Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-1630.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1654. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-chair-ts-fr-step2.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07077 -1.20761 -0.25384 C -1.44027 0.00049 0.30494 H -1.80316 0.00047 1.3179 H -1.35933 -2.1287 0.21773 H -0.89614 -1.27467 -1.31036 C -1.06992 1.20829 -0.2534 H -1.35732 2.12944 0.21874 H -0.89485 1.27558 -1.3098 C 1.07092 1.20758 0.25339 C 1.4402 -0.0005 -0.30498 H 1.80282 -0.00088 -1.31805 H 1.35873 2.12856 -0.21883 H 0.89616 1.27518 1.30984 C 1.06984 -1.20831 0.2539 H 1.3577 -2.1296 -0.21769 H 0.89534 -1.27504 1.31046 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,4) 1.0743 estimate D2E/DX2 ! ! R3 R(1,5) 1.073 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,3) 1.076 estimate D2E/DX2 ! ! R6 R(2,6) 1.3812 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3812 estimate D2E/DX2 ! ! R11 R(9,12) 1.0743 estimate D2E/DX2 ! ! R12 R(9,13) 1.0729 estimate D2E/DX2 ! ! R13 R(10,11) 1.076 estimate D2E/DX2 ! ! R14 R(10,14) 1.3814 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0291 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.7688 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.6241 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.984 estimate D2E/DX2 ! ! A5 A(4,1,14) 99.1939 estimate D2E/DX2 ! ! A6 A(5,1,14) 93.9497 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0988 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.9733 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.0998 estimate D2E/DX2 ! ! A10 A(2,6,7) 120.0287 estimate D2E/DX2 ! ! A11 A(2,6,8) 119.7763 estimate D2E/DX2 ! ! A12 A(2,6,9) 99.644 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9991 estimate D2E/DX2 ! ! A14 A(7,6,9) 99.1706 estimate D2E/DX2 ! ! A15 A(8,6,9) 93.9022 estimate D2E/DX2 ! ! A16 A(6,9,10) 99.6328 estimate D2E/DX2 ! ! A17 A(6,9,12) 99.1589 estimate D2E/DX2 ! ! A18 A(6,9,13) 93.916 estimate D2E/DX2 ! ! A19 A(10,9,12) 120.0354 estimate D2E/DX2 ! ! A20 A(10,9,13) 119.7837 estimate D2E/DX2 ! ! A21 A(12,9,13) 114.9891 estimate D2E/DX2 ! ! A22 A(9,10,11) 118.1026 estimate D2E/DX2 ! ! A23 A(9,10,14) 121.9727 estimate D2E/DX2 ! ! A24 A(11,10,14) 118.0954 estimate D2E/DX2 ! ! A25 A(1,14,10) 99.6258 estimate D2E/DX2 ! ! A26 A(1,14,15) 99.1886 estimate D2E/DX2 ! ! A27 A(1,14,16) 93.9588 estimate D2E/DX2 ! ! A28 A(10,14,15) 120.0255 estimate D2E/DX2 ! ! A29 A(10,14,16) 119.7605 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9937 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 14.4524 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 178.7574 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 167.6589 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -28.0361 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -92.1183 estimate D2E/DX2 ! ! D6 D(14,1,2,6) 72.1867 estimate D2E/DX2 ! ! D7 D(2,1,14,10) -55.0222 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -177.8123 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 66.0692 estimate D2E/DX2 ! ! D10 D(4,1,14,10) -177.8172 estimate D2E/DX2 ! ! D11 D(4,1,14,15) 59.3927 estimate D2E/DX2 ! ! D12 D(4,1,14,16) -56.7258 estimate D2E/DX2 ! ! D13 D(5,1,14,10) 66.0753 estimate D2E/DX2 ! ! D14 D(5,1,14,15) -56.7148 estimate D2E/DX2 ! ! D15 D(5,1,14,16) -172.8333 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -178.7234 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 28.0127 estimate D2E/DX2 ! ! D18 D(1,2,6,9) -72.168 estimate D2E/DX2 ! ! D19 D(3,2,6,7) -14.4186 estimate D2E/DX2 ! ! D20 D(3,2,6,8) -167.6825 estimate D2E/DX2 ! ! D21 D(3,2,6,9) 92.1368 estimate D2E/DX2 ! ! D22 D(2,6,9,10) 54.9788 estimate D2E/DX2 ! ! D23 D(2,6,9,12) 177.7724 estimate D2E/DX2 ! ! D24 D(2,6,9,13) -66.1276 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 177.7722 estimate D2E/DX2 ! ! D26 D(7,6,9,12) -59.4342 estimate D2E/DX2 ! ! D27 D(7,6,9,13) 56.6658 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -66.1186 estimate D2E/DX2 ! ! D29 D(8,6,9,12) 56.675 estimate D2E/DX2 ! ! D30 D(8,6,9,13) 172.775 estimate D2E/DX2 ! ! D31 D(6,9,10,11) 92.1241 estimate D2E/DX2 ! ! D32 D(6,9,10,14) -72.1748 estimate D2E/DX2 ! ! D33 D(12,9,10,11) -14.4122 estimate D2E/DX2 ! ! D34 D(12,9,10,14) -178.7112 estimate D2E/DX2 ! ! D35 D(13,9,10,11) -167.6836 estimate D2E/DX2 ! ! D36 D(13,9,10,14) 28.0175 estimate D2E/DX2 ! ! D37 D(9,10,14,1) 72.2003 estimate D2E/DX2 ! ! D38 D(9,10,14,15) 178.7644 estimate D2E/DX2 ! ! D39 D(9,10,14,16) -28.0321 estimate D2E/DX2 ! ! D40 D(11,10,14,1) -92.0998 estimate D2E/DX2 ! ! D41 D(11,10,14,15) 14.4644 estimate D2E/DX2 ! ! D42 D(11,10,14,16) 167.6679 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070766 -1.207608 -0.253839 2 6 0 -1.440265 0.000491 0.304937 3 1 0 -1.803164 0.000468 1.317903 4 1 0 -1.359325 -2.128701 0.217727 5 1 0 -0.896144 -1.274673 -1.310360 6 6 0 -1.069915 1.208288 -0.253395 7 1 0 -1.357318 2.129445 0.218743 8 1 0 -0.894851 1.275580 -1.309795 9 6 0 1.070918 1.207576 0.253392 10 6 0 1.440198 -0.000496 -0.304984 11 1 0 1.802816 -0.000884 -1.318054 12 1 0 1.358731 2.128564 -0.218832 13 1 0 0.896155 1.275176 1.309835 14 6 0 1.069841 -1.208307 0.253900 15 1 0 1.357701 -2.129599 -0.217686 16 1 0 0.895341 -1.275043 1.310457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381399 0.000000 3 H 2.113346 1.076010 0.000000 4 H 1.074268 2.132514 2.437364 0.000000 5 H 1.072952 2.128683 3.058829 1.810787 0.000000 6 C 2.415896 1.381183 2.113163 3.382486 2.704157 7 H 3.382509 2.132312 2.437103 4.258146 3.760166 8 H 2.704110 2.128541 3.058716 3.760078 2.550253 9 C 3.267600 2.786710 3.294032 4.127723 3.532168 10 C 2.786517 2.944329 3.626729 3.555252 2.844785 11 H 3.293359 3.626525 4.466696 4.109181 2.984458 12 H 4.127194 3.554914 4.109493 5.069785 4.225863 13 H 3.532432 2.844909 2.985175 4.226852 4.071792 14 C 2.200000 2.786473 3.293539 2.597938 2.513247 15 H 2.597850 3.555142 4.109293 2.751693 2.646630 16 H 2.513394 2.844840 2.984781 2.646944 3.174603 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072920 1.810909 0.000000 9 C 2.200000 2.597571 2.512454 0.000000 10 C 2.786483 3.554860 2.844375 1.381155 0.000000 11 H 3.293658 4.109318 2.984433 2.113171 1.076013 12 H 2.597388 2.751072 2.645074 1.074267 2.132359 13 H 2.512687 2.645449 3.173353 1.072933 2.128605 14 C 3.267390 4.127096 3.531976 2.415883 1.381421 15 H 4.127479 5.069640 4.226338 3.382440 2.132489 16 H 3.531968 4.225736 4.071387 2.703999 2.128612 11 12 13 14 15 11 H 0.000000 12 H 2.437221 0.000000 13 H 3.058785 1.810821 0.000000 14 C 2.113330 3.382550 2.704229 0.000000 15 H 2.437287 4.258164 3.760165 1.074261 0.000000 16 H 3.058768 3.760053 2.550219 1.072948 1.810874 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 -1.070766 1.207608 0.253839 2 6 0 -1.440265 -0.000491 -0.304937 3 1 0 -1.803164 -0.000468 -1.317903 4 1 0 -1.359325 2.128701 -0.217727 5 1 0 -0.896144 1.274673 1.310360 6 6 0 -1.069915 -1.208288 0.253395 7 1 0 -1.357318 -2.129445 -0.218743 8 1 0 -0.894851 -1.275580 1.309795 9 6 0 1.070918 -1.207576 -0.253392 10 6 0 1.440198 0.000496 0.304984 11 1 0 1.802816 0.000884 1.318054 12 1 0 1.358731 -2.128564 0.218832 13 1 0 0.896155 -1.275176 -1.309835 14 6 0 1.069841 1.208307 -0.253900 15 1 0 1.357701 2.129599 0.217686 16 1 0 0.895341 1.275043 -1.310457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618122 3.6640119 2.3302340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7232967865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185185 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75809 -0.74721 -0.65311 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52958 -0.51243 -0.50420 -0.49622 Alpha occ. eigenvalues -- -0.47973 -0.30272 -0.30060 Alpha virt. eigenvalues -- 0.15808 0.16893 0.28179 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31967 0.32719 0.32984 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38745 0.41750 0.53950 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58631 0.87535 0.88078 0.88574 Alpha virt. eigenvalues -- 0.93208 0.98204 0.99651 1.06224 1.07158 Alpha virt. eigenvalues -- 1.07228 1.08357 1.11646 1.13233 1.18321 Alpha virt. eigenvalues -- 1.24307 1.30018 1.30325 1.31632 1.33877 Alpha virt. eigenvalues -- 1.34737 1.38110 1.40393 1.41086 1.43298 Alpha virt. eigenvalues -- 1.46196 1.51037 1.60777 1.64797 1.65625 Alpha virt. eigenvalues -- 1.75782 1.86357 1.97275 2.23368 2.26194 Alpha virt. eigenvalues -- 2.66224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303979 0.441194 -0.040896 0.389695 0.397081 -0.106030 2 C 0.441194 5.272767 0.405896 -0.046106 -0.051654 0.441406 3 H -0.040896 0.405896 0.464231 -0.002141 0.002195 -0.040917 4 H 0.389695 -0.046106 -0.002141 0.470990 -0.023640 0.003066 5 H 0.397081 -0.051654 0.002195 -0.023640 0.469780 0.000585 6 C -0.106030 0.441406 -0.040917 0.003066 0.000585 5.304245 7 H 0.003066 -0.046130 -0.002142 -0.000058 -0.000016 0.389721 8 H 0.000584 -0.051658 0.002196 -0.000016 0.001812 0.397117 9 C -0.016848 -0.036285 0.000132 0.000123 0.000322 0.096209 10 C -0.036306 -0.038502 0.000026 0.000511 -0.003738 -0.036318 11 H 0.000132 0.000026 0.000003 -0.000007 0.000266 0.000133 12 