 48 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 5.82D-06 7.67D-04. 48 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 7.40D-09 2.13D-05. 28 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.03D-11 9.94D-07. 3 vectors produced by pass 6 Test12= 7.67D-16 1.96D-09 XBig12= 1.14D-14 2.59D-08. Inverted reduced A of dimension 271 with in-core refinement. Isotropic polarizability for W= 0.000000 39.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1120.7333 -92.3507 -0.0004 0.0003 0.0004 53.1755 Low frequencies --- 69.3023 234.9843 409.8170 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), IRC Coupling Elements (AU), and normal coordinates: 1 2 3 A A A Frequencies -- -1024.3973 233.6106 422.8179 Red. masses -- 9.0519 2.1333 1.9674 Frc consts -- 5.5966 0.0686 0.2072 IR Inten -- 2.5032 1.5173 4.9175 IRC Coupling - -0.9781 -0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.07 0.01 0.04 0.03 0.15 0.04 -0.05 -0.06 2 6 -0.02 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 3 1 0.06 -0.04 -0.02 0.02 -0.06 0.34 -0.01 0.03 -0.19 4 1 0.19 0.03 -0.03 0.17 0.21 0.14 0.16 -0.27 -0.09 5 1 -0.01 -0.06 -0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 6 6 0.52 0.08 -0.09 -0.04 0.02 -0.15 0.04 0.06 -0.06 7 1 -0.07 -0.01 0.05 -0.03 -0.06 -0.33 -0.03 -0.03 -0.18 8 1 -0.27 0.06 0.08 -0.15 0.20 -0.14 0.18 0.27 -0.10 9 6 -0.52 0.08 0.09 0.04 0.02 0.15 0.04 -0.06 -0.06 10 6 0.01 -0.15 0.00 0.00 -0.06 0.00 -0.08 0.00 0.15 11 1 0.07 -0.01 -0.05 0.03 -0.06 0.33 -0.03 0.03 -0.18 12 1 0.27 0.06 -0.08 0.15 0.20 0.14 0.17 -0.27 -0.10 13 1 0.01 -0.06 0.02 0.00 -0.21 0.00 -0.33 0.00 0.24 14 6 0.22 0.07 -0.01 -0.04 0.03 -0.15 0.04 0.05 -0.06 15 1 -0.06 -0.04 0.02 -0.02 -0.06 -0.34 -0.01 -0.03 -0.19 16 1 -0.19 0.03 0.03 -0.17 0.21 -0.14 0.16 0.27 -0.09 4 5 6 A A A Frequencies -- 456.5686 488.1846 529.9441 Red. masses -- 4.3166 1.7793 1.5247 Frc consts -- 0.5302 0.2498 0.2523 IR Inten -- 0.3672 0.0081 4.1114 IRC Coupling - 0.0000 -0.0224 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 -0.04 -0.02 -0.09 -0.05 -0.06 -0.07 0.01 2 6 0.02 0.12 0.00 0.00 0.00 0.11 0.10 -0.01 0.03 3 1 0.14 0.14 0.03 -0.06 0.04 -0.28 0.00 0.03 -0.23 4 1 0.22 0.21 -0.04 -0.05 -0.36 -0.06 -0.22 -0.27 0.01 5 1 0.05 0.11 -0.01 -0.06 0.00 0.13 0.38 -0.01 -0.08 6 6 -0.20 0.18 0.04 -0.02 0.09 -0.05 -0.04 0.05 0.00 7 1 -0.19 0.14 -0.06 -0.08 -0.04 -0.28 0.01 -0.04 -0.22 8 1 -0.25 0.27 0.04 -0.04 0.36 -0.07 -0.20 0.24 0.02 9 6 -0.20 -0.18 0.04 0.02 0.09 0.05 -0.04 -0.05 0.00 10 6 0.02 -0.12 0.00 0.00 0.00 -0.11 0.10 0.01 0.03 11 1 -0.19 -0.14 -0.06 0.08 -0.04 0.28 0.01 0.04 -0.22 12 1 -0.26 -0.26 0.04 0.04 0.36 0.07 -0.20 -0.24 0.02 13 1 0.05 -0.11 -0.01 0.06 0.00 -0.13 0.38 0.00 -0.08 14 6 0.19 -0.16 -0.04 0.02 -0.09 0.05 -0.06 0.07 0.01 15 1 0.14 -0.14 0.03 0.06 0.04 0.28 0.00 -0.03 -0.23 16 1 0.22 -0.21 -0.04 0.05 -0.36 0.06 -0.22 0.27 0.01 7 8 9 A A A Frequencies -- 568.9748 897.1452 920.7443 Red. masses -- 2.9969 1.4109 1.6160 Frc consts -- 0.5716 0.6691 0.8072 IR Inten -- 0.0001 0.0207 70.8496 IRC Coupling - 0.1803 -0.1759 -0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.06 0.00 0.03 0.02 -0.04 -0.02 0.01 2 6 0.27 0.00 0.01 -0.12 0.00 0.04 0.15 0.00 -0.02 3 1 0.03 0.01 -0.01 0.24 0.01 -0.12 -0.25 0.05 0.02 4 1 -0.01 -0.08 0.07 -0.13 -0.06 0.04 0.01 -0.03 0.00 5 1 0.60 0.00 -0.12 0.47 0.00 -0.19 -0.35 -0.02 0.18 6 6 0.04 0.04 0.07 0.00 -0.02 0.03 -0.04 0.03 -0.02 7 1 0.07 -0.01 -0.03 0.25 -0.01 -0.12 -0.40 0.01 0.18 8 1 -0.04 0.10 0.07 -0.21 0.05 0.06 0.21 -0.08 -0.05 9 6 -0.04 0.04 -0.07 0.00 -0.02 -0.03 -0.04 -0.03 -0.02 10 6 -0.27 0.00 -0.01 0.12 0.00 -0.05 0.15 0.00 -0.02 11 1 -0.07 -0.01 0.03 -0.25 -0.01 0.12 -0.40 0.00 0.18 12 1 0.04 0.10 -0.07 0.21 0.05 -0.06 0.21 0.08 -0.05 13 1 -0.60 0.01 0.12 -0.47 0.00 0.19 -0.35 0.03 0.17 14 6 -0.05 -0.04 -0.06 0.00 0.03 -0.02 -0.04 0.02 0.01 15 1 -0.03 0.01 0.01 -0.24 0.01 0.12 -0.25 -0.05 0.02 16 1 0.01 -0.09 -0.07 0.13 -0.06 -0.04 0.01 0.03 0.00 10 11 12 A A A Frequencies -- 935.2733 956.1589 976.8622 Red. masses -- 1.1821 1.1945 1.3513 Frc consts -- 0.6093 0.6434 0.7598 IR Inten -- 21.3576 3.0439 0.2113 IRC Coupling - 0.1042 0.0180 1.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.04 0.05 0.07 0.06 -0.03 2 6 0.00 0.05 0.00 -0.03 0.01 0.00 0.04 0.00 0.01 3 1 -0.35 0.02 0.14 0.25 0.13 -0.30 0.39 0.06 -0.22 4 1 -0.17 0.04 0.04 -0.30 -0.23 0.08 0.23 -0.08 -0.07 5 1 -0.01 0.11 0.00 0.05 -0.10 -0.03 -0.17 -0.03 0.10 6 6 0.04 -0.04 -0.02 -0.01 0.02 -0.04 0.03 -0.05 -0.03 7 1 0.46 0.02 -0.18 -0.07 0.13 0.23 0.28 -0.05 -0.15 8 1 0.24 0.04 -0.07 0.20 -0.22 -0.06 0.25 0.02 -0.09 9 6 -0.04 -0.04 0.02 -0.01 -0.02 -0.04 -0.03 -0.05 0.03 10 6 0.00 0.05 0.00 -0.03 -0.01 0.00 -0.04 0.00 -0.01 11 1 -0.46 0.02 0.18 -0.07 -0.13 0.23 -0.28 -0.04 0.14 12 1 -0.23 0.04 0.07 0.20 0.21 -0.06 -0.26 0.01 0.09 13 1 0.01 0.11 0.00 0.06 0.09 -0.04 0.16 -0.04 -0.10 14 6 0.03 -0.04 -0.01 0.03 -0.03 0.05 -0.07 0.06 0.02 15 1 0.35 0.02 -0.14 0.24 -0.13 -0.29 -0.40 0.06 0.23 16 1 0.16 0.04 -0.04 -0.31 0.23 0.08 -0.22 -0.08 0.07 13 14 15 A A A Frequencies -- 1061.3300 1147.8421 1171.1754 Red. masses -- 1.2851 1.0558 1.3149 Frc consts -- 0.8529 0.8196 1.0627 IR Inten -- 0.8252 0.0316 4.3243 IRC Coupling - 0.0891 0.0000 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.00 -0.01 0.01 0.02 0.08 0.03 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 3 1 0.06 -0.17 0.21 -0.28 0.11 -0.01 -0.02 0.21 -0.21 4 1 0.16 0.31 -0.09 0.31 -0.20 -0.04 -0.14 -0.13 0.03 5 1 -0.03 0.25 0.01 0.06 -0.26 -0.02 -0.38 -0.07 0.14 6 6 0.00 -0.02 0.07 -0.01 0.03 -0.03 0.01 -0.07 0.02 7 1 -0.03 -0.19 -0.24 0.23 0.19 0.12 0.17 -0.14 -0.21 8 1 -0.12 0.32 0.07 -0.19 -0.24 0.02 -0.30 0.04 0.06 9 6 0.00 -0.02 -0.07 -0.01 -0.03 -0.03 0.01 0.07 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 11 1 0.03 -0.19 0.24 0.23 -0.19 0.12 0.17 0.14 -0.21 