H 0.000123 0.000512 -0.000007 0.000000 -0.000005 -0.006572 13 H 0.000322 -0.003740 0.000266 -0.000005 0.000002 -0.011848 14 C 0.096632 -0.036313 0.000132 -0.006573 -0.011843 -0.016855 15 H -0.006580 0.000511 -0.000007 -0.000046 -0.000244 0.000124 16 H -0.011837 -0.003736 0.000266 -0.000244 0.000522 0.000322 7 8 9 10 11 12 1 C 0.003066 0.000584 -0.016848 -0.036306 0.000132 0.000123 2 C -0.046130 -0.051658 -0.036285 -0.038502 0.000026 0.000512 3 H -0.002142 0.002196 0.000132 0.000026 0.000003 -0.000007 4 H -0.000058 -0.000016 0.000123 0.000511 -0.000007 0.000000 5 H -0.000016 0.001812 0.000322 -0.003738 0.000266 -0.000005 6 C 0.389721 0.397117 0.096209 -0.036318 0.000133 -0.006572 7 H 0.470962 -0.023621 -0.006569 0.000512 -0.000007 -0.000048 8 H -0.023621 0.469705 -0.011861 -0.003746 0.000266 -0.000247 9 C -0.006569 -0.011861 5.304205 0.441419 -0.040915 0.389715 10 C 0.000512 -0.003746 0.441419 5.272794 0.405895 -0.046123 11 H -0.000007 0.000266 -0.040915 0.405895 0.464238 -0.002142 12 H -0.000048 -0.000247 0.389715 -0.046123 -0.002142 0.470968 13 H -0.000246 0.000524 0.397109 -0.051643 0.002195 -0.023632 14 C 0.000123 0.000322 -0.106038 0.441186 -0.040901 0.003066 15 H 0.000000 -0.000005 0.003067 -0.046111 -0.002141 -0.000058 16 H -0.000005 0.000002 0.000586 -0.051668 0.002196 -0.000016 13 14 15 16 1 C 0.000322 0.096632 -0.006580 -0.011837 2 C -0.003740 -0.036313 0.000511 -0.003736 3 H 0.000266 0.000132 -0.000007 0.000266 4 H -0.000005 -0.006573 -0.000046 -0.000244 5 H 0.000002 -0.011843 -0.000244 0.000522 6 C -0.011848 -0.016855 0.000124 0.000322 7 H -0.000246 0.000123 0.000000 -0.000005 8 H 0.000524 0.000322 -0.000005 0.000002 9 C 0.397109 -0.106038 0.003067 0.000586 10 C -0.051643 0.441186 -0.046111 -0.051668 11 H 0.002195 -0.040901 -0.002141 0.002196 12 H -0.023632 0.003066 -0.000058 -0.000016 13 H 0.469698 0.000581 -0.000016 0.001813 14 C 0.000581 5.304013 0.389698 0.397081 15 H -0.000016 0.389698 0.470980 -0.023628 16 H 0.001813 0.397081 -0.023628 0.469772 Mulliken charges: 1 1 C -0.414310 2 C -0.248189 3 H 0.210768 4 H 0.214450 5 H 0.218576 6 C -0.414385 7 H 0.214457 8 H 0.218626 9 C -0.414371 10 C -0.248189 11 H 0.210763 12 H 0.214465 13 H 0.218621 14 C -0.414312 15 H 0.214456 16 H 0.218574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018716 2 C -0.037421 6 C 0.018698 9 C 0.018715 10 C -0.037426 14 C 0.018719 Electronic spatial extent (au): = 594.6368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= -35.6226 ZZ= -36.6074 XY= -0.0032 XZ= 1.9025 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2405 YY= 3.1127 ZZ= 2.1279 XY= -0.0032 XZ= 1.9025 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0031 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0104 XXZ= -0.0025 XZZ= 0.0012 YZZ= -0.0020 YYZ= 0.0003 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8939 YYYY= -307.7609 ZZZZ= -87.0958 XXXY= -0.0225 XXXZ= 13.5485 YYYX= -0.0074 YYYZ= 0.0072 ZZZX= 2.5902 ZZZY= 0.0026 XXYY= -116.3963 XXZZ= -78.7462 YYZZ= -68.7584 XXYZ= 0.0035 YYXZ= 4.1239 ZZXY= -0.0014 N-N= 2.277232967865D+02 E-N=-9.937194536686D+02 KE= 2.311158886391D+02 Calling FoFJK, ICntrl= 2127 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 0.011003662 -0.000020767 0.002628497 2 6 0.000019441 -0.000051832 0.000018502 3 1 -0.000011993 -0.000005578 -0.000020042 4 1 0.000028706 0.000004496 0.000018890 5 1 0.000030855 0.000022920 0.000030327 6 6 0.010908143 0.000057120 0.002572946 7 1 0.000018628 0.000004564 -0.000006044 8 1 0.000000041 -0.000008293 0.000011269 9 6 -0.010934953 0.000104037 -0.002559278 10 6 -0.000014818 -0.000093549 -0.000020006 11 1 0.000015425 0.000002858 0.000023215 12 1 -0.000005445 -0.000006024 -0.000004753 13 1 -0.000008085 -0.000029391 -0.000018638 14 6 -0.010982815 0.000021226 -0.002637202 15 1 -0.000030593 -0.000004881 -0.000008682 16 1 -0.000036199 0.000003094 -0.000029001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011003662 RMS 0.003251074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011379074 RMS 0.001704878 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071898 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069569 -1.207570 -0.253550 2 6 0 -1.439636 0.000459 0.305025 3 1 0 -1.802580 0.000389 1.317975 4 1 0 -1.357849 -2.128705 0.218104 5 1 0 -0.894899 -1.274653 -1.310062 6 6 0 -1.069803 1.208327 -0.253474 7 1 0 -1.357526 2.129441 0.218550 8 1 0 -0.894692 1.275600 -1.309868 9 6 0 1.070805 1.207615 0.253471 10 6 0 1.439568 -0.000527 -0.305072 11 1 0 1.802232 -0.000963 -1.318126 12 1 0 1.358939 2.128561 -0.218639 13 1 0 0.895996 1.275196 1.309908 14 6 0 1.068644 -1.208268 0.253611 15 1 0 1.356225 -2.129602 -0.218063 16 1 0 0.894096 -1.275023 1.310159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381409 0.000000 3 H 2.113329 1.076010 0.000000 4 H 1.074268 2.132507 2.437323 0.000000 5 H 1.072952 2.128651 3.058790 1.810805 0.000000 6 C 2.415896 1.381174 2.113180 3.382475 2.704100 7 H 3.382520 2.132319 2.437144 4.258146 3.760125 8 H 2.704167 2.128574 3.058755 3.760120 2.550253 9 C 3.266710 2.786072 3.293464 4.126820 3.531329 10 C 2.784848 2.943133 3.625714 3.553646 2.843087 11 H 3.291878 3.625510 4.465837 4.107724 2.982762 12 H 4.126577 3.554583 4.109197 5.069122 4.225264 13 H 3.531568 2.844278 2.984545 4.225919 4.071029 14 C 2.197537 2.784803 3.292058 2.595445 2.510972 15 H 2.595357 3.553536 4.107836 2.748898 2.644042 16 H 2.511119 2.843142 2.983085 2.644356 3.172706 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072920 1.810890 0.000000 9 C 2.199817 2.597649 2.512336 0.000000 10 C 2.785845 3.554530 2.843745 1.381145 0.000000 11 H 3.293091 4.109023 2.983803 2.113188 1.076013 12 H 2.597466 2.751422 2.645218 1.074267 2.132366 13 H 2.512569 2.645593 3.173294 1.072933 2.128638 14 C 3.266499 4.126479 3.531112 2.415884 1.381430 15 H 4.126576 5.068977 4.225407 3.382429 2.132481 16 H 3.531129 4.225138 4.070624 2.703943 2.128579 11 12 13 14 15 11 H 0.000000 12 H 2.437263 0.000000 13 H 3.058825 1.810802 0.000000 14 C 2.113313 3.382561 2.704286 0.000000 15 H 2.437245 4.258164 3.760207 1.074261 0.000000 16 H 3.058729 3.760011 2.550219 1.072948 1.810893 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 -1.069572 1.207577 0.253550 2 6 0 -1.439636 -0.000453 -0.305025 3 1 0 -1.802580 -0.000383 -1.317975 4 1 0 -1.357854 2.128712 -0.218104 5 1 0 -0.894902 1.274661 1.310062 6 6 0 -1.069800 -1.208319 0.253474 7 1 0 -1.357521 -2.129435 -0.218550 8 1 0 -0.894689 -1.275592 1.309868 9 6 0 1.070808 -1.207602 -0.253471 10 6 0 1.439568 0.000540 0.305072 11 1 0 1.802232 0.000977 1.318126 12 1 0 1.358944 -2.128548 0.218639 13 1 0 0.895999 -1.275184 -1.309908 14 6 0 1.068641 1.208280 -0.253611 15 1 0 1.356219 2.129615 0.218063 16 1 0 0.894093 1.275035 -1.310159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618777 3.6674408 2.3316034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7626839882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241887 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 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 0.011193482 -0.000149101 0.002566443 2 6 -0.000113206 0.000225965 0.000012719 3 1 -0.000009269 0.000002502 -0.000018441 4 1 -0.000014181 0.000003337 -0.000000838 5 1 -0.000052364 0.000010892 0.000011919 6 6 0.010707978 -0.000083051 0.002614290 7 1 0.000034648 0.000004559 0.000006379 8 1 0.000014724 -0.000012372 0.000017394 9 6 -0.010734871 -0.000036305 -0.002600652 10 6 0.000118013 0.000184162 -0.000014231 11 1 0.000012701 0.000010942 0.000021609 12 1 -0.000021474 -0.000006017 -0.000017169 13 1 -0.000022783 -0.000033468 -0.000024757 14 6 -0.011172691 -0.000106983 -0.002575101 15 1 0.000012324 -0.000006068 0.000011050 16 1 0.000046969 -0.000008993 -0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193482 RMS 0.003250010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011301510 RMS 0.001687102 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070654 -1.207647 -0.253919 2 6 0 -1.439635 0.000522 0.305025 3 1 0 -1.802579 0.000548 1.317975 4 1 0 -1.359534 -2.128697 0.217533 5 1 0 -0.895985 -1.274692 -1.310433 6 6 0 -1.068718 1.208248 -0.253106 7 1 0 -1.355842 2.129447 0.219120 8 1 0 -0.893606 1.275560 -1.309498 9 6 0 1.069721 1.207538 0.253103 10 6 0 1.439568 -0.000464 -0.305072 11 1 0 1.802232 -0.000804 -1.318126 12 1 0 1.357255 2.128568 -0.219209 13 1 0 0.894910 1.275157 1.309538 14 6 0 1.069728 -1.208346 0.253980 15 1 0 1.357909 -2.129596 -0.217493 16 1 0 0.895182 -1.275062 1.310530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 H 2.113362 1.076010 0.000000 4 H 1.074268 2.132521 2.437406 0.000000 5 H 1.072952 2.128716 3.058869 1.810769 0.000000 6 C 2.415896 1.381193 2.113147 3.382497 2.704214 7 H 3.382498 2.132305 2.437062 4.258147 3.760208 8 H 2.704054 2.128509 3.058676 3.760037 2.550253 9 C 3.266710 2.785041 3.292550 4.127107 3.531304 10 C 2.785878 2.943133 3.625714 3.554921 2.844155 11 H 3.292792 3.625510 4.465836 4.108885 2.983827 12 H 4.126290 3.553307 4.108035 5.069121 4.224930 13 H 3.531593 2.843210 2.983479 4.226253 4.071029 14 C 2.199817 2.785834 3.292971 2.598016 2.513129 15 H 2.597928 3.554811 4.108998 2.752043 2.646774 16 H 2.513276 2.844210 2.984150 2.647088 3.174544 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072920 1.810927 0.000000 9 C 2.197538 2.595077 2.510180 0.000000 10 C 2.784814 3.553254 2.842676 1.381164 0.000000 11 H 3.292177 4.107861 2.982737 2.113154 1.076013 12 H 2.594895 2.748277 2.642485 1.074267 2.132352 13 H 2.510412 2.642860 3.171456 1.072933 2.128573 14 C 3.266499 4.126192 3.531137 2.415883 1.381411 15 H 4.126862 5.068976 4.225740 3.382451 2.132496 16 H 3.531104 4.224804 4.070624 2.704056 2.128644 11 12 13 14 15 11 H 0.000000 12 H 2.437180 0.000000 13 H 3.058745 1.810839 0.000000 14 C 2.113347 3.382539 2.704172 0.000000 15 H 2.437328 4.258164 3.760124 1.074261 0.000000 16 H 3.058808 3.760095 2.550219 1.072948 1.810856 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 -1.070656 1.207634 0.253919 2 6 0 -1.439635 -0.000536 -0.305025 3 1 0 -1.802579 -0.000562 -1.317975 4 1 0 -1.359539 2.128684 -0.217533 5 1 0 -0.895988 1.274680 1.310433 6 6 0 -1.068715 -1.208261 0.253106 7 1 0 -1.355837 -2.129461 -0.219120 8 1 0 -0.893603 -1.275572 1.309498 9 6 0 1.069724 -1.207545 -0.253103 10 6 0 1.439568 0.000458 0.305072 11 1 0 1.802232 0.000798 1.318126 12 1 0 1.357260 -2.128575 0.219209 13 1 0 0.894913 -1.275165 -1.309538 14 6 0 1.069725 1.208338 -0.253980 15 1 0 1.357904 2.129589 0.217493 16 1 0 0.895179 1.275054 -1.310530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618774 3.6674412 2.3316038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7626906496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241176 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 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 0.010803743 0.000119515 0.002669837 2 6 -0.000113474 -0.000329312 0.000012562 3 1 -0.000009275 -0.000013650 -0.000018450 4 1 0.000044719 0.000004486 0.000031338 5 1 0.000045534 0.000026985 0.000036441 6 6 0.011097558 0.000185129 0.002510763 7 1 -0.000024251 0.000005768 -0.000025756 8 1 -0.000083305 0.000003801 -0.000007172 9 6 -0.011124318 0.000232189 -0.002497045 10 6 0.000117975 -0.000371169 -0.000014052 11 1 0.000012699 -0.000005215 0.000021625 12 1 0.000037460 -0.000004846 0.000014954 13 1 0.000075229 -0.000017356 -0.000000226 14 6 -0.010782814 0.000161378 -0.002678577 15 1 -0.000046620 -0.000004879 -0.000021131 16 1 -0.000050861 0.000007176 -0.000035111 ------------------------------------------------------------------- Cartesian Forces: Max 0.011124318 RMS 0.003250548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011217090 RMS 0.001687439 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00791 0.01524 0.01791 0.02378 Eigenvalues --- 0.02414 0.03566 0.04672 0.06020 0.06104 Eigenvalues --- 0.06213 0.06348 0.06740 0.07182 0.07291 Eigenvalues --- 0.07919 0.07989 0.07997 0.08307 0.08368 Eigenvalues --- 0.08962 0.09374 0.11170 0.13942 0.15170 Eigenvalues --- 0.15472 0.16912 0.22055 0.36480 0.36481 Eigenvalues --- 0.36696 0.36696 0.36697 0.36697 0.36860 Eigenvalues --- 0.36860 0.36862 0.36864 0.44554 0.48158 Eigenvalues --- 0.48867 0.48887 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A12 1 -0.62169 0.61016 -0.11286 -0.11285 0.11103 A16 R14 R1 R6 R10 1 0.11103 -0.09020 -0.09019 0.08967 0.08966 RFO step: Lambda0=6.523364079D-08 Lambda=-6.93810289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03289381 RMS(Int)= 0.00117778 Iteration 2 RMS(Cart)= 0.00156277 RMS(Int)= 0.00018722 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00001 0.00000 0.00190 0.00190 2.61237 R2 2.03007 0.00000 0.00000 0.00056 0.00056 2.03063 R3 2.02759 -0.00003 0.00000 0.00009 0.00009 2.02768 R4 4.15740 -0.01138 0.00000 -0.20941 -0.20940 3.94800 R5 2.03336 -0.00001 0.00000 0.00011 0.00011 2.03347 R6 2.61006 0.00005 0.00000 0.00348 0.00347 2.61353 R7 2.03007 0.00000 0.00000 0.00057 0.00057 2.03064 R8 2.02752 -0.00001 0.00000 0.00017 0.00017 2.02770 R9 4.15740 -0.01124 0.00000 -0.20514 -0.20514 3.95226 R10 2.61000 0.00007 0.00000 0.00350 0.00350 2.61350 R11 2.03007 0.00000 0.00000 0.00057 0.00057 2.03064 R12 2.02755 -0.00002 0.00000 0.00016 0.00016 2.02771 R13 2.03337 -0.00002 0.00000 0.00011 0.00011 2.03347 R14 2.61051 -0.00003 0.00000 0.00187 0.00188 2.61238 R15 2.03006 0.00000 0.00000 0.00057 0.00057 2.03062 R16 2.02758 -0.00002 0.00000 0.00010 0.00010 2.02767 A1 2.09490 0.00000 0.00000 -0.00746 -0.00769 2.08721 A2 2.09036 -0.00001 0.00000 -0.00565 -0.00621 2.08415 A3 1.73877 0.00003 0.00000 0.01951 0.01973 1.75850 A4 2.00685 0.00002 0.00000 -0.00612 -0.00639 2.00046 A5 1.73126 -0.00003 0.00000 0.00764 0.00758 1.73884 A6 1.63973 -0.00003 0.00000 0.01543 0.01544 1.65517 A7 2.06121 -0.00001 0.00000 0.00273 0.00267 2.06388 A8 2.12883 0.00001 0.00000 -0.01485 -0.01541 2.11342 A9 2.06123 0.00000 0.00000 0.00295 0.00288 2.06411 A10 2.09490 0.00001 0.00000 -0.00722 -0.00747 2.08743 A11 2.09049 0.00000 0.00000 -0.00631 -0.00689 2.08360 A12 1.73912 -0.00003 0.00000 0.01870 0.01890 1.75802 A13 2.00711 0.00000 0.00000 -0.00654 -0.00686 2.00026 A14 1.73085 0.00001 0.00000 0.00864 0.00859 1.73944 A15 1.63890 0.00000 0.00000 0.01725 0.01728 1.65618 A16 1.73892 -0.00001 0.00000 0.01880 0.01901 1.75793 A17 1.73065 0.00001 0.00000 0.00870 0.00864 1.73929 A18 1.63914 -0.00001 0.00000 0.01716 0.01718 1.65633 A19 2.09501 0.00000 0.00000 -0.00727 -0.00752 2.08749 A20 2.09062 -0.00001 0.00000 -0.00639 -0.00696 2.08366 A21 2.00694 0.00001 0.00000 -0.00644 -0.00676 2.00017 A22 2.06128 0.00000 0.00000 0.00291 0.00284 2.06412 A23 2.12882 0.00000 0.00000 -0.01484 -0.01541 2.11341 A24 2.06115 0.00000 0.00000 0.00277 0.00271 2.06386 A25 1.73880 0.00002 0.00000 0.01947 0.01969 1.75849 A26 1.73117 -0.00002 0.00000 0.00768 0.00762 1.73879 A27 1.63989 -0.00004 0.00000 0.01536 0.01537 1.65527 A28 2.09484 0.00001 0.00000 -0.00742 -0.00766 2.08718 A29 2.09022 0.00000 0.00000 -0.00558 -0.00614 2.08408 A30 2.00702 0.00000 0.00000 -0.00620 -0.00647 2.00055 D1 0.25224 -0.00002 0.00000 0.02616 0.02608 0.27832 D2 3.11991 -0.00001 0.00000 -0.01178 -0.01176 3.10814 D3 2.92620 0.00002 0.00000 -0.02187 -0.02182 2.90438 D4 -0.48932 0.00002 0.00000 -0.05981 -0.05966 -0.54898 D5 -1.60777 -0.00001 0.00000 0.00679 0.00679 -1.60097 D6 1.25990 0.00000 0.00000 -0.03115 -0.03105 1.22885 D7 -0.96032 0.00001 0.00000 -0.00416 -0.00403 -0.96435 D8 -3.10341 0.00000 0.00000 -0.00453 -0.00449 -3.10790 D9 1.15313 0.00001 0.00000 -0.00267 -0.00253 1.15059 D10 -3.10350 0.00000 0.00000 -0.00449 -0.00446 -3.10795 D11 1.03660 0.00000 0.00000 -0.00486 -0.00492 1.03168 D12 -0.99005 0.00000 0.00000 -0.00301 -0.00296 -0.99301 D13 1.15323 0.00000 0.00000 -0.00273 -0.00259 1.15064 D14 -0.98986 -0.00001 0.00000 -0.00310 -0.00305 -0.99291 D15 -3.01651 0.00000 0.00000 -0.00124 -0.00109 -3.01760 D16 -3.11931 0.00002 0.00000 0.01192 0.01191 -3.10740 D17 0.48891 0.00000 0.00000 0.06218 0.06202 0.55093 D18 -1.25957 0.00001 0.00000 0.03204 0.03195 -1.22762 D19 -0.25165 0.00002 0.00000 -0.02605 -0.02597 -0.27762 D20 -2.92661 0.00000 0.00000 0.02421 0.02414 -2.90247 D21 1.60809 0.00001 0.00000 -0.00592 -0.00593 1.60216 D22 0.95956 -0.00001 0.00000 0.00254 0.00241 0.96197 D23 3.10271 0.00000 0.00000 0.00317 0.00313 3.10584 D24 -1.15414 0.00001 0.00000 0.00157 0.00144 -1.15271 D25 3.10271 0.00000 0.00000 0.00319 0.00314 3.10585 D26 -1.03732 0.00000 0.00000 0.00382 0.00386 -1.03346 D27 0.98900 0.00001 0.00000 0.00222 0.00217 0.99117 D28 -1.15399 0.00000 0.00000 0.00150 0.00136 -1.15262 D29 0.98916 0.00000 0.00000 0.00213 0.00208 0.99125 D30 3.01549 0.00001 0.00000 0.00053 0.00039 3.01589 D31 1.60787 0.00001 0.00000 -0.00588 -0.00589 1.60198 D32 -1.25969 0.00001 0.00000 0.03207 0.03197 -1.22771 D33 -0.25154 0.00001 0.00000 -0.02613 -0.02605 -0.27760 D34 -3.11910 0.00001 0.00000 0.01182 0.01181 -3.10729 D35 -2.92663 0.00000 0.00000 0.02419 0.02412 -2.90251 D36 0.48900 -0.00001 0.00000 0.06215 0.06199 0.55099 D37 1.26013 -0.00002 0.00000 -0.03126 -0.03115 1.22898 D38 3.12003 -0.00002 0.00000 -0.01186 -0.01184 3.10819 D39 -0.48925 0.00002 0.00000 -0.05983 -0.05968 -0.54894 D40 -1.60744 -0.00002 0.00000 0.00668 0.00668 -1.60076 D41 0.25245 -0.00002 0.00000 0.02608 0.02600 0.27845 D42 2.92636 0.00002 0.00000 -0.02190 -0.02184 2.90451 Item Value Threshold Converged? Maximum Force 0.011379 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.102637 0.001800 NO RMS Displacement 0.034374 0.001200 NO Predicted change in Energy=-3.487687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016453 -1.203402 -0.242631 2 6 0 -1.413239 0.000042 0.309936 3 1 0 -1.781352 -0.000501 1.321080 4 1 0 -1.312981 -2.124868 0.223911 5 1 0 -0.856530 -1.269770 -1.301568 6 6 0 -1.016856 1.204573 -0.242090 7 1 0 -1.313142 2.125703 0.225277 8 1 0 -0.858854 1.271611 -1.301284 9 6 0 1.017779 1.203865 0.242057 10 6 0 1.413201 -0.000966 -0.309968 11 1 0 1.781116 -0.001839 -1.321186 12 1 0 1.314568 2.124794 -0.225391 13 1 0 0.859984 1.271130 1.301274 14 6 0 1.015582 -1.204097 0.242701 15 1 0 1.311417 -2.125785 -0.223831 16 1 0 0.855711 -1.270214 1.301661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382406 0.000000 3 H 2.115948 1.076067 0.000000 4 H 1.074565 2.129012 2.436409 0.000000 5 H 1.072999 2.125863 3.056898 1.807381 0.000000 6 C 2.407975 1.383021 2.116638 3.374911 2.696400 7 H 3.374893 2.129700 2.437365 4.250571 3.750865 