12 1 0.12 0.32 -0.07 -0.19 0.24 0.02 -0.30 -0.04 0.06 13 1 0.03 0.25 -0.02 0.06 0.26 -0.02 -0.38 0.07 0.14 14 6 0.00 -0.01 0.08 0.00 0.01 0.01 0.02 -0.08 0.03 15 1 -0.06 -0.17 -0.21 -0.28 -0.10 -0.01 -0.02 -0.21 -0.21 16 1 -0.16 0.31 0.09 0.31 0.19 -0.04 -0.14 0.13 0.03 16 17 18 A A A Frequencies -- 1196.0140 1206.2556 1212.9485 Red. masses -- 1.4801 1.0630 1.3970 Frc consts -- 1.2474 0.9113 1.2110 IR Inten -- 0.0303 2.5404 10.4795 IRC Coupling - 0.2736 0.0412 -0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.03 -0.02 -0.03 0.02 -0.02 -0.08 0.02 2 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.06 3 1 0.17 -0.26 0.16 0.29 -0.16 0.04 0.34 -0.24 0.05 4 1 0.36 0.03 -0.07 -0.30 0.12 0.07 -0.03 0.01 0.03 5 1 0.09 -0.03 -0.06 0.09 0.14 -0.04 -0.32 0.02 0.07 6 6 -0.01 0.10 -0.02 0.01 0.01 -0.03 -0.03 0.07 0.02 7 1 0.27 0.30 0.18 -0.22 -0.03 0.04 0.38 0.21 0.02 8 1 0.09 -0.11 -0.02 0.42 0.09 -0.10 -0.01 0.01 0.03 9 6 0.01 0.10 0.02 -0.01 0.01 0.03 -0.03 -0.07 0.02 10 6 0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.06 11 1 -0.26 0.29 -0.18 0.23 -0.04 -0.04 0.38 -0.22 0.02 12 1 -0.08 -0.11 0.02 -0.42 0.09 0.10 0.00 -0.01 0.03 13 1 -0.09 -0.04 0.06 -0.09 0.14 0.04 -0.32 -0.02 0.07 14 6 0.00 -0.09 0.03 0.01 -0.03 -0.02 -0.02 0.08 0.02 15 1 -0.17 -0.25 -0.16 -0.29 -0.15 -0.04 0.35 0.24 0.05 16 1 -0.36 0.03 0.07 0.30 0.12 -0.07 -0.03 -0.01 0.03 19 20 21 A A A Frequencies -- 1286.7653 1299.1805 1343.2083 Red. masses -- 1.2054 1.2423 1.3423 Frc consts -- 1.1759 1.2354 1.4269 IR Inten -- 0.3195 0.9517 0.6556 IRC Coupling - 0.2951 -0.0002 -0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.04 0.00 0.01 -0.08 0.06 0.03 2 6 -0.02 0.00 0.05 -0.01 0.02 0.00 0.02 0.01 -0.02 3 1 -0.28 0.12 0.01 0.30 -0.10 -0.04 0.26 0.03 -0.16 4 1 0.33 0.03 -0.10 0.19 -0.04 -0.02 0.49 -0.14 -0.06 5 1 0.36 -0.03 -0.10 -0.04 -0.01 0.01 0.07 -0.01 -0.04 6 6 0.00 -0.03 -0.04 0.08 0.03 -0.02 -0.04 -0.04 0.02 7 1 -0.22 -0.08 0.02 -0.37 -0.04 0.12 0.04 -0.09 -0.11 8 1 0.29 -0.04 -0.10 -0.43 -0.06 0.07 0.31 0.09 -0.05 9 6 0.00 -0.03 0.04 0.08 -0.03 -0.02 -0.04 0.04 0.02 10 6 0.02 0.00 -0.05 -0.01 -0.02 0.00 0.02 -0.01 -0.02 11 1 0.22 -0.08 -0.02 -0.36 0.05 0.12 0.04 0.09 -0.11 12 1 -0.28 -0.04 0.09 -0.43 0.07 0.07 0.31 -0.09 -0.05 13 1 -0.36 -0.02 0.10 -0.05 0.01 0.01 0.07 0.01 -0.04 14 6 -0.01 0.03 0.05 -0.04 0.00 0.01 -0.08 -0.06 0.03 15 1 0.27 0.11 -0.01 0.31 0.10 -0.04 0.26 -0.03 -0.16 16 1 -0.33 0.03 0.10 0.19 0.04 -0.02 0.49 0.14 -0.06 22 23 24 A A A Frequencies -- 1446.5404 1470.8040 1486.0291 Red. masses -- 1.3738 1.7293 1.2836 Frc consts -- 1.6937 2.2041 1.6701 IR Inten -- 3.6923 0.7169 0.1107 IRC Coupling - -0.0661 0.2784 -0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.07 -0.01 0.00 -0.05 0.04 -0.04 0.06 2 6 -0.02 0.07 -0.04 0.05 0.03 0.13 -0.02 0.05 -0.03 3 1 0.06 -0.04 0.01 0.10 -0.07 0.03 -0.12 0.01 0.06 4 1 0.27 -0.32 0.03 -0.15 0.28 -0.02 0.10 -0.28 0.05 5 1 -0.01 0.50 -0.05 0.04 0.23 0.16 -0.01 0.60 -0.04 6 6 0.01 -0.04 -0.03 -0.01 -0.03 -0.09 -0.01 -0.03 -0.03 7 1 -0.13 -0.10 -0.04 0.02 0.02 0.01 0.00 -0.03 -0.04 8 1 -0.10 -0.09 -0.01 -0.26 -0.45 -0.04 -0.06 -0.11 -0.02 9 6 -0.01 -0.04 0.03 0.01 -0.03 0.09 -0.01 0.03 -0.03 10 6 0.02 0.07 0.04 -0.05 0.03 -0.13 -0.02 -0.05 -0.03 11 1 0.13 -0.10 0.04 -0.02 0.02 0.00 0.00 0.03 -0.04 12 1 0.10 -0.09 0.01 0.26 -0.45 0.04 -0.06 0.11 -0.02 13 1 0.01 0.50 0.05 -0.03 0.24 -0.16 -0.02 -0.60 -0.04 14 6 0.01 -0.03 -0.07 0.00 0.00 0.05 0.04 0.04 0.06 15 1 -0.06 -0.04 -0.01 -0.10 -0.07 -0.03 -0.12 -0.01 0.06 16 1 -0.27 -0.32 -0.03 0.15 0.28 0.02 0.10 0.28 0.05 25 26 27 A A A Frequencies -- 1504.6297 1667.5870 1711.6741 Red. masses -- 1.8762 1.4299 1.2148 Frc consts -- 2.5026 2.3427 2.0970 IR Inten -- 2.0079 0.0161 0.0834 IRC Coupling - -0.0008 -0.0072 -0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.05 -0.03 -0.01 -0.02 -0.01 0.00 0.02 2 6 0.07 0.01 0.13 0.00 0.13 0.00 0.00 -0.09 0.00 3 1 0.19 -0.04 -0.06 0.12 -0.19 0.21 -0.05 0.18 -0.29 4 1 -0.03 0.29 -0.04 0.00 -0.15 -0.03 0.10 0.26 0.02 5 1 0.04 0.23 0.17 0.01 -0.46 0.00 0.00 0.24 0.00 6 6 -0.05 -0.04 -0.08 0.03 -0.01 0.02 0.01 -0.01 -0.02 7 1 0.17 0.02 -0.08 -0.13 -0.21 -0.24 0.07 0.19 0.32 8 1 -0.10 -0.44 -0.06 0.00 -0.19 0.03 -0.09 0.29 -0.02 9 6 -0.05 0.04 -0.08 -0.03 -0.01 -0.02 0.01 0.01 -0.02 10 6 0.07 -0.01 0.14 0.00 0.13 0.00 0.00 0.09 0.00 11 1 0.17 -0.02 -0.08 0.13 -0.21 0.24 0.07 -0.19 0.32 12 1 -0.10 0.44 -0.06 0.00 -0.19 -0.03 -0.09 -0.29 -0.02 13 1 0.04 -0.23 0.17 -0.01 -0.46 0.00 0.00 -0.24 0.00 14 6 -0.04 -0.03 -0.05 0.03 -0.01 0.02 -0.01 0.00 0.02 15 1 0.19 0.04 -0.06 -0.12 -0.19 -0.21 -0.05 -0.18 -0.29 16 1 -0.03 -0.29 -0.04 0.00 -0.15 0.03 0.10 -0.26 0.02 28 29 30 A A A Frequencies -- 1809.3337 1809.6226 1820.7266 Red. masses -- 1.3244 1.3098 1.5173 Frc consts -- 2.5545 2.5272 2.9635 IR Inten -- 16.0222 1.7154 3.3984 IRC Coupling - -0.0041 0.0563 -0.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.00 0.09 -0.05 0.02 0.03 0.00 2 6 -0.03 0.01 -0.03 0.02 -0.04 0.02 -0.01 -0.09 -0.02 3 1 -0.08 0.15 -0.35 0.02 -0.16 0.44 -0.05 0.03 0.06 4 1 0.10 0.34 0.06 -0.14 -0.43 -0.07 -0.06 -0.10 0.00 5 1 -0.01 -0.01 -0.05 0.02 0.08 0.03 -0.02 0.16 -0.03 6 6 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.01 0.10 0.05 7 1 -0.08 -0.13 -0.30 0.05 0.09 0.14 -0.01 -0.12 -0.43 8 1 0.08 -0.28 0.05 -0.01 0.11 -0.03 0.16 -0.44 0.07 9 6 0.01 -0.06 0.04 0.02 -0.02 0.02 0.01 0.10 -0.05 10 6 -0.03 -0.01 -0.03 -0.02 -0.04 -0.02 0.01 -0.09 0.02 11 1 -0.08 0.14 -0.30 -0.05 0.09 -0.14 0.01 -0.12 0.43 12 1 0.08 0.28 0.05 0.01 0.11 0.03 -0.16 -0.44 -0.07 13 1 -0.01 0.02 -0.05 -0.02 0.08 -0.03 0.02 0.16 0.03 14 6 0.02 0.07 0.04 0.00 0.09 0.05 -0.02 0.03 0.00 15 1 -0.08 -0.15 -0.35 -0.02 -0.15 -0.44 0.05 0.03 -0.06 16 1 0.10 -0.34 0.06 0.14 -0.43 0.07 0.06 -0.10 0.00 31 32 33 A A A Frequencies -- 1918.3784 3272.8810 3665.6364 Red. masses -- 3.2652 1.3222 1.0614 Frc consts -- 7.0800 8.3444 8.4031 IR Inten -- 0.1204 0.0000 3.6059 IRC Coupling - 0.0010 8.3877 -0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.03 0.08 -0.05 0.01 0.01 0.04 -0.02 2 6 0.01 0.25 0.01 -0.03 0.01 -0.02 0.00 0.00 -0.01 3 1 -0.02 -0.02 -0.19 0.05 0.28 0.17 -0.14 -0.36 -0.18 4 1 0.04 0.27 0.07 -0.13 0.01 -0.34 0.06 -0.02 0.42 5 1 0.01 -0.31 0.01 0.07 0.00 0.15 0.05 0.00 0.12 6 6 -0.03 -0.15 -0.05 0.04 0.04 0.01 0.00 -0.02 -0.01 7 1 0.04 0.00 0.26 0.04 -0.27 0.16 -0.07 0.21 -0.11 8 1 -0.07 0.32 -0.10 -0.12 -0.01 -0.32 0.04 0.01 0.23 9 6 -0.03 0.15 -0.05 -0.04 0.04 -0.01 0.00 0.02 -0.01 10 6 0.00 -0.25 0.01 0.03 0.01 0.02 0.00 0.00 -0.01 11 1 0.04 0.00 0.26 -0.04 -0.27 -0.16 -0.07 -0.21 -0.10 12 1 -0.07 -0.32 -0.10 0.11 -0.01 0.32 0.04 -0.01 0.23 13 1 0.01 0.31 0.01 -0.07 0.00 -0.16 0.05 0.00 0.12 14 6 0.03 0.12 0.03 -0.08 -0.05 -0.01 0.01 -0.04 -0.02 15 1 -0.02 0.02 -0.19 -0.05 0.28 -0.17 -0.13 0.37 -0.18 16 1 0.04 -0.27 0.07 0.13 0.01 0.34 0.06 0.02 0.42 34 35 36 A A A Frequencies -- 3674.3411 3675.9025 3730.5555 Red. masses -- 1.0630 1.0654 1.0901 Frc consts -- 8.4554 8.4816 8.9387 IR Inten -- 7.7044 0.6288 0.5129 IRC Coupling - 0.0752 0.0021 0.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.05 3 1 -0.11 -0.30 -0.15 0.08 0.21 0.11 -0.05 -0.12 -0.06 4 1 0.05 -0.02 0.34 -0.03 0.01 -0.24 0.01 -0.01 0.08 5 1 0.00 0.00 0.00 0.02 0.00 0.05 0.25 0.00 0.62 6 6 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 7 1 0.11 -0.31 0.16 -0.12 0.37 -0.19 -0.04 0.11 -0.06 8 1 -0.06 -0.02 -0.35 0.07 0.02 0.42 0.01 0.01 0.07 9 6 0.00 0.03 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.05 11 1 -0.11 -0.31 -0.16 -0.13 -0.37 -0.19 0.04 0.11 0.06 12 1 0.06 -0.02 0.35 0.07 -0.03 0.42 -0.01 0.01 -0.08 13 1 0.00 0.00 0.00 0.02 0.00 0.05 -0.25 0.00 -0.62 14 6 -0.01 0.03 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 15 1 0.11 -0.29 0.15 0.08 -0.22 0.11 0.05 -0.12 0.06 16 1 -0.05 -0.02 -0.33 -0.03 -0.01 -0.25 -0.01 -0.01 -0.08 37 38 39 A A A Frequencies -- 3741.0889 3824.3751 3824.7383 Red. masses -- 1.0979 1.1191 1.1175 Frc consts -- 9.0531 9.6434 9.6316 IR Inten -- 7.1509 0.3051 0.6107 IRC Coupling - -0.0021 -0.0444 0.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.03 -0.05 0.02 0.04 0.06 2 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.14 0.38 0.19 -0.17 -0.45 -0.22 4 1 -0.01 0.00 -0.08 0.06 -0.03 0.44 -0.07 0.03 -0.53 5 1 0.25 0.00 0.64 0.01 0.00 0.04 -0.01 0.00 -0.03 6 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.01 -0.05 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 8 1 -0.02 0.00 -0.10 -0.01 0.00 -0.07 0.01 0.00 0.05 9 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.02 0.02 0.05 0.02 0.01 0.03 0.01 12 1 -0.02 0.00 -0.10 0.01 0.00 0.07 0.01 0.00 0.03 13 1 0.25 0.00 0.64 -0.02 0.00 -0.04 -0.01 0.00 -0.03 14 6 0.00 0.01 0.01 0.02 -0.04 0.06 0.02 -0.03 0.05 15 1 0.01 -0.03 0.01 -0.17 0.45 -0.22 -0.14 0.38 -0.19 16 1 -0.01 0.00 -0.08 -0.07 -0.03 -0.53 -0.06 -0.03 -0.45 40 41 A A Frequencies -- 3831.5937 3831.8055 Red. masses -- 1.1192 1.1183 Frc consts -- 9.6813 9.6738 IR Inten -- 0.2440 0.5742 IRC Coupling - 0.0608 0.0274 Atom AN X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.07 -0.03 0.00 0.01 0.01 4 1 -0.01 0.00 -0.06 0.00 0.00 0.02 5 1 -0.02 0.00 -0.06 0.01 0.00 0.01 6 6 0.02 -0.04 0.08 -0.01 0.02 -0.03 7 1 -0.18 0.55 -0.27 0.08 -0.23 0.12 8 1 -0.11 -0.04 -0.63 0.04 0.02 0.27 9 6 -0.01 -0.02 -0.03 -0.02 -0.04 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.23 0.11 0.19 0.55 0.27 12 1 0.05 -0.02 0.26 0.11 -0.04 0.64 13 1 0.01 0.00 0.03 0.02 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 -0.04 0.02 0.02 -0.05 0.03 16 1 0.01 0.00 0.03 0.01 0.00 0.05 Total Reaction Path Curvature (a.u.) : 8.5526 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.57679 447.04167 729.88776 X 0.99990 0.00167 0.01375 Y -0.00167 1.00000 -0.00003 Z -0.01375 0.00001 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22007 0.19375 0.11867 Rotational constants (GHZ): 4.58549 4.03708 2.47263 1 imaginary frequencies ignored. Zero-point vibrational energy 430830.6 (Joules/Mol) 102.97098 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.11 608.34 656.90 702.39 762.47 (Kelvin) 818.63 1290.79 1324.74 1345.65 1375.70 1405.49 1527.02 1651.49 1685.06 1720.80 1735.53 1745.16 1851.37 1869.23 1932.57 2081.25 2116.16 2138.06 2164.82 2399.28 2462.71 2603.22 2603.64 2619.62 2760.12 4708.94 5274.03 5286.55 5288.80 5367.43 5382.59 5502.42 5502.94 5512.80 5513.11 Zero-point correction= 0.164095 (Hartree/Particle) Thermal correction to Energy= 0.169014 Thermal correction to Enthalpy= 0.169958 Thermal correction to Gibbs Free Energy= 0.135831 Sum of electronic and zero-point Energies= -229.907078 Sum of electronic and thermal Energies= -229.902159 Sum of electronic and thermal Enthalpies= -229.901215 Sum of electronic and thermal Free Energies= -229.935342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.058 18.645 71.