8 H 2.696530 2.126091 3.057133 3.750803 2.541382 9 C 3.188723 2.713604 3.232633 4.063648 3.466219 10 C 2.711754 2.893622 3.586849 3.496864 2.782950 11 H 3.230082 3.586707 4.435397 4.058080 2.926638 12 H 4.063354 3.498868 4.061178 5.016524 4.170718 13 H 3.468136 2.786747 2.931567 4.173163 4.022111 14 C 2.089190 2.711760 3.230230 2.504073 2.427732 15 H 2.504021 3.496827 4.058177 2.662318 2.567931 16 H 2.427818 2.783020 2.926884 2.568113 3.115858 6 7 8 9 10 6 C 0.000000 7 H 1.074569 0.000000 8 H 1.073010 1.807274 0.000000 9 C 2.091444 2.506644 2.430687 0.000000 10 C 2.713505 3.498879 2.786466 1.383006 0.000000 11 H 3.232418 4.061086 2.931129 2.116632 1.076069 12 H 2.506516 2.666077 2.570842 1.074571 2.129727 13 H 2.430829 2.571097 3.118928 1.073017 2.126118 14 C 3.188655 4.063352 3.467929 2.407963 1.382414 15 H 4.063554 5.016489 4.172922 3.374884 2.128999 16 H 3.466157 4.170705 4.021931 2.696311 2.125826 11 12 13 14 15 11 H 0.000000 12 H 2.437417 0.000000 13 H 3.057160 1.807234 0.000000 14 C 2.115942 3.374910 2.696578 0.000000 15 H 2.436381 4.250580 3.750835 1.074560 0.000000 16 H 3.056873 3.750802 2.541347 1.072998 1.807428 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 -1.012590 1.203565 0.257554 2 6 0 -1.417641 0.000191 -0.289136 3 1 0 -1.800573 0.000803 -1.294762 4 1 0 -1.315798 2.125083 -0.204570 5 1 0 -0.837113 1.269894 1.314027 6 6 0 -1.013378 -1.204410 0.256993 7 1 0 -1.316644 -2.125488 -0.205979 8 1 0 -0.839839 -1.271486 1.313750 9 6 0 1.013923 -1.204013 -0.257000 10 6 0 1.417603 0.000749 0.289167 11 1 0 1.800338 0.001551 1.294870 12 1 0 1.317406 -2.124995 0.206026 13 1 0 0.840570 -1.271239 -1.313785 14 6 0 1.012094 1.203949 -0.257587 15 1 0 1.314896 2.125585 0.204558 16 1 0 0.836689 1.270105 -1.314082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955097 3.9015635 2.4278944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5979588214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000005 -0.006595 0.000080 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618535257 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.006454887 -0.001910756 0.000850822 2 6 -0.002927762 0.000582486 0.000774880 3 1 0.000117644 0.000029132 -0.000099861 4 1 -0.000491038 -0.000436799 -0.000256857 5 1 -0.001040770 -0.000276566 -0.000453419 6 6 0.006265006 0.001332293 0.001144189 7 1 -0.000464883 0.000406932 -0.000207647 8 1 -0.000862105 0.000273600 -0.000422805 9 6 -0.006276819 0.001359349 -0.001137290 10 6 0.002930283 0.000563597 -0.000776794 11 1 -0.000114188 0.000031654 0.000101831 12 1 0.000473700 0.000400590 0.000203470 13 1 0.000856092 0.000263265 0.000418889 14 6 -0.006448169 -0.001889434 -0.000854781 15 1 0.000490514 -0.000442228 0.000262192 16 1 0.001037610 -0.000287116 0.000453180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454887 RMS 0.002053556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690410 RMS 0.000824214 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04979 0.00816 0.01449 0.01858 0.02389 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06151 Eigenvalues --- 0.06266 0.06329 0.06899 0.07165 0.07304 Eigenvalues --- 0.07842 0.08000 0.08006 0.08431 0.08450 Eigenvalues --- 0.09092 0.09406 0.11327 0.14188 0.14967 Eigenvalues --- 0.15308 0.16924 0.22067 0.36480 0.36481 Eigenvalues --- 0.36696 0.36696 0.36697 0.36700 0.36860 Eigenvalues --- 0.36862 0.36862 0.36865 0.44420 0.48012 Eigenvalues --- 0.48867 0.49008 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A16 1 0.62218 -0.61117 0.11250 0.11249 -0.11060 A12 R14 R1 R6 R10 1 -0.11060 0.09034 0.09034 -0.08973 -0.08973 RFO step: Lambda0=1.824017257D-10 Lambda=-1.60687495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988771 RMS(Int)= 0.00036813 Iteration 2 RMS(Cart)= 0.00026679 RMS(Int)= 0.00026283 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 0.00289 0.00000 0.01180 0.01180 2.62417 R2 2.03063 0.00040 0.00000 0.00236 0.00236 2.03299 R3 2.02768 0.00031 0.00000 0.00162 0.00162 2.02930 R4 3.94800 -0.00348 0.00000 -0.14555 -0.14555 3.80245 R5 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R6 2.61353 0.00223 0.00000 0.01085 0.01085 2.62438 R7 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R8 2.02770 0.00031 0.00000 0.00166 0.00166 2.02936 R9 3.95226 -0.00369 0.00000 -0.14631 -0.14631 3.80594 R10 2.61350 0.00224 0.00000 0.01088 0.01088 2.62438 R11 2.03064 0.00039 0.00000 0.00231 0.00231 2.03296 R12 2.02771 0.00030 0.00000 0.00165 0.00165 2.02936 R13 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03292 R14 2.61238 0.00288 0.00000 0.01179 0.01179 2.62417 R15 2.03062 0.00040 0.00000 0.00237 0.00237 2.03299 R16 2.02767 0.00031 0.00000 0.00162 0.00162 2.02930 A1 2.08721 0.00010 0.00000 -0.00632 -0.00672 2.08049 A2 2.08415 -0.00026 0.00000 -0.00920 -0.01002 2.07413 A3 1.75850 -0.00003 0.00000 0.01960 0.01972 1.77823 A4 2.00046 -0.00026 0.00000 -0.01275 -0.01331 1.98715 A5 1.73884 0.00024 0.00000 0.01251 0.01248 1.75133 A6 1.65517 0.00065 0.00000 0.02482 0.02490 1.68007 A7 2.06388 -0.00008 0.00000 -0.00121 -0.00129 2.06259 A8 2.11342 0.00017 0.00000 -0.00844 -0.00911 2.10431 A9 2.06411 -0.00014 0.00000 -0.00187 -0.00194 2.06217 A10 2.08743 0.00003 0.00000 -0.00684 -0.00724 2.08019 A11 2.08360 -0.00019 0.00000 -0.00871 -0.00950 2.07410 A12 1.75802 0.00009 0.00000 0.01952 0.01965 1.77766 A13 2.00026 -0.00022 0.00000 -0.01232 -0.01286 1.98739 A14 1.73944 0.00021 0.00000 0.01240 0.01238 1.75182 A15 1.65618 0.00047 0.00000 0.02411 0.02417 1.68035 A16 1.75793 0.00010 0.00000 0.01961 0.01974 1.77767 A17 1.73929 0.00021 0.00000 0.01251 0.01249 1.75179 A18 1.65633 0.00046 0.00000 0.02398 0.02404 1.68037 A19 2.08749 0.00002 0.00000 -0.00690 -0.00730 2.08019 A20 2.08366 -0.00019 0.00000 -0.00877 -0.00956 2.07409 A21 2.00017 -0.00022 0.00000 -0.01224 -0.01278 1.98740 A22 2.06412 -0.00014 0.00000 -0.00188 -0.00196 2.06216 A23 2.11341 0.00016 0.00000 -0.00844 -0.00911 2.10430 A24 2.06386 -0.00008 0.00000 -0.00119 -0.00127 2.06259 A25 1.75849 -0.00004 0.00000 0.01960 0.01972 1.77821 A26 1.73879 0.00025 0.00000 0.01256 0.01253 1.75131 A27 1.65527 0.00064 0.00000 0.02474 0.02481 1.68008 A28 2.08718 0.00010 0.00000 -0.00628 -0.00669 2.08049 A29 2.08408 -0.00026 0.00000 -0.00914 -0.00995 2.07412 A30 2.00055 -0.00027 0.00000 -0.01284 -0.01339 1.98716 D1 0.27832 0.00045 0.00000 0.03282 0.03268 0.31100 D2 3.10814 0.00020 0.00000 -0.00924 -0.00930 3.09884 D3 2.90438 -0.00053 0.00000 -0.03154 -0.03137 2.87302 D4 -0.54898 -0.00077 0.00000 -0.07359 -0.07335 -0.62233 D5 -1.60097 0.00014 0.00000 0.00720 0.00717 -1.59381 D6 1.22885 -0.00011 0.00000 -0.03486 -0.03482 1.19403 D7 -0.96435 0.00024 0.00000 0.00585 0.00595 -0.95840 D8 -3.10790 0.00006 0.00000 0.00199 0.00203 -3.10588 D9 1.15059 0.00014 0.00000 0.00730 0.00743 1.15802 D10 -3.10795 0.00007 0.00000 0.00204 0.00208 -3.10588 D11 1.03168 -0.00012 0.00000 -0.00182 -0.00184 1.02983 D12 -0.99301 -0.00003 0.00000 0.00349 0.00356 -0.98945 D13 1.15064 0.00014 0.00000 0.00725 0.00739 1.15803 D14 -0.99291 -0.00004 0.00000 0.00339 0.00346 -0.98945 D15 -3.01760 0.00004 0.00000 0.00870 0.00887 -3.00873 D16 -3.10740 -0.00018 0.00000 0.00906 0.00912 -3.09828 D17 0.55093 0.00070 0.00000 0.07228 0.07204 0.62297 D18 -1.22762 0.00014 0.00000 0.03431 0.03425 -1.19337 D19 -0.27762 -0.00042 0.00000 -0.03289 -0.03274 -0.31036 D20 -2.90247 0.00046 0.00000 0.03033 0.03018 -2.87229 D21 1.60216 -0.00009 0.00000 -0.00764 -0.00761 1.59455 D22 0.96197 -0.00016 0.00000 -0.00435 -0.00445 0.95752 D23 3.10584 -0.00003 0.00000 -0.00116 -0.00119 3.10465 D24 -1.15271 -0.00010 0.00000 -0.00599 -0.00612 -1.15883 D25 3.10585 -0.00002 0.00000 -0.00116 -0.00119 3.10466 D26 -1.03346 0.00011 0.00000 0.00203 0.00206 -1.03140 D27 0.99117 0.00003 0.00000 -0.00280 -0.00287 0.98831 D28 -1.15262 -0.00011 0.00000 -0.00606 -0.00620 -1.15882 D29 0.99125 0.00002 0.00000 -0.00287 -0.00294 0.98831 D30 3.01589 -0.00006 0.00000 -0.00770 -0.00787 3.00802 D31 1.60198 -0.00009 0.00000 -0.00753 -0.00749 1.59449 D32 -1.22771 0.00015 0.00000 0.03437 0.03432 -1.19339 D33 -0.27760 -0.00042 0.00000 -0.03294 -0.03280 -0.31039 D34 -3.10729 -0.00019 0.00000 0.00896 0.00902 -3.09827 D35 -2.90251 0.00046 0.00000 0.03033 0.03018 -2.87233 D36 0.55099 0.00070 0.00000 0.07223 0.07199 0.62298 D37 1.22898 -0.00011 0.00000 -0.03498 -0.03493 1.19404 D38 3.10819 0.00020 0.00000 -0.00929 -0.00935 3.09883 D39 -0.54894 -0.00078 0.00000 -0.07363 -0.07339 -0.62232 D40 -1.60076 0.00013 0.00000 0.00704 0.00701 -1.59375 D41 0.27845 0.00045 0.00000 0.03273 0.03259 0.31104 D42 2.90451 -0.00053 0.00000 -0.03161 -0.03144 2.87307 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.071667 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-8.671354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978877 -1.205645 -0.234132 2 6 0 -1.402407 0.000347 0.308601 3 1 0 -1.773580 0.000526 1.318312 4 1 0 -1.288370 -2.126621 0.227810 5 1 0 -0.844894 -1.276586 -1.297234 6 6 0 -0.979000 1.206523 -0.234106 7 1 0 -1.288347 2.127239 0.228410 8 1 0 -0.845605 1.277687 -1.297299 9 6 0 0.979855 1.205830 0.234038 10 6 0 1.402403 -0.000670 -0.308613 11 1 0 1.773520 -0.000806 -1.318345 12 1 0 1.289830 2.126306 -0.228536 13 1 0 0.846533 1.277143 1.297231 14 6 0 0.978031 -1.206331 0.234198 15 1 0 1.286854 -2.127557 -0.227694 16 1 0 0.844008 -1.277107 1.297306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388652 0.000000 3 H 2.120492 1.075772 0.000000 4 H 1.075813 2.131555 2.439135 0.000000 5 H 1.073857 2.126050 3.055251 1.801386 0.000000 6 C 2.412168 1.388764 2.120327 3.379190 2.704451 7 H 3.379028 2.131457 2.438492 4.253860 3.756364 8 H 2.704630 2.126157 3.055110 3.756503 2.554274 9 C 3.141819 2.670940 3.195279 4.031143 3.440479 10 C 2.669833 2.871919 3.568438 3.470977 2.766890 11 H 3.194189 3.568399 4.419715 4.035450 2.912757 12 H 4.031000 3.472227 4.036849 4.994273 4.156783 13 H 3.441138 2.768633 2.914650 4.157774 4.014189 14 C 2.012169 2.669849 3.194240 2.446129 2.381864 15 H 2.446120 3.470982 4.035483 2.615199 2.532275 16 H 2.381874 2.766913 2.912826 2.532298 3.095809 6 7 8 9 10 6 C 0.000000 7 H 1.075796 0.000000 8 H 1.073889 1.801541 0.000000 9 C 2.014019 2.448217 2.383791 0.000000 10 C 2.670945 3.472251 2.768616 1.388762 0.000000 11 H 3.195244 4.036838 2.914585 2.120323 1.075773 12 H 2.448188 2.618358 2.534263 1.075795 2.131457 13 H 2.383811 2.534315 3.097566 1.073890 2.126155 14 C 3.141837 4.031029 3.441145 2.412162 1.388652 15 H 4.031156 4.994295 4.157779 3.379188 2.131560 16 H 3.440494 4.156808 4.014193 2.704435 2.126046 11 12 13 14 15 11 H 0.000000 12 H 2.438493 0.000000 13 H 3.055110 1.801542 0.000000 14 C 2.120491 3.379025 2.704621 0.000000 15 H 2.439145 4.253864 3.756496 1.075813 0.000000 16 H 3.055252 3.756350 2.554251 1.073857 1.801389 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 -0.972591 1.206090 0.256977 2 6 0 -1.409239 0.000305 -0.275729 3 1 0 -1.803918 0.000324 -1.276486 4 1 0 -1.292386 2.127220 -0.197584 5 1 0 -0.813756 1.276939 1.316657 6 6 0 -0.973802 -1.206077 0.256906 7 1 0 -1.294294 -2.126640 -0.198270 8 1 0 -0.815616 -1.277334 1.316687 9 6 0 0.973572 -1.206252 -0.256912 10 6 0 1.409236 0.000041 0.275736 11 1 0 1.803860 -0.000020 1.276515 12 1 0 1.293863 -2.126881 0.198270 13 1 0 0.815396 -1.277472 -1.316698 14 6 0 0.972832 1.205910 -0.256980 15 1 0 1.292785 2.126982 0.197584 16 1 0 0.814021 1.276779 -1.316662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926567 4.0583868 2.4803172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0631931469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000005 -0.004348 0.000148 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284382 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 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 0.000465166 -0.000197973 -0.000622558 2 6 -0.001550077 0.000315875 0.000790755 3 1 0.000037485 -0.000028645 0.000136279 4 1 -0.000557973 0.000115521 0.000007649 5 1 -0.000500815 -0.000179606 -0.000374185 6 6 0.000186995 -0.000129433 -0.000509650 7 1 -0.000492472 -0.000086120 0.000009625 8 1 -0.000382968 0.000189539 -0.000321642 9 6 -0.000187115 -0.000125706 0.000510323 10 6 0.001548491 0.000313669 -0.000792243 11 1 -0.000035753 -0.000028898 -0.000135271 12 1 0.000493902 -0.000086470 -0.000009136 13 1 0.000382533 0.000189458 0.000321089 14 6 -0.000466827 -0.000195665 0.000622237 15 1 0.000558543 0.000115095 -0.000007660 16 1 0.000500885 -0.000180641 0.000374388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550077 RMS 0.000473722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479472 RMS 0.000328380 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04947 0.00832 0.01440 0.01972 0.02402 Eigenvalues --- 0.02482 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06405 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14510 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36481 0.36481 Eigenvalues --- 0.36696 0.36696 0.36697 0.36700 0.36860 Eigenvalues --- 0.36862 0.36863 0.36867 0.44359 0.47939 Eigenvalues --- 0.48867 0.49001 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A16 1 0.62120 -0.61487 0.11225 0.11224 -0.10954 A12 R14 R1 R6 R10 1 -0.10954 0.09058 0.09058 -0.08973 -0.08972 RFO step: Lambda0=1.891466714D-07 Lambda=-8.27993762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494769 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 0.00067 0.00000 0.00073 0.00073 2.62490 R2 2.03299 0.00006 0.00000 0.00009 0.00009 2.03308 R3 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R4 3.80245 0.00148 0.00000 0.01757 0.01757 3.82002 R5 2.03291 0.00011 0.00000 0.00031 0.00031 2.03322 R6 2.62438 0.00036 0.00000 0.00053 0.00053 2.62491 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02936 0.00028 0.00000 0.00071 0.00071 2.03006 R9 3.80594 0.00144 0.00000 0.01411 0.01411 3.82006 R10 2.62438 0.00036 0.00000 0.00053 0.00053 2.62491 R11 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R12 2.02936 0.00028 0.00000 0.00071 0.00071 2.03006 R13 2.03292 0.00011 0.00000 0.00031 0.00031 2.03322 R14 2.62417 0.00067 0.00000 0.00073 0.00073 2.62490 R15 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R16 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 A1 2.08049 -0.00037 0.00000 -0.00346 -0.00347 2.07702 A2 2.07413 0.00005 0.00000 0.00070 0.00070 2.07483 A3 1.77823 0.00007 0.00000 0.00021 0.00021 1.77844 A4 1.98715 -0.00004 0.00000 -0.00075 -0.00076 1.98639 A5 1.75133 0.00031 0.00000 0.00321 0.00321 1.75453 A6 1.68007 0.00028 0.00000 0.00316 0.00316 1.68322 A7 2.06259 0.00013 0.00000 0.00029 0.00029 2.06288 A8 2.10431 -0.00037 0.00000 -0.00158 -0.00158 2.10273 A9 2.06217 0.00019 0.00000 0.00064 0.00064 2.06280 A10 2.08019 -0.00036 0.00000 -0.00323 -0.00323 2.07696 A11 2.07410 0.00009 0.00000 0.00087 0.00087 2.07497 A12 1.77766 0.00013 0.00000 0.00079 0.00079 1.77845 A13 1.98739 -0.00004 0.00000 -0.00087 -0.00088 1.98652 A14 1.75182 0.00026 0.00000 0.00255 0.00255 1.75437 A15 1.68035 0.00017 0.00000 0.00266 0.00265 1.68301 A16 1.77767 0.00013 0.00000 0.00078 0.00078 1.77845 A17 1.75179 0.00027 0.00000 0.00257 0.00257 1.75436 A18 1.68037 0.00017 0.00000 0.00265 0.00264 1.68302 A19 2.08019 -0.00036 0.00000 -0.00323 -0.00323 2.07696 A20 2.07409 0.00009 0.00000 0.00087 0.00087 2.07496 A21 1.98740 -0.00004 0.00000 -0.00087 -0.00088 1.98652 A22 2.06216 0.00019 0.00000 0.00064 0.00064 2.06280 A23 2.10430 -0.00037 0.00000 -0.00157 -0.00157 2.10273 A24 2.06259 0.00013 0.00000 0.00029 0.00029 2.06288 A25 1.77821 0.00008 0.00000 0.00022 0.00022 1.77843 A26 1.75131 0.00031 0.00000 0.00321 0.00321 1.75453 A27 1.68008 0.00028 0.00000 0.00315 0.00315 1.68323 A28 2.08049 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A29 2.07412 0.00005 0.00000 0.00071 0.00070 2.07482 A30 1.98716 -0.00004 0.00000 -0.00075 -0.00076 1.98639 D1 0.31100 0.00035 0.00000 0.00395 0.00395 0.31495 D2 3.09884 0.00025 0.00000 0.00205 0.00205 3.10089 D3 2.87302 -0.00033 0.00000 -0.00281 -0.00280 2.87021 D4 -0.62233 -0.00042 0.00000 -0.00471 -0.00471 -0.62704 D5 -1.59381 0.00008 0.00000 0.00135 0.00135 -1.59246 D6 1.19403 -0.00002 0.00000 -0.00056 -0.00056 1.19347 D7 -0.95840 -0.00031 0.00000 -0.00095 -0.00095 -0.95935 D8 -3.10588 -0.00005 0.00000 0.00154 0.00154 -3.10434 D9 1.15802 -0.00015 0.00000 0.00084 0.00084 1.15886 D10 -3.10588 -0.00005 0.00000 0.00154 0.00154 -3.10434 D11 1.02983 0.00021 0.00000 0.00402 0.00403 1.03386 D12 -0.98945 0.00012 0.00000 0.00332 0.00333 -0.98613 D13 1.15803 -0.00015 0.00000 0.00083 0.00083 1.15886 D14 -0.98945 0.00011 0.00000 0.00332 0.00332 -0.98613 D15 -3.00873 0.00002 0.00000 0.00262 0.00262 -3.00611 D16 -3.09828 -0.00021 0.00000 -0.00233 -0.00233 -3.10061 D17 0.62297 0.00037 0.00000 0.00393 0.00393 0.62690 D18 -1.19337 0.00005 0.00000 -0.00005 -0.00005 -1.19341 D19 -0.31036 -0.00031 0.00000 -0.00431 -0.00430 -0.31467 D20 -2.87229 0.00027 0.00000 0.00196 0.00196 -2.87033 D21 1.59455 -0.00006 0.00000 -0.00202 -0.00202 1.59253 D22 0.95752 0.00033 0.00000 0.00170 0.00170 0.95922 D23 3.10465 0.00008 0.00000 -0.00056 -0.00056 3.10409 D24 -1.15883 0.00014 0.00000 -0.00025 -0.00025 -1.15907 D25 3.10466 0.00008 0.00000 -0.00057 -0.00057 3.10409 D26 -1.03140 -0.00017 0.00000 -0.00283 -0.00283 -1.03423 D27 0.98831 -0.00011 0.00000 -0.00252 -0.00252 0.98579 D28 -1.15882 0.00014 0.00000 -0.00025 -0.00025 -1.15907 D29 0.98831 -0.00011 0.00000 -0.00252 -0.00252 0.98579 D30 3.00802 -0.00005 0.00000 -0.00220 -0.00220 3.00582 D31 1.59449 -0.00005 0.00000 -0.00198 -0.00198 1.59251 D32 -1.19339 0.00005 0.00000 -0.00003 -0.00003 -1.19343 D33 -0.31039 -0.00031 0.00000 -0.00429 -0.00429 -0.31468 D34 -3.09827 -0.00021 0.00000 -0.00234 -0.00234 -3.10061 D35 -2.87233 0.00027 0.00000 0.00198 0.00198 -2.87035 D36 0.62298 0.00037 0.00000 0.00393 0.00393 0.62690 D37 1.19404 -0.00002 0.00000 -0.00056 -0.00056 1.19349 D38 3.09883 0.00025 0.00000 0.00205 0.00205 3.10089 D39 -0.62232 -0.00043 0.00000 -0.00472 -0.00472 -0.62704 D40 -1.59375 0.00008 0.00000 0.00132 0.00132 -1.59243 D41 0.31104 0.00035 0.00000 0.00393 0.00393 0.31497 D42 2.87307 -0.00033 0.00000 -0.00284 -0.00284 2.87023 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015554 0.001800 NO RMS Displacement 0.004948 0.001200 NO Predicted change in Energy=-4.132949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983369 -1.205476 -0.235359 2 6 0 -1.407502 0.000498 0.307928 3 1 0 -1.777842 0.000673 1.318118 4 1 0 -1.296601 -2.124897 