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 104.280 12.683 6.342 Vibration 1 0.654 1.789 1.851 Vibration 2 0.785 1.421 0.882 Vibration 3 0.815 1.346 0.776 Vibration 4 0.844 1.276 0.688 Vibration 5 0.885 1.184 0.587 Vibration 6 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.332751D-62 -62.477880 -143.860636 Total V=0 0.100065D+14 13.000281 29.934254 Vib (Bot) 0.887481D-75 -75.051841 -172.813250 Vib (Bot) 1 0.841765D+00 -0.074809 -0.172254 Vib (Bot) 2 0.414388D+00 -0.382593 -0.880953 Vib (Bot) 3 0.373591D+00 -0.427604 -0.984594 Vib (Bot) 4 0.340176D+00 -0.468297 -1.078293 Vib (Bot) 5 0.301800D+00 -0.520280 -1.197990 Vib (Bot) 6 0.270770D+00 -0.567400 -1.306486 Vib (V=0) 0.266883D+01 0.426321 0.981640 Vib (V=0) 1 0.147907D+01 0.169987 0.391410 Vib (V=0) 2 0.114940D+01 0.060470 0.139238 Vib (V=0) 3 0.112416D+01 0.050826 0.117032 Vib (V=0) 4 0.110475D+01 0.043263 0.099617 Vib (V=0) 5 0.108402D+01 0.035039 0.080680 Vib (V=0) 6 0.106861D+01 0.028819 0.066358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108163 11.761980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044038992 0.004916008 -0.010419857 2 6 0.007751626 -0.005153985 0.000256037 3 1 0.002909276 0.002788713 -0.000340067 4 1 0.002239789 0.000681117 0.004309606 5 1 0.001072899 -0.000172164 -0.003003958 6 6 -0.019042334 0.000414445 -0.007156733 7 1 0.002614097 -0.002942552 -0.000549488 8 1 0.001041549 -0.000464171 0.004068766 9 6 0.018974253 0.000346921 0.007151992 10 6 -0.007755845 -0.005075246 -0.000250154 11 1 -0.002569174 -0.002955339 0.000552796 12 1 -0.000998514 -0.000479142 -0.004085943 13 1 -0.001096214 -0.000133140 0.003001151 14 6 0.044050437 0.004715888 0.010415028 15 1 -0.002865378 0.002806959 0.000347891 16 1 -0.002287475 0.000705689 -0.004297066 ------------------------------------------------------------------- Cartesian Forces: Max 0.044050437 RMS 0.010517614 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C -0.044039( 1) 0.004916( 17) -0.010420( 33) 2 C 0.007752( 2) -0.005154( 18) 0.000256( 34) 3 H 0.002909( 3) 0.002789( 19) -0.000340( 35) 4 H 0.002240( 4) 0.000681( 20) 0.004310( 36) 5 H 0.001073( 5) -0.000172( 21) -0.003004( 37) 6 C -0.019042( 6) 0.000414( 22) -0.007157( 38) 7 H 0.002614( 7) -0.002943( 23) -0.000549( 39) 8 H 0.001042( 8) -0.000464( 24) 0.004069( 40) 9 C 0.018974( 9) 0.000347( 25) 0.007152( 41) 10 C -0.007756( 10) -0.005075( 26) -0.000250( 42) 11 H -0.002569( 11) -0.002955( 27) 0.000553( 43) 12 H -0.000999( 12) -0.000479( 28) -0.004086( 44) 13 H -0.001096( 13) -0.000133( 29) 0.003001( 45) 14 C 0.044050( 14) 0.004716( 30) 0.010415( 46) 15 H -0.002865( 15) 0.002807( 31) 0.000348( 47) 16 H -0.002287( 16) 0.000706( 32) -0.004297( 48) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044050437 RMS 0.010517614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 14 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.11669 Y1 0.10914 0.93745 Z1 -0.18749 0.02503 0.88076 X2 -0.10166 0.10247 0.07523 0.37629 Y2 -0.06568 -0.34467 -0.12296 0.00288 0.85193 Z2 0.06430 -0.14186 -0.21088 -0.30007 -0.01647 X3 -0.08250 -0.12749 0.06561 0.00834 0.03115 Y3 -0.10852 -0.36626 0.14364 -0.01716 -0.01896 Z3 0.06701 0.13950 -0.15391 -0.00788 -0.01192 X4 -0.03531 -0.01449 0.04800 -0.00347 0.02217 Y4 0.00067 -0.08293 -0.02018 0.00379 0.00400 Z4 0.06471 -0.02426 -0.47557 -0.00233 0.00794 X5 0.00072 -0.00151 0.01083 -0.10139 0.00069 Y5 0.01210 0.00322 -0.03923 0.00022 -0.08024 Z5 0.00272 0.00799 -0.00609 0.15203 0.00096 X6 0.14321 -0.07399 -0.01782 -0.09996 0.06391 Y6 0.06965 -0.09042 0.00860 -0.10649 -0.38191 Z6 -0.01792 -0.00854 0.01979 0.08060 0.13915 X7 -0.00228 0.00203 0.00624 0.00830 -0.03066 Y7 -0.00421 -0.00426 0.00297 0.01665 -0.01827 Z7 0.00084 0.00448 0.00006 -0.00713 0.01271 X8 -0.01920 0.00945 -0.00165 -0.00391 -0.02336 Y8 -0.00085 0.00187 -0.00037 -0.00541 0.00499 Z8 -0.00322 0.00168 0.00151 -0.00256 -0.00940 X9 -0.13538 0.07824 0.00968 -0.03509 -0.18868 Y9 0.07629 -0.04607 -0.00322 0.00303 0.07727 Z9 0.00984 -0.00309 -0.00027 0.00662 0.00537 X10 -0.03460 -0.00053 0.00785 -0.01604 0.00009 Y10 -0.18667 0.07806 0.00550 -0.00086 -0.17088 Z10 0.00758 -0.01034 0.00301 0.00088 -0.00041 X11 0.00743 -0.00468 -0.00045 -0.00070 0.00868 Y11 0.00005 0.00194 -0.00034 -0.00082 -0.00050 Z11 0.00350 -0.00223 0.00004 -0.00056 0.00380 X12 0.01266 -0.00872 -0.00002 0.00157 0.01759 Y12 0.00002 0.00068 0.00008 -0.00203 0.00045 Z12 0.00322 -0.00073 -0.00040 0.00076 0.00515 X13 -0.00017 -0.00038 -0.00002 0.00071 -0.00023 Y13 0.00093 0.00014 -0.00021 0.00005 0.00013 Z13 -0.00092 0.00192 0.00037 -0.00320 0.00000 X14 0.17479 -0.09924 -0.00015 -0.03368 0.18722 Y14 0.09797 -0.08949 0.00037 0.00109 0.07715 Z14 -0.00014 -0.00038 -0.05723 0.00781 -0.00552 X15 -0.01969 0.01891 0.00661 -0.00140 -0.00874 Y15 -0.00184 0.00152 -0.00011 0.00071 -0.00077 Z15 -0.00841 0.00800 0.00246 -0.00085 -0.00402 X16 -0.02472 0.01080 -0.02246 0.00209 -0.01702 Y16 0.00094 -0.00079 0.00042 0.00188 0.00029 Z16 -0.00561 0.00284 -0.00366 0.00065 -0.00438 Z2 X3 Y3 Z3 X4 Z2 0.82879 X3 -0.00879 0.09345 Y3 0.01810 0.11497 0.37576 Z3 0.01087 -0.06412 -0.15082 0.14435 X4 0.02059 -0.00110 0.00394 0.01287 0.06170 Y4 -0.03833 -0.00119 0.00861 0.03516 -0.00363 Z4 -0.00362 -0.00230 -0.00885 -0.00542 -0.05831 X5 0.13740 -0.00436 0.00069 -0.00279 0.00647 Y5 0.00036 -0.00093 0.00246 0.00038 0.00367 Z5 -0.42030 -0.00224 0.00085 0.00075 0.00370 X6 0.06975 -0.00437 0.00412 -0.00007 -0.01786 Y6 0.15775 -0.00166 -0.00427 -0.00463 -0.00916 Z6 -0.22442 0.00573 -0.00330 -0.00014 -0.00107 X7 -0.00798 0.00084 -0.00027 0.00013 0.00041 Y7 -0.01842 0.00043 -0.00092 -0.00076 0.00012 Z7 0.01161 0.00002 0.00084 0.00098 0.00020 X8 0.01997 0.00059 -0.00019 0.00028 0.00209 Y8 0.03785 -0.00035 0.00035 -0.00040 -0.00001 Z8 -0.00309 0.00062 -0.00036 0.00033 -0.00009 X9 0.00823 0.00758 -0.00010 0.00362 0.01225 Y9 -0.00935 -0.00498 0.00200 -0.00230 -0.00816 Z9 0.00230 -0.00028 -0.00027 0.00008 -0.00009 X10 0.00088 -0.00136 -0.00071 -0.00083 0.00217 Y10 0.00040 0.00874 -0.00080 0.00402 0.01702 Z10 0.00561 -0.00254 0.00044 -0.00113 -0.00345 X11 -0.00208 -0.00042 0.00029 -0.00023 -0.00098 Y11 0.00025 0.00034 -0.00020 0.00016 0.00010 Z11 -0.00101 -0.00027 0.00017 -0.00018 -0.00051 X12 -0.00402 -0.00110 0.00015 -0.00056 -0.00123 Y12 -0.00145 0.00012 -0.00012 0.00004 0.00004 Z12 0.00102 0.00007 -0.00016 0.00006 -0.00013 X13 0.00018 -0.00002 0.00013 0.00006 0.00014 Y13 -0.00004 0.00008 0.00004 -0.00007 -0.00025 Z13 0.00017 0.00034 -0.00019 0.00016 0.00026 X14 0.00763 -0.01977 0.00194 -0.00844 -0.02478 Y14 0.01030 -0.01881 0.00160 -0.00795 -0.01069 Z14 0.00301 0.00661 0.00008 0.00246 -0.02245 X15 -0.00254 0.00176 0.00018 0.00050 0.00244 Y15 -0.00043 -0.00019 0.00051 -0.00005 -0.00055 Z15 -0.00113 0.00050 0.00005 0.00000 0.00047 X16 -0.00345 0.00244 0.00054 0.00046 -0.00293 Y16 0.00132 -0.00023 0.00020 -0.00036 -0.00012 Z16 0.00108 0.00104 -0.00021 0.00073 0.00002 Y4 Z4 X5 Y5 Z5 Y4 0.07280 Z4 0.02548 0.48452 X5 0.00074 0.00132 0.09500 Y5 -0.00542 -0.00069 0.00002 0.07897 Z5 -0.00159 0.00065 -0.15725 -0.00078 0.42899 X6 0.00130 -0.00252 0.00027 -0.01253 0.00296 Y6 0.00196 -0.00107 0.00101 0.00338 -0.00834 Z6 0.00044 0.00156 0.01115 0.03959 -0.00596 X7 0.00042 0.00064 -0.00560 0.00088 -0.00271 Y7 0.00039 0.00035 -0.00068 0.00240 -0.00068 Z7 0.00046 0.00036 -0.00333 -0.00039 0.00063 X8 -0.00006 -0.00019 0.00822 -0.00345 0.00439 Y8 -0.00002 0.00001 -0.00082 -0.00540 0.00156 Z8 -0.00006 -0.00012 0.00202 0.00069 0.00083 X9 -0.00014 0.00287 0.00034 0.00092 -0.00080 Y9 0.00083 -0.00049 -0.00076 0.00021 0.00189 Z9 0.00008 -0.00034 0.00005 -0.00018 0.00040 X10 -0.00188 0.00067 0.00071 -0.00005 -0.00320 Y10 0.00022 0.00436 0.00024 0.00013 0.00003 Z10 -0.00131 0.00108 0.00018 0.00004 0.00017 X11 0.00013 0.00004 -0.00006 0.00010 0.00031 Y11 -0.00012 -0.00016 0.00013 0.00003 -0.00017 Z11 0.00005 0.00008 0.00005 -0.00003 0.00016 X12 0.00005 -0.00011 0.00015 -0.00020 0.00022 Y12 -0.00005 -0.00006 0.00030 0.00005 -0.00010 Z12 -0.00006 -0.00022 0.00006 -0.00007 -0.00016 X13 0.00028 0.00006 -0.00039 0.00000 0.00021 Y13 0.00005 -0.00005 0.00000 -0.00002 0.00001 Z13 -0.00011 -0.00015 0.00021 -0.00001 -0.00043 X14 -0.00083 -0.00560 -0.00019 -0.00093 -0.00094 Y14 -0.00074 -0.00280 0.00037 0.00014 -0.00192 Z14 -0.00031 -0.00364 -0.00002 0.00021 0.00037 X15 0.00022 0.00103 -0.00002 -0.00008 0.00034 Y15 0.00020 0.00020 -0.00013 0.00005 0.00019 Z15 0.00035 0.00073 0.00006 0.00007 0.00016 X16 0.00014 0.00002 0.00014 0.00025 0.00026 Y16 0.00021 0.00008 -0.00028 0.00005 0.00011 Z16 -0.00009 0.00011 0.00006 0.00005 -0.00015 X6 Y6 Z6 X7 Y7 X6 0.10350 Y6 -0.09084 0.96866 Z6 -0.20298 -0.03784 0.88227 X7 -0.07429 0.11799 0.06161 0.08374 Y7 0.09877 -0.37319 -0.14727 -0.10554 0.38241 Z7 0.06388 -0.14346 -0.15627 -0.06055 0.15463 X8 -0.03674 0.01363 0.06385 -0.00128 -0.00374 Y8 -0.00276 -0.08385 0.02020 0.00319 0.00873 Z8 0.08104 0.02525 -0.47304 -0.00149 0.00911 X9 0.18203 0.09748 -0.00321 -0.01869 -0.00114 Y9 -0.09868 -0.07441 -0.00035 0.01593 0.00088 Z9 -0.00322 0.00038 -0.04457 0.00508 -0.00030 X10 -0.03418 -0.00248 0.00658 -0.00074 0.00082 Y10 0.18923 0.07638 -0.00539 -0.00869 -0.00046 Z10 0.00828 0.00930 0.00230 -0.00208 -0.00024 X11 -0.01872 -0.01582 0.00508 0.00145 -0.00026 Y11 0.00125 0.00096 0.00027 0.00026 0.00048 Z11 -0.00782 -0.00676 0.00190 0.00043 -0.00004 X12 -0.02697 -0.01125 -0.01897 0.00215 -0.00059 Y12 -0.00120 -0.00093 -0.00038 0.00030 0.00020 Z12 -0.00686 -0.00323 -0.00328 0.00102 0.00014 X13 0.00033 0.00076 0.00005 -0.00006 -0.00013 Y13 -0.00092 0.00021 0.00018 -0.00010 0.00003 Z13 -0.00082 -0.00189 0.00040 0.00031 0.00017 X14 -0.13613 -0.07588 0.00985 0.00747 -0.00008 Y14 -0.07780 -0.04534 0.00304 0.00466 0.00192 Z14 0.00968 0.00316 -0.00026 -0.00045 0.00034 X15 0.00761 0.00496 -0.00028 -0.00043 -0.00033 Y15 0.00007 0.00197 0.00028 -0.00029 -0.00020 Z15 0.00364 0.00229 0.00008 -0.00023 -0.00016 X16 0.01228 0.00810 -0.00009 -0.00098 -0.00009 Y16 0.00009 0.00079 -0.00008 -0.00012 -0.00012 Z16 0.00288 0.00048 -0.00034 0.00004 0.00016 Z7 X8 Y8 Z8 X9 Z7 0.14629 X8 0.01096 0.06477 Y8 -0.03475 0.00459 0.07293 Z8 -0.00533 -0.07463 -0.02578 0.48108 X9 -0.00780 -0.02692 0.00133 -0.00686 0.10447 Y9 0.00680 0.01138 -0.00099 0.00326 0.09528 Z9 0.00190 -0.01898 0.00048 -0.00329 -0.20265 X10 -0.00058 0.00148 0.00203 0.00074 -0.09974 Y10 -0.00380 -0.01759 0.00053 -0.00516 -0.06535 Z10 -0.00101 -0.00402 0.00148 0.00102 0.06896 X11 0.00043 0.00215 -0.00031 0.00102 -0.07551 Y11 0.00004 0.00058 0.00020 -0.00015 -0.10040 Z11 -0.00002 0.00030 -0.00040 0.00069 0.06464 X12 0.00030 -0.00178 -0.00010 0.00018 -0.03674 Y12 0.00040 0.00010 0.00015 -0.00009 0.00248 Z12 0.00069 0.00018 0.00008 0.00013 0.08075 X13 0.00005 0.00016 -0.00030 0.00006 0.00034 Y13 0.00003 0.00020 0.00005 0.00007 0.01254 Z13 0.00016 0.00023 0.00009 -0.00016 0.00300 X14 0.00351 0.01270 -0.00008 0.00323 0.14325 Y14 0.00221 0.00866 0.00064 0.00072 0.07286 Z14 0.00004 -0.00002 -0.00008 -0.00040 -0.01785 X15 -0.00027 -0.00110 -0.00011 0.00007 -0.00439 Y15 -0.00017 -0.00014 -0.00011 0.00016 -0.00412 Z15 -0.00018 -0.00056 -0.00004 0.00006 -0.00005 X16 -0.00051 -0.00123 -0.00004 -0.00014 -0.01781 Y16 -0.00005 -0.00004 -0.00005 0.00006 -0.00121 Z16 0.00007 -0.00011 0.00006 -0.00022 -0.00253 Y9 Z9 X10 Y10 Z10 Y9 0.96774 Z9 0.03889 0.88244 X10 0.10509 0.07991 0.37623 Y10 -0.38222 -0.13962 -0.00048 0.85202 Z10 -0.15817 -0.22447 -0.29996 0.01795 0.82895 X11 -0.11965 0.06240 0.00837 0.03053 -0.00789 Y11 -0.37202 0.14691 -0.01679 -0.01837 0.01846 Z11 0.14310 -0.15625 -0.00720 -0.01269 0.01161 X12 -0.01390 0.06356 -0.00376 0.02342 0.01980 Y12 -0.08377 -0.02044 0.00545 0.00483 -0.03796 Z12 -0.02559 -0.47316 -0.00251 0.00941 -0.00311 X13 -0.00100 0.01097 -0.10135 -0.00059 0.13733 Y13 0.00332 -0.03966 -0.00015 -0.08024 -0.00096 Z13 0.00832 -0.00597 0.15198 -0.00165 -0.42037 X14 -0.07077 -0.01788 -0.10188 0.06447 0.06503 Y14 -0.09044 0.00863 -0.10366 -0.34443 0.14153 Z14 -0.00853 0.01978 0.07586 0.12265 -0.21090 X15 0.00166 0.00575 0.00827 -0.03131 -0.00887 Y15 -0.00425 0.00328 0.01704 -0.01889 -0.01805 Z15 0.00464 -0.00014 -0.00783 0.01194 0.01087 X16 0.00924 -0.00107 -0.00360 -0.02211 0.02077 Y16 0.00192 -0.00043 -0.00377 0.00412 0.03824 Z16 0.00108 0.00156 -0.00237 -0.00794 -0.00362 X11 Y11 Z11 X12 Y12 X11 0.08489 Y11 0.10717 0.38130 Z11 -0.06138 -0.15428 0.14626 X12 -0.00128 0.00379 0.01114 0.06465 Y12 -0.00312 0.00872 0.03470 -0.00452 0.07296 Z12 -0.00154 -0.00910 -0.00533 -0.07435 0.02609 X13 -0.00560 0.00072 -0.00333 0.00824 0.00075 Y13 -0.00084 0.00240 0.00040 0.00339 -0.00542 Z13 -0.00271 0.00069 0.00063 0.00438 -0.00158 X14 -0.00226 0.00420 0.00083 -0.01925 0.00096 Y14 -0.00204 -0.00427 -0.00449 -0.00935 0.00191 Z14 0.00622 -0.00301 0.00006 -0.00165 0.00037 X15 0.00084 -0.00044 0.00001 0.00059 0.00035 Y15 0.00026 -0.00092 -0.00084 0.00019 0.00035 Z15 0.00014 0.00076 0.00098 0.00029 0.00040 X16 0.00040 -0.00012 0.00020 0.00209 0.00000 Y16 -0.00042 0.00039 -0.00046 0.00005 -0.00003 Z16 0.00064 -0.00035 0.00036 -0.00019 -0.00001 Z12 X13 Y13 Z13 X14 Z12 0.48120 X13 0.00202 0.09495 Y13 -0.00071 -0.00008 0.07896 Z13 0.00082 -0.15720 0.00151 0.42905 X14 -0.00322 0.00065 -0.01208 0.00266 0.11582 Y14 -0.00166 0.00152 0.00329 -0.00802 -0.10527 Z14 0.00152 0.01103 0.03917 -0.00609 -0.18788 X15 0.00062 -0.00435 0.00096 -0.00224 -0.08142 Y15 0.00036 -0.00066 0.00246 -0.00083 0.10725 Z15 0.00033 -0.00279 -0.00037 0.00075 0.06634 X16 -0.00009 0.00645 -0.00373 0.00370 -0.03532 Y16 0.00006 -0.00080 -0.00540 0.00157 -0.00088 Z16 -0.00012 0.00133 0.00068 0.00065 0.06503 Y14 Z14 X15 Y15 Z15 Y14 0.93853 Z14 -0.02410 0.88052 X15 0.12624 0.06491 0.09241 Y15 -0.36749 -0.14382 -0.11371 0.37697 Z15 -0.13966 -0.15374 -0.06338 0.15099 0.14416 X16 0.01426 0.04832 -0.00112 -0.00389 0.01270 Y16 -0.08298 0.01976 0.00125 0.00861 -0.03523 Z16 0.02379 -0.47550 -0.00226 0.00885 -0.00541 X16 Y16 Z16 X16 0.06182 Y16 0.00366 0.07276 Z16 -0.05863 -0.02501 0.48445 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 129.64728 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 28 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.82563 0.00000 0.00000 0.00288 0.00288 1.82563 Y1 2.27970 0.00000 0.00000 0.00013 0.00013 2.27970 Z1 0.48125 0.00000 0.00000 0.00091 0.00091 0.48125 X2 2.67042 0.00000 0.00000 -0.00023 -0.00023 2.67042 Y2 -0.01508 0.00000 0.00000 0.00033 0.00033 -0.01508 Z2 -0.52482 0.00000 0.00000 -0.00036 -0.00036 -0.52482 X3 2.47746 0.00000 0.00000 0.00502 0.00502 2.47746 Y3 4.01556 0.00000 0.00000 0.00227 0.00227 4.01556 Z3 -0.37395 0.00000 0.00000 0.00088 0.00088 -0.37395 X4 1.57849 0.00000 0.00000 0.00515 0.00515 1.57849 Y4 2.41481 0.00000 0.00000 0.00085 0.00085 2.41481 Z4 2.50156 0.00000 0.00000 0.00416 0.00416 2.50156 X5 3.41145 0.00000 0.00000 0.00050 0.00050 3.41145 Y5 -0.01125 0.00000 0.00000 -0.00030 -0.00030 -0.01125 Z5 -2.42451 0.00000 0.00000 -0.00265 -0.00265 -2.42451 X6 1.85696 0.00000 0.00000 0.00100 0.00100 1.85696 Y6 -2.27973 0.00000 0.00000 -0.00047 -0.00047 -2.27973 Z6 0.48617 0.00000 0.00000 0.00066 0.00066 0.48617 X7 2.44902 0.00000 0.00000 0.00449 0.00449 2.44902 Y7 -4.03043 0.00000 0.00000 -0.00243 -0.00243 -4.03043 Z7 -0.37886 0.00000 0.00000 0.00078 0.00078 -0.37886 X8 1.53887 0.00000 0.00000 0.00327 0.00327 1.53887 Y8 -2.41760 0.00000 0.00000 -0.00058 -0.00058 -2.41760 Z8 2.49470 0.00000 0.00000 0.00395 0.00395 2.49470 X9 -1.86834 0.00000 0.00000 -0.00100 -0.00100 -1.86834 Y9 -2.27071 0.00000 0.00000 -0.00047 -0.00047 -2.27071 Z9 -0.48621 0.00000 0.00000 -0.00066 -0.00066 -0.48621 X10 -2.67039 0.00000 0.00000 0.00023 0.00023 -2.67039 Y10 -0.00216 0.00000 0.00000 0.00032 0.00032 -0.00216 Z10 0.52500 0.00000 0.00000 0.00036 0.00036 0.52500 X11 -2.47009 0.00000 0.00000 -0.00438 -0.00438 -2.47009 Y11 -4.01820 0.00000 0.00000 -0.00245 -0.00245 -4.01820 Z11 0.37863 0.00000 0.00000 -0.00077 -0.00077 0.37863 X12 -1.55183 0.00000 0.00000 -0.00318 -0.00318 -1.55183 Y12 -2.40978 0.00000 0.00000 -0.00060 -0.00060 -2.40978 Z12 -2.49486 0.00000 0.00000 -0.00396 -0.00396 -2.49486 X13 -3.41104 0.00000 0.00000 -0.00055 -0.00055 -3.41104 Y13 0.00499 0.00000 0.00000 -0.00023 -0.00023 0.00499 Z13 2.42483 0.00000 0.00000 0.00264 0.00264 2.42483 X14 -1.81410 0.00000 0.00000 -0.00288 -0.00288 -1.81410 Y14 2.28827 0.00000 0.00000 0.00014 0.00014 2.28827 Z14 -0.48123 0.00000 0.00000 -0.00091 -0.00091 -0.48123 X15 -2.45810 0.00000 0.00000 -0.00494 -0.00494 -2.45810 Y15 4.02754 0.00000 0.00000 0.00230 0.00230 4.02754 Z15 0.37298 0.00000 0.00000 -0.00085 -0.00085 0.37298 X16 -1.56525 0.00000 0.00000 -0.00524 -0.00524 -1.56525 Y16 2.42129 0.00000 0.00000 0.00091 0.00091 2.42129 Z16 -2.50150 0.00000 0.00000 -0.00416 -0.00416 -2.50150 Item Value Threshold Pt 4 Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.002474 0.001200 NO Predicted change in energy=-2.052875D-05 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0078 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0005 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0003 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0003 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.06147 NET REACTION COORDINATE UP TO THIS POINT = 0.25619 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 14 ---------------------------------------------------------------------- IRCMax TRANSITION STATE OPTIMIZATION ---------------------------------------------------------------------- IRCMax Energy= -230.069264 Rx coord=-.004061 Item Value Threshold IRCMax Converged? Maximum Displacement 0.000675 0.000900 yes RMS Displacement 0.000041 0.000600 yes Predicted change in energy= 3.871657D-06 ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.9661 -DE/DX = -0.044 ! ! Y1 1.2064 -DE/DX = 0.0049 ! ! Z1 0.2547 -DE/DX = -0.0104 ! ! X2 1.4131 -DE/DX = 0.0078 ! ! Y2 -0.008 -DE/DX = -0.0052 ! ! Z2 -0.2777 -DE/DX = 0.0003 ! ! X3 1.311 -DE/DX = 0.0029 ! ! Y3 2.1249 -DE/DX = 0.0028 ! ! Z3 -0.1979 -DE/DX = -0.0003 ! ! X4 0.8353 -DE/DX = 0.0022 ! ! Y4 1.2779 -DE/DX = 0.0007 ! ! Z4 1.3238 -DE/DX = 0.0043 ! ! X5 1.8053 -DE/DX = 0.0011 ! ! Y5 -0.006 -DE/DX = -0.0002 ! ! Z5 -1.283 -DE/DX = -0.003 ! ! X6 0.9827 -DE/DX = -0.019 ! ! Y6 -1.2064 -DE/DX = 0.0004 ! ! Z6 0.2573 -DE/DX = -0.0072 ! ! X7 1.296 -DE/DX = 0.0026 ! ! Y7 -2.1328 -DE/DX = -0.0029 ! ! Z7 -0.2005 -DE/DX = -0.0005 ! ! X8 0.8143 -DE/DX = 0.001 ! ! Y8 -1.2793 -DE/DX = -0.0005 ! ! Z8 1.3201 -DE/DX = 0.0041 ! ! X9 -0.9887 -DE/DX = 0.019 ! ! Y9 -1.2016 -DE/DX = 0.0003 ! ! Z9 -0.2573 -DE/DX = 0.0072 ! ! X10 -1.4131 -DE/DX = -0.0078 ! ! Y10 -0.0011 -DE/DX = -0.0051 ! ! Z10 0.2778 -DE/DX = -0.0003 ! ! X11 -1.3071 -DE/DX = -0.0026 ! ! Y11 -2.1263 -DE/DX = -0.003 ! ! Z11 0.2004 -DE/DX = 0.0006 ! ! X12 -0.8212 -DE/DX = -0.001 ! ! Y12 -1.2752 -DE/DX = -0.0005 ! ! Z12 -1.3202 -DE/DX = -0.0041 ! ! X13 -1.805 -DE/DX = -0.0011 ! ! Y13 0.0026 -DE/DX = -0.0001 ! ! Z13 1.2832 -DE/DX = 0.003 ! ! X14 -0.96 -DE/DX = 0.0441 ! ! Y14 1.2109 -DE/DX = 0.0047 ! ! Z14 -0.2547 -DE/DX = 0.0104 ! ! X15 -1.3008 -DE/DX = -0.0029 ! ! Y15 2.1313 -DE/DX = 0.0028 ! ! Z15 0.1974 -DE/DX = 0.0003 ! ! X16 -0.8283 -DE/DX = -0.0023 ! ! Y16 1.2813 -DE/DX = 0.0007 ! ! Z16 -1.3237 -DE/DX = -0.0043 ! ------------------------------------------------------------------------ ---------------------------------------------------------------------- ---------------------------------------------------------------------- Summary of IRCMax reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- LowLevel RX.COORD HighLeve X1 Y1 1 -230.07065 -0.08091-230.07065 0.98066 1.20323 2 -230.06927 0.00000-230.06927 0.98030 1.20377 3 -230.07117 0.08612-230.07117 0.96608 1.20636 4 -230.07117 0.17224-230.07117 0.96608 1.20636 5 -230.07117 0.25619-230.07117 0.96608 1.20636 Z1 X2 Y2 Z2 X3 1 0.25650 1.41318 -0.00186 -0.27771 1.30686 2 0.25692 1.41244 -0.00331 -0.27774 1.30584 3 0.25466 1.41313 -0.00798 -0.27772 1.31101 4 0.25466 1.41313 -0.00798 -0.27772 1.31101 5 0.25466 1.41313 -0.00798 -0.27772 1.31101 Y3 Z3 X4 Y4 Z4 1 2.12639 -0.19990 0.82167 1.27560 1.32094 2 2.12261 -0.19856 0.82623 1.27599 1.31757 3 2.12494 -0.19788 0.83530 1.27786 1.32376 4 2.12494 -0.19788 0.83530 1.27786 1.32377 5 2.12494 -0.19788 0.83530 1.27786 1.32377 X5 Y5 Z5 X6 Y6 1 1.80529 -0.00268 -1.28309 0.96777 -1.20944 2 1.80412 -0.00419 -1.27976 0.97413 -1.20852 3 1.80526 -0.00595 -1.28299 0.98266 -1.20638 4 1.80526 -0.00595 -1.28300 0.98266 -1.20638 5 1.80526 -0.00595 -1.28300 0.98266 -1.20638 Z6 X7 Y7 Z7 X8 1 0.25536 1.30035 -2.13161 -0.19847 0.82818 2 0.25660 1.29521 -2.12899 -0.19884 0.81986 3 0.25727 1.29596 -2.13281 -0.20048 0.81433 4 0.25727 1.29597 -2.13281 -0.20048 0.81433 5 0.25727 1.29597 -2.13281 -0.20048 0.81433 Y8 Z8 X9 Y9 Z9 1 -1.28175 1.32334 -0.97381 -1.20474 -0.25538 2 -1.28001 1.31732 -0.98016 -1.20379 -0.25662 3 -1.27934 1.32013 -0.98869 -1.20161 -0.25729 4 -1.27934 1.32014 -0.98869 -1.20161 -0.25729 5 -1.27934 1.32014 -0.98869 -1.20161 -0.25729 X10 Y10 Z10 X11 Y11 1 -1.41313 0.00499 0.27781 -1.31147 -2.12510 2 -1.41240 0.00353 0.27784 -1.30639 -2.12249 3 -1.41311 -0.00114 0.27782 -1.30711 -2.12633 4 -1.41311 -0.00114 0.27782 -1.30711 -2.12634 5 -1.41311 -0.00114 0.27782 -1.30711 -2.12634 Z11 X12 Y12 Z12 X13 1 0.19835 -0.83505 -1.27753 -1.32341 -1.80507 2 0.19872 -0.82677 -1.27582 -1.31738 -1.80387 3 0.20036 -0.82119 -1.27520 -1.32021 -1.80504 4 0.20036 -0.82119 -1.27520 -1.32022 -1.80504 5 0.20036 -0.82119 -1.27520 -1.32022 -1.80504 Y13 Z13 X14 Y14 Z14 1 0.00592 1.28325 -0.97457 1.20784 -0.25649 2 0.00436 1.27993 -0.97421 1.20837 -0.25692 3 0.00264 1.28316 -0.95998 1.21090 -0.25466 4 0.00264 1.28316 -0.95998 1.21090 -0.25466 5 0.00264 1.28316 -0.95998 1.21090 -0.25466 X15 Y15 Z15 X16 Y16 1 -1.29660 2.13271 0.19940 -0.81470 1.27897 2 -1.29564 2.12892 0.19805 -0.81919 1.27936 3 -1.30077 2.13128 0.19737 -0.82829 1.28129 4 -1.30077 2.13128 0.19737 -0.82829 1.28129 5 -1.30077 2.13128 0.19737 -0.82829 1.28129 Z16 1 -1.32089 2 -1.31754 3 -1.32373 4 -1.32374 5 -1.32374 ---------------------------------------------------------------------- Total number of gradient calculations: 33 Total number of points: 4 Average number of gradient calculations: 8.25000 ---------------------------------------------------------------------- Start of Gaussian Input File: %Chk=Step1 #P SCF=Tight RHF/STO-3G Title Card Required IRC Step 1 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12490598 Y1=0.9806601 Z1=1.20323208 X2=0.25650021 Y2=1.41317822 Z2=-0.0018564 X3=-0.27771447 Y3=1.30685704 Z3=2.12638609 X4=-0.19989819 Y4=0.82167255 Z4=1.27559874 X5=1.32093563 Y5=1.80528724 Z5=-0.00267628 X6=-1.28308822 Y6=0.96777147 Z6=-1.20944484 X7=0.25535568 Y7=1.30035443 Z7=-2.13160896 X8=-0.19846866 Y8=0.82818015 Z8=-1.2817469 X9=1.32334145 Y9=-0.97380987 Z9=-1.20474228 X10=-0.25537693 Y10=-1.41313035 Z10=0.00498541 X11=0.27781377 Y11=-1.31146782 Z11=-2.1251011 X12=0.19835345 Y12=-0.83504933 Z12=-1.27752728 X13=-1.32341373 Y13=-1.80507339 Z13=0.00591774 X14=1.2832457 Y14=-0.97457454 Z14=1.20784016 X15=-0.25649442 Y15=-1.29659556 Z15=2.13270756 X16=0.19940167 Y16=-0.81470264 Z16=1.27896968 --Link1-- %Chk=Step2 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 2 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12489321 Y1=0.98029739 Z1=1.2037653 X2=0.25692426 Y2=1.41243675 Z2=-0.00330547 X3=-0.27774402 Y3=1.30584315 Z3=2.12261146 X4=-0.19856452 Y4=0.8262288 Z4=1.27599137 X5=1.31756702 Y5=1.804116 Z5=-0.0041877 X6=-1.27976357 Y6=0.97413493 Z6=-1.20852386 X7=0.25660291 Y7=1.29521074 Z7=-2.12899236 X8=-0.19884018 Y8=0.81985769 Z8=-1.2800134 X9=1.31732263 Y9=-0.98016283 Z9=-1.20379361 X10=-0.25662367 Y10=-1.41239756 Z10=0.00352873 X11=0.27784274 Y11=-1.30639045 Z11=-2.12248657 X12=0.19871682 Y12=-0.8267698 Z12=-1.27581848 X13=-1.31738179 Y13=-1.80387261 Z13=0.00436157 X14=1.279929 Y14=-0.97420787 Z14=1.20837025 X15=-0.25691759 Y15=-1.29563976 Z15=2.12892263 X16=0.1980502 Y16=-0.8191886 Z16=1.27936337 --Link1-- %Chk=Step3 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 3 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96607651 Z1=1.20636451 X2=0.25466441 Y2=1.41312781 Z2=-0.00798275 X3=-0.27772137 Y3=1.31101104 Z3=2.12493794 X4=-0.19788082 Y4=0.83530008 Z4=1.27786395 X5=1.32375971 Y5=1.80526162 Z5=-0.00595135 X6=-1.28299021 Y6=0.98266156 