0.227270 5 1 0 -0.852565 -1.277810 -1.299185 6 6 0 -0.982538 1.206181 -0.235369 7 1 0 -1.294963 2.125775 0.227448 8 1 0 -0.851518 1.278521 -1.299156 9 6 0 0.983391 1.205494 0.235298 10 6 0 1.407495 -0.000518 -0.307938 11 1 0 1.777810 -0.000662 -1.318138 12 1 0 1.296458 2.124845 -0.227571 13 1 0 0.852436 1.277982 1.299083 14 6 0 0.982512 -1.206160 0.235422 15 1 0 1.295083 -2.125831 -0.227156 16 1 0 0.851666 -1.278338 1.299253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389037 0.000000 3 H 2.121149 1.075935 0.000000 4 H 1.075860 2.129814 2.437127 0.000000 5 H 1.074275 2.127167 3.056294 1.801329 0.000000 6 C 2.411657 1.389042 2.121103 3.377684 2.705330 7 H 3.377650 2.129776 2.436964 4.250673 3.756424 8 H 2.705419 2.127247 3.056321 3.756505 2.556332 9 C 3.146815 2.678369 3.201329 4.036080 3.448503 10 C 2.678325 2.881579 3.576371 3.480168 2.778833 11 H 3.201265 3.576353 4.426343 4.043843 2.924096 12 H 4.035927 3.480087 4.043832 4.999114 4.164699 13 H 3.448515 2.778790 2.924080 4.164941 4.023692 14 C 2.021466 2.678329 3.201286 2.457336 2.393253 15 H 2.457329 3.480166 4.043855 2.631223 2.545737 16 H 2.393260 2.778846 2.924130 2.545754 3.107456 6 7 8 9 10 6 C 0.000000 7 H 1.075855 0.000000 8 H 1.074264 1.801389 0.000000 9 C 2.021486 2.457210 2.393068 0.000000 10 C 2.678366 3.480092 2.778775 1.389041 0.000000 11 H 3.201309 4.043823 2.924045 2.121103 1.075935 12 H 2.457199 2.631065 2.545262 1.075855 2.129778 13 H 2.393079 2.545286 3.107138 1.074264 2.127245 14 C 3.146817 4.035933 3.448513 2.411655 1.389037 15 H 4.036078 4.999116 4.164937 3.377683 2.129817 16 H 3.448507 4.164705 4.023692 2.705323 2.127166 11 12 13 14 15 11 H 0.000000 12 H 2.436968 0.000000 13 H 3.056320 1.801390 0.000000 14 C 2.121149 3.377650 2.705413 0.000000 15 H 2.437132 4.250676 3.756499 1.075859 0.000000 16 H 3.056294 3.756419 2.556320 1.074276 1.801330 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 -0.977591 1.205833 0.256668 2 6 0 -1.413851 0.000027 -0.277310 3 1 0 -1.806030 0.000014 -1.279224 4 1 0 -1.300458 2.125380 -0.199035 5 1 0 -0.823702 1.278090 1.317406 6 6 0 -0.977632 -1.205824 0.256611 7 1 0 -1.300362 -2.125293 -0.199334 8 1 0 -0.823581 -1.278242 1.317303 9 6 0 0.977619 -1.205835 -0.256614 10 6 0 1.413849 0.000009 0.277314 11 1 0 1.806003 -0.000009 1.279238 12 1 0 1.300325 -2.125311 0.199333 13 1 0 0.823579 -1.278245 -1.317308 14 6 0 0.977609 1.205820 -0.256670 15 1 0 1.300480 2.125365 0.199033 16 1 0 0.823730 1.278075 -1.317409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930142 4.0289078 2.4702853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7343711524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000635 -0.000044 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320441 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000070624 -0.000241694 -0.000147103 2 6 0.000319880 0.000027555 0.000261271 3 1 0.000036911 -0.000004366 -0.000046493 4 1 -0.000060355 -0.000095896 0.000016978 5 1 0.000075259 0.000019599 0.000027265 6 6 0.000059295 0.000213227 -0.000125448 7 1 -0.000069030 0.000102807 0.000003134 8 1 0.000056343 -0.000021618 0.000021585 9 6 -0.000059472 0.000214171 0.000125732 10 6 -0.000320230 0.000026807 -0.000261719 11 1 -0.000036235 -0.000004360 0.000046836 12 1 0.000069657 0.000102522 -0.000003059 13 1 -0.000056838 -0.000021344 -0.000021630 14 6 -0.000071066 -0.000240859 0.000147065 15 1 0.000060684 -0.000096029 -0.000017109 16 1 -0.000075427 0.000019479 -0.000027307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320230 RMS 0.000123217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265531 RMS 0.000087172 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04943 0.00820 0.01451 0.01951 0.02402 Eigenvalues --- 0.02405 0.03558 0.04526 0.06035 0.06159 Eigenvalues --- 0.06166 0.06228 0.07042 0.07113 0.07298 Eigenvalues --- 0.07734 0.07998 0.08006 0.08359 0.08553 Eigenvalues --- 0.09252 0.10476 0.11522 0.14744 0.15105 Eigenvalues --- 0.15428 0.16975 0.22075 0.36481 0.36491 Eigenvalues --- 0.36696 0.36696 0.36697 0.36705 0.36860 Eigenvalues --- 0.36862 0.36863 0.36889 0.44390 0.47940 Eigenvalues --- 0.48867 0.48896 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A16 1 0.62362 -0.61241 0.11327 0.11325 -0.10843 A12 R10 R6 R14 R1 1 -0.10843 -0.09070 -0.09070 0.08952 0.08951 RFO step: Lambda0=2.354589086D-09 Lambda=-4.03822746D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083447 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00027 0.00000 0.00051 0.00051 2.62541 R2 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R4 3.82002 -0.00026 0.00000 -0.00140 -0.00140 3.81861 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62491 0.00024 0.00000 0.00046 0.00046 2.62537 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.82006 -0.00022 0.00000 -0.00142 -0.00142 3.81863 R10 2.62491 0.00024 0.00000 0.00046 0.00046 2.62537 R11 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R12 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R13 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62490 0.00026 0.00000 0.00051 0.00051 2.62541 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03004 A1 2.07702 0.00006 0.00000 0.00003 0.00003 2.07705 A2 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A3 1.77844 -0.00008 0.00000 -0.00087 -0.00087 1.77756 A4 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A5 1.75453 0.00001 0.00000 0.00050 0.00050 1.75504 A6 1.68322 0.00002 0.00000 -0.00006 -0.00006 1.68317 A7 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A8 2.10273 0.00013 0.00000 0.00089 0.00089 2.10363 A9 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A10 2.07696 0.00006 0.00000 0.00014 0.00014 2.07709 A11 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77845 -0.00008 0.00000 -0.00094 -0.00094 1.77751 A13 1.98652 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75437 0.00002 0.00000 0.00059 0.00059 1.75496 A15 1.68301 0.00002 0.00000 0.00012 0.00012 1.68312 A16 1.77845 -0.00008 0.00000 -0.00094 -0.00094 1.77751 A17 1.75436 0.00003 0.00000 0.00059 0.00059 1.75495 A18 1.68302 0.00002 0.00000 0.00011 0.00011 1.68313 A19 2.07696 0.00006 0.00000 0.00013 0.00013 2.07710 A20 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A21 1.98652 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A22 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A23 2.10273 0.00013 0.00000 0.00090 0.00089 2.10363 A24 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A25 1.77843 -0.00008 0.00000 -0.00087 -0.00087 1.77756 A26 1.75453 0.00001 0.00000 0.00051 0.00051 1.75503 A27 1.68323 0.00001 0.00000 -0.00006 -0.00006 1.68317 A28 2.07702 0.00006 0.00000 0.00002 0.00002 2.07705 A29 2.07482 -0.00002 0.00000 0.00020 0.00019 2.07502 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 0.31495 -0.00001 0.00000 0.00009 0.00009 0.31504 D2 3.10089 0.00009 0.00000 0.00134 0.00134 3.10223 D3 2.87021 0.00003 0.00000 0.00059 0.00059 2.87080 D4 -0.62704 0.00013 0.00000 0.00184 0.00184 -0.62521 D5 -1.59246 0.00000 0.00000 0.00004 0.00004 -1.59241 D6 1.19347 0.00010 0.00000 0.00129 0.00129 1.19477 D7 -0.95935 0.00008 0.00000 0.00043 0.00043 -0.95892 D8 -3.10434 0.00004 0.00000 0.00052 0.00052 -3.10381 D9 1.15886 0.00004 0.00000 0.00039 0.00039 1.15925 D10 -3.10434 0.00004 0.00000 0.00052 0.00053 -3.10381 D11 1.03386 0.00000 0.00000 0.00062 0.00062 1.03448 D12 -0.98613 0.00000 0.00000 0.00049 0.00049 -0.98564 D13 1.15886 0.00004 0.00000 0.00039 0.00039 1.15925 D14 -0.98613 0.00000 0.00000 0.00048 0.00048 -0.98564 D15 -3.00611 0.00000 0.00000 0.00035 0.00035 -3.00577 D16 -3.10061 -0.00009 0.00000 -0.00160 -0.00160 -3.10221 D17 0.62690 -0.00012 0.00000 -0.00187 -0.00187 0.62503 D18 -1.19341 -0.00009 0.00000 -0.00145 -0.00145 -1.19486 D19 -0.31467 0.00001 0.00000 -0.00036 -0.00036 -0.31503 D20 -2.87033 -0.00002 0.00000 -0.00063 -0.00063 -2.87096 D21 1.59253 0.00001 0.00000 -0.00021 -0.00021 1.59232 D22 0.95922 -0.00008 0.00000 -0.00007 -0.00007 0.95915 D23 3.10409 -0.00004 0.00000 -0.00004 -0.00004 3.10404 D24 -1.15907 -0.00004 0.00000 0.00007 0.00007 -1.15900 D25 3.10409 -0.00004 0.00000 -0.00004 -0.00004 3.10405 D26 -1.03423 0.00001 0.00000 -0.00001 -0.00001 -1.03425 D27 0.98579 0.00001 0.00000 0.00010 0.00010 0.98589 D28 -1.15907 -0.00004 0.00000 0.00007 0.00007 -1.15900 D29 0.98579 0.00001 0.00000 0.00010 0.00010 0.98589 D30 3.00582 0.00001 0.00000 0.00021 0.00021 3.00603 D31 1.59251 0.00001 0.00000 -0.00019 -0.00019 1.59231 D32 -1.19343 -0.00009 0.00000 -0.00144 -0.00144 -1.19487 D33 -0.31468 0.00001 0.00000 -0.00035 -0.00035 -0.31503 D34 -3.10061 -0.00009 0.00000 -0.00160 -0.00160 -3.10221 D35 -2.87035 -0.00002 0.00000 -0.00062 -0.00062 -2.87097 D36 0.62690 -0.00012 0.00000 -0.00187 -0.00187 0.62503 D37 1.19349 0.00010 0.00000 0.00129 0.00129 1.19477 D38 3.10089 0.00009 0.00000 0.00134 0.00134 3.10223 D39 -0.62704 0.00013 0.00000 0.00183 0.00183 -0.62521 D40 -1.59243 -0.00001 0.00000 0.00003 0.00003 -1.59240 D41 0.31497 -0.00001 0.00000 0.00008 0.00008 0.31505 D42 2.87023 0.00003 0.00000 0.00057 0.00057 2.87080 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.018921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982970 -1.206008 -0.235439 2 6 0 -1.406089 0.000553 0.308019 3 1 0 -1.776082 0.000777 1.318258 4 1 0 -1.296894 -2.125303 0.227304 5 1 0 -0.851933 -1.278526 -1.299200 6 6 0 -0.982094 1.206709 -0.235610 7 1 0 -1.295309 2.126325 0.226970 8 1 0 -0.850847 1.278935 -1.299357 9 6 0 0.982946 1.206024 0.235537 10 6 0 1.406082 -0.000462 -0.308028 11 1 0 1.776066 -0.000557 -1.318271 12 1 0 1.296807 2.125394 -0.227094 13 1 0 0.851755 1.278400 1.299282 14 6 0 0.982110 -1.206692 0.235500 15 1 0 1.295377 -2.126235 -0.227192 16 1 0 0.851026 -1.279055 1.299266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389305 0.000000 3 H 2.121163 1.075861 0.000000 4 H 1.076002 2.130188 2.437215 0.000000 5 H 1.074252 2.127507 3.056428 1.801454 0.000000 6 C 2.412718 1.389286 2.121131 3.378711 2.706392 7 H 3.378731 2.130199 2.437213 4.251628 3.757497 8 H 2.706348 2.127490 3.056413 3.757457 2.557461 9 C 3.147149 2.676920 3.199553 4.036765 3.448939 10 C 2.676973 2.878858 3.573651 3.479599 2.777499 11 H 3.199675 3.573644 4.423691 4.043071 2.922318 12 H 4.036793 3.479503 4.042865 5.000218 4.165712 13 H 3.448749 2.777293 2.922022 4.165455 4.023994 14 C 2.020724 2.676975 3.199683 2.457187 2.392525 15 H 2.457184 3.479598 4.043076 2.631812 2.545339 16 H 2.392529 2.777505 2.922332 2.545348 3.106781 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 2.020733 2.457126 2.392491 0.000000 10 C 2.676918 3.479505 2.777286 1.389286 0.000000 11 H 3.199545 4.042862 2.922007 2.121131 1.075861 12 H 2.457122 2.631585 2.545321 1.076000 2.130200 13 H 2.392496 2.545332 3.106731 1.074245 2.127489 14 C 3.147149 4.036795 3.448747 2.412716 1.389305 15 H 4.036764 5.000219 4.165453 3.378711 2.130189 16 H 3.448941 4.165715 4.023993 2.706388 2.127506 11 12 13 14 15 11 H 0.000000 12 H 2.437216 0.000000 13 H 3.056413 1.801470 0.000000 14 C 2.121163 3.378731 2.706345 0.000000 15 H 2.437216 4.251629 3.757454 1.076002 0.000000 16 H 3.056428 3.757494 2.557454 1.074252 1.801454 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 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895942 4.0334927 2.4711758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453894699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-fr-step2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000055 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322326 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000038677 0.000048039 0.000009042 2 6 -0.000023395 0.000002487 0.000017210 3 1 0.000005026 -0.000002038 0.000000409 4 1 -0.000016975 0.000014636 -0.000003689 5 1 0.000008737 0.000026177 0.000007829 6 6 0.000030022 -0.000051045 0.000010774 7 1 -0.000021285 -0.000015603 -0.000004788 8 1 0.000004520 -0.000022711 0.000003629 9 6 -0.000030258 -0.000050804 -0.000010664 10 6 0.000023424 0.000002280 -0.000017363 11 1 -0.000004840 -0.000001978 -0.000000278 12 1 0.000021564 -0.000015675 0.000004781 13 1 -0.000004757 -0.000022625 -0.000003705 14 6 -0.000038724 0.000048183 -0.000008967 15 1 0.000017166 0.000014605 0.000003663 16 1 -0.000008902 0.000026071 -0.000007884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051045 RMS 0.000021416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071227 RMS 0.000020533 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04931 0.00762 0.01188 0.02131 0.02402 Eigenvalues --- 0.02496 0.03557 0.04529 0.05166 0.06037 Eigenvalues --- 0.06168 0.06230 0.07047 0.07106 0.07317 Eigenvalues --- 0.07738 0.07992 0.08000 0.08350 0.08549 Eigenvalues --- 0.09248 0.10277 0.11517 0.14752 0.15111 Eigenvalues --- 0.16376 0.16975 0.22075 0.36481 0.36489 Eigenvalues --- 0.36696 0.36696 0.36697 0.36755 0.36860 Eigenvalues --- 0.36862 0.36863 0.36884 0.44380 0.47940 Eigenvalues --- 0.48867 0.49760 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A16 1 0.62538 -0.61069 0.11140 0.11138 -0.11062 A12 R14 R1 R10 R6 1 -0.11062 0.09036 0.09035 -0.08996 -0.08995 RFO step: Lambda0=1.982454111D-09 Lambda=-3.35167227D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040290 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81861 -0.00003 0.00000 -0.00030 -0.00030 3.81831 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81863 -0.00001 0.00000 -0.00047 -0.00047 3.81816 R10 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A2 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A3 1.77756 0.00001 0.00000 0.00001 0.00001 1.77757 A4 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A5 1.75504 0.00001 0.00000 0.00027 0.00027 1.75531 A6 1.68317 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A7 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A8 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68312 -0.00001 0.00000 -0.00001 -0.00001 1.68311 A16 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A17 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A18 1.68313 -0.00001 0.00000 -0.00002 -0.00002 1.68311 A19 2.07710 -0.00003 0.00000 -0.00008 -0.00008 2.07702 A20 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A21 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A22 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A23 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A24 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A25 1.77756 0.00001 0.00000 0.00001 0.00001 1.77757 A26 1.75503 0.00001 0.00000 0.00027 0.00027 1.75531 A27 1.68317 -0.00002 0.00000 -0.00012 -0.00012 1.68305 A28 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A29 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 0.31504 0.00001 0.00000 0.00035 0.00035 0.31540 D2 3.10223 0.00001 0.00000 0.00046 0.00046 3.10269 D3 2.87080 0.00000 0.00000 0.00025 0.00025 2.87105 D4 -0.62521 0.00000 0.00000 0.00036 0.00036 -0.62485 D5 -1.59241 0.00000 0.00000 0.00007 0.00007 -1.59234 D6 1.19477 -0.00001 0.00000 0.00018 0.00018 1.19495 D7 -0.95892 -0.00003 0.00000 -0.00042 -0.00042 -0.95934 D8 -3.10381 -0.00001 0.00000 -0.00040 -0.00040 -3.10421 D9 1.15925 -0.00002 0.00000 -0.00058 -0.00058 1.15867 D10 -3.10381 -0.00001 0.00000 -0.00040 -0.00040 -3.10421 D11 1.03448 0.00001 0.00000 -0.00038 -0.00038 1.03410 D12 -0.98564 -0.00001 0.00000 -0.00056 -0.00056 -0.98620 D13 1.15925 -0.00002 0.00000 -0.00058 -0.00058 1.15867 D14 -0.98564 -0.00001 0.00000 -0.00056 -0.00056 -0.98620 D15 -3.00577 -0.00002 0.00000 -0.00074 -0.00074 -3.00651 D16 -3.10221 -0.00001 0.00000 -0.00066 -0.00066 -3.10288 D17 0.62503 0.00001 0.00000 -0.00042 -0.00042 0.62462 D18 -1.19486 0.00001 0.00000 -0.00032 -0.00032 -1.19518 D19 -0.31503 -0.00001 0.00000 -0.00056 -0.00056 -0.31558 D20 -2.87096 0.00000 0.00000 -0.00031 -0.00031 -2.87128 D21 1.59232 0.00001 0.00000 -0.00022 -0.00022 1.59211 D22 0.95915 0.00003 0.00000 0.00070 0.00070 0.95986 D23 3.10404 0.00001 0.00000 0.00073 0.00073 3.10478 D24 -1.15900 0.00002 0.00000 0.00091 0.00091 -1.15810 D25 3.10405 0.00001 0.00000 0.00073 0.00073 3.10478 D26 -1.03425 -0.00001 0.00000 0.00076 0.00076 -1.03349 D27 0.98589 0.00000 0.00000 0.00093 0.00093 0.98682 D28 -1.15900 0.00002 0.00000 0.00091 0.00091 -1.15810 D29 0.98589 0.00000 0.00000 0.00093 0.00093 0.98682 D30 3.00603 0.00002 0.00000 0.00111 0.00111 3.00714 D31 1.59231 0.00001 0.00000 -0.00021 -0.00021 1.59211 D32 -1.19487 0.00001 0.00000 -0.00032 -0.00032 -1.19519 D33 -0.31503 -0.00001 0.00000 -0.00055 -0.00055 -0.31558 D34 -3.10221 -0.00001 0.00000 -0.00066 -0.00066 -3.10287 D35 -2.87097 0.00000 0.00000 -0.00031 -0.00031 -2.87128 D36 0.62503 0.00001 0.00000 -0.00042 -0.00042 0.62462 D37 1.19477 -0.00001 0.00000 0.00017 0.00017 1.19495 D38 3.10223 0.00001 0.00000 0.00046 0.00046 3.10269 D39 -0.62521 0.00000 0.00000 0.00036 0.00036 -0.62485 D40 -1.59240 -0.00001 0.00000 0.00006 0.00006 -1.59234 D41 0.31505 0.00001 0.00000 0.00035 0.00035 0.31540 D42 2.87080 0.00000 0.00000 0.00024 0.00024 2.87104 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.665975D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.006 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8899 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8469 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8142 -DE/DX = 0.0 ! ! A5 A(4,1,14) 100.5562 -DE/DX = 0.0 ! ! A6 A(5,1,14) 96.4384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1792 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.529 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.1778 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0087 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(2,6,9) 101.8441 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8165 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5517 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4359 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.844 -DE/DX = 0.0 ! ! A17 A(6,9,12) 100.5514 -DE/DX = 0.0 ! ! A18 A(6,9,13) 96.4362 -DE/DX = 0.0 ! ! A19 A(10,9,12) 119.0088 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.8903 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.8165 -DE/DX = 0.0 ! ! A22 A(9,10,11) 118.1778 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.5289 -DE/DX = 0.0 ! ! A24 A(11,10,14) 118.1792 -DE/DX = 0.0 ! ! A25 A(1,14,10) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.556 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4386 