Z6=-1.20637896 X7=0.25727285 Y7=1.29596351 Z7=-2.13280538 X8=-0.20047966 Y8=0.8143332 Z8=-1.27933865 X9=1.32012666 Y9=-0.98868649 Z9=-1.20160654 X10=-0.25729378 Y10=-1.41310887 Z10=-0.00114172 X11=0.27782054 Y11=-1.30711039 Z11=-2.12633074 X12=0.20035651 Y12=-0.82119305 Z12=-1.2751988 X13=-1.32021114 Y13=-1.80504015 Z13=0.00263884 X14=1.28315712 Y14=-0.95997537 Z14=1.21090179 X15=-0.25465667 Y15=-1.30076858 Z15=2.13127713 X16=0.1973666 Y16=-0.82829484 Z16=1.28128973 --Link1-- %Chk=Step4 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 4 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96608046 Z1=1.20636332 X2=0.25466483 Y2=1.41312785 Z2=-0.00798166 X3=-0.27772101 Y3=1.31101457 Z3=2.12494496 X4=-0.19788441 Y4=0.83529877 Z4=1.27786428 X5=1.32376919 Y5=1.80526353 Z5=-0.00595089 X6=-1.28299633 Y6=0.98266019 Z6=-1.20637888 X7=0.2572726 Y7=1.29596713 Z7=-2.13281203 X8=-0.20048291 Y8=0.81433418 Z8=-1.27933954 X9=1.32013639 Y9=-0.98868511 Z9=-1.20160646 X10=-0.25729353 Y10=-1.41310891 Z10=-0.00114064 X11=0.27782018 Y11=-1.30711405 Z11=-2.12633739 X12=0.20035976 Y12=-0.82119402 Z12=-1.2751997 X13=-1.32022094 Y13=-1.80504208 Z13=0.00263932 X14=1.28316325 Y14=-0.95997932 Z14=1.21090061 X15=-0.2546571 Y15=-1.30077208 Z15=2.13128417 X16=0.19737017 Y16=-0.82829354 Z16=1.28129005 --Link1-- %Chk=Step5 #P SCF=Tight Guess=TCheck RHF/STO-3G Title Card Required IRC Step 5 0 0 C,0,X1,Y1,Z1 C,0,X2,Y2,Z2 H,0,X3,Y3,Z3 H,0,X4,Y4,Z4 H,0,X5,Y5,Z5 C,0,X6,Y6,Z6 H,0,X7,Y7,Z7 H,0,X8,Y8,Z8 C,0,X9,Y9,Z9 C,0,X10,Y10,Z10 H,0,X11,Y11,Z11 H,0,X12,Y12,Z12 H,0,X13,Y13,Z13 C,0,X14,Y14,Z14 H,0,X15,Y15,Z15 H,0,X16,Y16,Z16 Variables: X1=-2.12491081 Y1=0.96608047 Z1=1.20636332 X2=0.25466483 Y2=1.41312785 Z2=-0.00798166 X3=-0.27772101 Y3=1.31101459 Z3=2.124945 X4=-0.19788442 Y4=0.83529877 Z4=1.27786429 X5=1.32376924 Y5=1.80526354 Z5=-0.00595089 X6=-1.28299636 Y6=0.98266019 Z6=-1.20637888 X7=0.2572726 Y7=1.29596715 Z7=-2.13281206 X8=-0.20048293 Y8=0.81433418 Z8=-1.27933955 X9=1.32013644 Y9=-0.98868511 Z9=-1.20160646 X10=-0.25729353 Y10=-1.4131089 Z10=-0.00114064 X11=0.27782018 Y11=-1.30711406 Z11=-2.12633742 X12=0.20035978 Y12=-0.82119401 Z12=-1.27519971 X13=-1.32022098 Y13=-1.80504209 Z13=0.00263932 X14=1.28316328 Y14=-0.95997933 Z14=1.21090061 X15=-0.2546571 Y15=-1.30077209 Z15=2.1312842 X16=0.19737019 Y16=-0.82829353 Z16=1.28129006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.966080 1.206363 0.254665 2 2 C 0 1.413128 -0.007982 -0.277721 3 3 H 0 1.311015 2.124945 -0.197884 4 4 H 0 0.835299 1.277864 1.323769 5 5 H 0 1.805264 -0.005951 -1.282996 6 6 C 0 0.982660 -1.206379 0.257273 7 7 H 0 1.295967 -2.132812 -0.200483 8 8 H 0 0.814334 -1.279340 1.320136 9 9 C 0 -0.988685 -1.201606 -0.257294 10 10 C 0 -1.413109 -0.001141 0.277820 11 11 H 0 -1.307114 -2.126337 0.200360 12 12 H 0 -0.821194 -1.275200 -1.320221 13 13 H 0 -1.805042 0.002639 1.283163 14 14 C 0 -0.959979 1.210901 -0.254657 15 15 H 0 -1.300772 2.131284 0.197370 16 16 H 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966080 1.206363 0.254665 2 6 0 1.413128 -0.007982 -0.277721 3 1 0 1.311015 2.124945 -0.197884 4 1 0 0.835299 1.277864 1.323769 5 1 0 1.805264 -0.005951 -1.282996 6 6 0 0.982660 -1.206379 0.257273 7 1 0 1.295967 -2.132812 -0.200483 8 1 0 0.814334 -1.279340 1.320136 9 6 0 -0.988685 -1.201606 -0.257294 10 6 0 -1.413109 -0.001141 0.277820 11 1 0 -1.307114 -2.126337 0.200360 12 1 0 -0.821194 -1.275200 -1.320221 13 1 0 -1.805042 0.002639 1.283163 14 6 0 -0.959979 1.210901 -0.254657 15 1 0 -1.300772 2.131284 0.197370 16 1 0 -0.828294 1.281290 -1.323738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399257 0.000000 3 H 1.080543 2.136862 0.000000 4 H 1.079445 2.133555 1.805348 0.000000 5 H 2.130337 1.079052 2.441816 3.063371 0.000000 6 C 2.412801 1.381187 3.378269 2.707507 2.118993 7 H 3.386160 2.129459 4.257784 3.764077 2.440237 8 H 2.708685 2.127922 3.760350 2.557292 3.062639 9 C 3.143490 2.682138 4.044514 3.460412 3.207461 10 C 2.668172 2.880328 3.488178 2.790197 3.576883 11 H 4.034508 3.480763 5.008652 4.176191 4.047626 12 H 3.439879 2.772155 4.167366 4.031475 2.917303 13 H 3.191533 3.576743 4.050616 2.932447 4.429397 14 C 1.992269 2.667929 2.448696 2.391430 3.191360 15 H 2.448955 3.488183 2.641533 2.561230 4.050520 16 H 2.390972 2.789327 2.560457 3.126795 2.931599 6 7 8 9 10 6 C 0.000000 7 H 1.079805 0.000000 8 H 1.078581 1.809052 0.000000 9 C 2.037401 2.467794 2.396916 0.000000 10 C 2.681927 3.480214 2.771591 1.381159 0.000000 11 H 2.468325 2.633771 2.543983 1.079801 2.129248 12 H 2.397314 2.543950 3.105875 1.078556 2.127751 13 H 3.207095 4.046927 2.916499 2.118880 1.079046 14 C 3.143113 4.033937 3.439398 2.412679 1.399251 15 H 4.044459 5.008379 4.167329 3.378206 2.136897 16 H 3.459428 4.174959 4.030524 2.706992 2.133454 11 12 13 14 15 11 H 0.000000 12 H 1.809066 0.000000 13 H 2.439864 3.062424 0.000000 14 C 3.385956 2.708391 2.130474 0.000000 15 H 4.257627 3.759948 2.442205 1.080544 0.000000 16 H 3.763518 2.556502 3.063482 1.079458 1.805408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965963 -1.206338 0.255299 2 6 0 -1.413310 0.008028 -0.276786 3 1 0 -1.311235 -2.124903 -0.197026 4 1 0 -0.834477 -1.277849 1.324316 5 1 0 -1.806111 0.006019 -1.281802 6 6 0 -0.982438 1.206405 0.257928 7 1 0 -1.296008 2.132853 -0.199617 8 1 0 -0.813406 1.279354 1.320680 9 6 0 0.988567 1.201551 -0.257942 10 6 0 1.413293 0.001064 0.276886 11 1 0 1.307338 2.126266 0.199504 12 1 0 0.820376 1.275155 -1.320758 13 1 0 1.805891 -0.002736 1.281969 14 6 0 0.959760 -1.210955 -0.255297 15 1 0 1.300812 -2.131355 0.196501 16 1 0 0.827364 -1.281335 -1.324291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854869 4.0370760 2.4726284 This type of calculation cannot be archived. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 4 minutes 17.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:14:52 2012.