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0061 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8898 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 18.0507 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.7445 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 164.4845 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -35.8217 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -91.2385 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 68.4552 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.9422 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.8354 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 66.42 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.8354 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 59.2714 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.4732 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 66.4201 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.4731 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -172.2177 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7437 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.8118 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -68.4606 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -18.0496 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -164.4942 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 91.2334 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.9553 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.8487 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -66.406 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.8487 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -59.2579 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.4874 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -66.406 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.4874 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 172.2327 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 91.2328 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -68.461 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -18.0498 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.7436 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -164.4945 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 35.8118 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 68.4555 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8216 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -91.238 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 18.051 -DE/DX = 0.0 ! ! D42 D(11,10,14,16) 164.4849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982970 -1.206008 -0.235439 2 6 0 -1.406089 0.000553 0.308019 3 1 0 -1.776082 0.000777 1.318258 4 1 0 -1.296894 -2.125303 0.227304 5 1 0 -0.851933 -1.278526 -1.299200 6 6 0 -0.982094 1.206709 -0.235610 7 1 0 -1.295309 2.126325 0.226970 8 1 0 -0.850847 1.278935 -1.299357 9 6 0 0.982946 1.206024 0.235537 10 6 0 1.406082 -0.000462 -0.308028 11 1 0 1.776066 -0.000557 -1.318271 12 1 0 1.296807 2.125394 -0.227094 13 1 0 0.851755 1.278400 1.299282 14 6 0 0.982110 -1.206692 0.235500 15 1 0 1.295377 -2.126235 -0.227192 16 1 0 0.851026 -1.279055 1.299266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389305 0.000000 3 H 2.121163 1.075861 0.000000 4 H 1.076002 2.130188 2.437215 0.000000 5 H 1.074252 2.127507 3.056428 1.801454 0.000000 6 C 2.412718 1.389286 2.121131 3.378711 2.706392 7 H 3.378731 2.130199 2.437213 4.251628 3.757497 8 H 2.706348 2.127490 3.056413 3.757457 2.557461 9 C 3.147149 2.676920 3.199553 4.036765 3.448939 10 C 2.676973 2.878858 3.573651 3.479599 2.777499 11 H 3.199675 3.573644 4.423691 4.043071 2.922318 12 H 4.036793 3.479503 4.042865 5.000218 4.165712 13 H 3.448749 2.777293 2.922022 4.165455 4.023994 14 C 2.020724 2.676975 3.199683 2.457187 2.392525 15 H 2.457184 3.479598 4.043076 2.631812 2.545339 16 H 2.392529 2.777505 2.922332 2.545348 3.106781 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 2.020733 2.457126 2.392491 0.000000 10 C 2.676918 3.479505 2.777286 1.389286 0.000000 11 H 3.199545 4.042862 2.922007 2.121131 1.075861 12 H 2.457122 2.631585 2.545321 1.076000 2.130200 13 H 2.392496 2.545332 3.106731 1.074245 2.127489 14 C 3.147149 4.036795 3.448747 2.412716 1.389305 15 H 4.036764 5.000219 4.165453 3.378711 2.130189 16 H 3.448941 4.165715 4.023993 2.706388 2.127506 11 12 13 14 15 11 H 0.000000 12 H 2.437216 0.000000 13 H 3.056413 1.801470 0.000000 14 C 2.121163 3.378731 2.706345 0.000000 15 H 2.437216 4.251629 3.757454 1.076002 0.000000 16 H 3.056428 3.757494 2.557454 1.074252 1.801454 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 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895942 4.0334927 2.4711758 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372910 0.438471 -0.042395 0.387630 0.397061 -0.112722 2 C 0.438471 5.303585 0.407693 -0.044487 -0.049698 0.438494 3 H -0.042395 0.407693 0.468773 -0.002380 0.002274 -0.042400 4 H 0.387630 -0.044487 -0.002380 0.471790 -0.024087 0.003382 5 H 0.397061 -0.049698 0.002274 -0.024087 0.474377 0.000558 6 C -0.112722 0.438494 -0.042400 0.003382 0.000558 5.372958 7 H 0.003382 -0.044484 -0.002379 -0.000062 -0.000042 0.387631 8 H 0.000559 -0.049699 0.002274 -0.000042 0.001850 0.397064 9 C -0.018448 -0.055777 0.000218 0.000187 0.000460 0.093312 10 C -0.055771 -0.052703 0.000010 0.001084 -0.006375 -0.055778 11 H 0.000219 0.000010 0.000004 -0.000016 0.000397 0.000218 12 H 0.000187 0.001084 -0.000016 0.000000 -0.000011 -0.010549 13 H 0.000460 -0.006378 0.000397 -0.000011 -0.000005 -0.020979 14 C 0.093364 -0.055771 0.000219 -0.010548 -0.020978 -0.018448 15 H -0.010548 0.001084 -0.000016 -0.000291 -0.000563 0.000187 16 H -0.020978 -0.006375 0.000397 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018448 -0.055771 0.000219 0.000187 2 C -0.044484 -0.049699 -0.055777 -0.052703 0.000010 0.001084 3 H -0.002379 0.002274 0.000218 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 0.000187 0.001084 -0.000016 0.000000 5 H -0.000042 0.001850 0.000460 -0.006375 0.000397 -0.000011 6 C 0.387631 0.397064 0.093312 -0.055778 0.000218 -0.010549 7 H 0.471775 -0.024084 -0.010549 0.001084 -0.000016 -0.000292 8 H -0.024084 0.474368 -0.020980 -0.006378 0.000397 -0.000563 9 C -0.010549 -0.020980 5.372958 0.438494 -0.042400 0.387631 10 C 0.001084 -0.006378 0.438494 5.303586 0.407693 -0.044484 11 H -0.000016 0.000397 -0.042400 0.407693 0.468773 -0.002379 12 H -0.000292 -0.000563 0.387631 -0.044484 -0.002379 0.471775 13 H -0.000563 0.000958 0.397064 -0.049699 0.002274 -0.024084 14 C 0.000187 0.000460 -0.112722 0.438471 -0.042395 0.003382 15 H 0.000000 -0.000011 0.003382 -0.044487 -0.002380 -0.000062 16 H -0.000011 -0.000005 0.000558 -0.049698 0.002274 -0.000042 13 14 15 16 1 C 0.000460 0.093364 -0.010548 -0.020978 2 C -0.006378 -0.055771 0.001084 -0.006375 3 H 0.000397 0.000219 -0.000016 0.000397 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020978 -0.000563 0.000957 6 C -0.020979 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C 0.397064 -0.112722 0.003382 0.000558 10 C -0.049699 0.438471 -0.044487 -0.049698 11 H 0.002274 -0.042395 -0.002380 0.002274 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474368 0.000558 -0.000042 0.001851 14 C 0.000558 5.372910 0.387630 0.397061 15 H -0.000042 0.387630 0.471789 -0.024087 16 H 0.001851 0.397061 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433381 2 C -0.225049 3 H 0.207328 4 H 0.218414 5 H 0.223824 6 C -0.433388 7 H 0.218423 8 H 0.223830 9 C -0.433387 10 C -0.225049 11 H 0.207327 12 H 0.218423 13 H 0.223830 14 C -0.433381 15 H 0.218414 16 H 0.223823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017721 6 C 0.008865 9 C 0.008865 10 C -0.017722 14 C 0.008857 Electronic spatial extent (au): = 569.9643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6953 YYYY= -308.3044 ZZZZ= -86.4892 XXXY= 0.0001 XXXZ= 13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317453894699D+02 E-N=-1.001830780318D+03 KE= 2.312257345343D+02 1\1\GINC-DYN1214-133\FTS\RHF\3-21G\C6H10\LX1311\27-Nov-2013\0\\# opt=( ts,modredundant) hf/3-21g geom=connectivity\\Title Card Required\\0,1\ C,-0.9829702928,-1.2060084153,-0.2354387284\C,-1.4060891351,0.00055320 9,0.3080194882\H,-1.776082108,0.0007768944,1.3182584842\H,-1.29689365, -2.1253025858,0.2273043953\H,-0.8519325747,-1.2785257172,-1.2991995087 \C,-0.9820941945,1.20670893,-0.2356096429\H,-1.2953087083,2.1263249624 ,0.2269703622\H,-0.8508469901,1.2789345945,-1.2993571556\C,0.982945644 2,1.2060241524,0.2355372141\C,1.4060821415,-0.0004615225,-0.3080280208 \H,1.7760655365,-0.0005568722,-1.3182706625\H,1.2968073128,2.125393572 2,-0.2270940889\H,0.8517554387,1.2783995854,1.2992816854\C,0.982109864 ,-1.2066919913,0.2355001985\H,1.2953770914,-2.1262354482,-0.2271918771 \H,0.8510257944,-1.2790546477,1.2992658767\\Version=EM64M-G09RevD.01\S tate=1-A\HF=-231.6193223\RMSD=4.367e-09\RMSF=2.142e-05\Dipole=-0.00000 1,0.0000737,0.0000005\Quadrupole=-4.0870696,2.4723419,1.6147277,0.0022 866,-1.3831756,0.000467\PG=C01 [X(C6H10)]\\@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 42.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 16:02:15 2013.