Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74197/Gau-20618.inp -scrdir=/home/scan-user-1/run/74197/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20619. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 10-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4005126.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; --------------------------------- Cope chair TS second optimisation --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97763 1.20577 0.25673 H -1.3017 2.12521 -0.19866 H -0.82349 1.27768 1.31741 C -1.41249 -0.00058 -0.27772 C -0.97663 -1.20653 0.25683 H -1.80424 -0.00074 -1.27971 H -1.29996 -2.12633 -0.19832 H -0.82223 -1.27814 1.31749 C 0.97761 -1.20578 -0.25683 H 1.30167 -2.12527 0.19846 H 0.82332 -1.27761 -1.3175 C 1.41252 0.00053 0.27768 C 0.97662 1.20657 -0.2567 H 1.80432 0.00062 1.27966 H 1.2999 2.12631 0.19863 H 0.82238 1.27834 -1.31738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4573 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8225 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.0787 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.539 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8741 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 82.2574 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.6632 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 101.849 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3252 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.5002 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.588 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.5004 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1906 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1944 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 119.0137 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.873 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 101.8468 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 127.3228 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 90.4949 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8203 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 87.0735 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 85.5448 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 82.2569 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 122.6587 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.5877 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 101.8461 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5873 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.0729 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 82.2607 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3216 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.5426 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.6623 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.4922 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8219 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.0083 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8763 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.502 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1905 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1921 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 101.8517 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 43.5882 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 127.3274 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 87.0778 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 82.2544 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 90.5041 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 85.5396 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 122.6606 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 119.0122 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.8711 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7712 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0757 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8052 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4993 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4647 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2308 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 67.3152 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -92.3803 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 92.5954 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -67.1001 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.9702 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.7782 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 35.7918 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -68.4707 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -67.325 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -92.599 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.0835 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.5135 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 91.224 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 92.3698 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 67.0957 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.9833 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -68.4644 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 91.2281 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -67.3222 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 92.3703 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -92.5925 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 67.1 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.768 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -18.0755 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 35.8023 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -164.5052 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 68.4602 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 67.3071 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 92.591 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.7694 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -35.8079 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -91.232 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -92.3851 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -67.1012 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.0773 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.4999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 -0.977625 1.205772 0.256729 2 1 0 -1.301699 2.125209 -0.198658 3 1 0 -0.823488 1.277677 1.317412 4 6 0 -1.412486 -0.000578 -0.277719 5 6 0 -0.976626 -1.206527 0.256825 6 1 0 -1.804244 -0.000743 -1.279708 7 1 0 -1.299956 -2.126329 -0.198323 8 1 0 -0.822227 -1.278137 1.317493 9 6 0 0.977610 -1.205775 -0.256830 10 1 0 1.301669 -2.125270 0.198458 11 1 0 0.823322 -1.277613 -1.317498 12 6 0 1.412515 0.000530 0.277684 13 6 0 0.976615 1.206568 -0.256701 14 1 0 1.804317 0.000617 1.279655 15 1 0 1.299903 2.126310 0.198629 16 1 0 0.822382 1.278339 -1.317384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074233 1.801517 0.000000 4 C 1.389251 2.130140 2.127275 0.000000 5 C 2.412299 3.378402 2.705470 1.389253 0.000000 6 H 2.121230 2.437395 3.056350 1.075851 2.121273 7 H 3.378441 4.251538 3.756558 2.130208 1.075982 8 H 2.705397 3.756511 2.555814 2.127267 1.074236 9 C 3.146783 4.036594 3.448148 2.676844 2.020614 10 H 4.036634 5.000180 4.165141 3.479612 2.457259 11 H 3.448014 4.164939 4.022964 2.776832 2.392354 12 C 2.676904 3.479672 2.777021 2.879080 2.676830 13 C 2.020561 2.457231 2.392333 2.676835 3.146726 14 H 3.199684 4.043097 2.921929 3.573967 3.199535 15 H 2.457214 2.631762 2.545711 3.479600 4.036555 16 H 2.392305 2.545674 3.106612 2.776899 3.448061 6 7 8 9 10 6 H 0.000000 7 H 2.437584 0.000000 8 H 3.056394 1.801486 0.000000 9 C 3.199546 2.457265 2.392309 0.000000 10 H 4.042930 2.631708 2.545743 1.075998 0.000000 11 H 2.921631 2.545816 3.106607 1.074236 1.801516 12 C 3.573935 3.479599 2.776736 1.389251 2.130162 13 C 3.199581 4.036631 3.447851 2.412343 3.378457 14 H 4.424031 4.042874 2.921537 2.121229 2.437424 15 H 4.042965 5.000178 4.164799 3.378477 4.251580 16 H 2.921752 4.165139 4.022796 2.705493 3.756600 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 C 2.705540 1.389282 0.000000 14 H 3.056375 1.075851 2.121273 0.000000 15 H 3.756656 2.130228 1.075995 2.437544 0.000000 16 H 2.555952 2.127274 1.074238 3.056367 1.801493 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 0.977624 1.205773 -0.256729 2 1 0 1.301697 2.125210 0.198658 3 1 0 0.823487 1.277678 -1.317412 4 6 0 1.412486 -0.000577 0.277719 5 6 0 0.976627 -1.206526 -0.256825 6 1 0 1.804244 -0.000742 1.279708 7 1 0 1.299958 -2.126328 0.198323 8 1 0 0.822228 -1.278136 -1.317493 9 6 0 -0.977609 -1.205776 0.256830 10 1 0 -1.301667 -2.125271 -0.198458 11 1 0 -0.823321 -1.277614 1.317498 12 6 0 -1.412515 0.000529 -0.277684 13 6 0 -0.976616 1.206567 0.256701 14 1 0 -1.804317 0.000616 -1.279655 15 1 0 -1.299905 2.126309 -0.198629 16 1 0 -0.822383 1.278338 1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907421 4.0334398 2.4715874 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575275413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758211. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467383 A.U. after 13 cycles Convg = 0.3773D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.34D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (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 -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75413 -0.69865 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36275 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25141 -0.19864 Alpha virt. eigenvalues -- 0.00317 0.05037 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14412 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20557 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57526 0.60768 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65708 0.67287 0.73329 0.75327 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82566 0.85339 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91303 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96037 0.97171 0.99105 1.07670 1.17177 Alpha virt. eigenvalues -- 1.18930 1.22739 1.23583 1.38001 1.39787 Alpha virt. eigenvalues -- 1.41910 1.54302 1.56236 1.56328 1.73332 Alpha virt. eigenvalues -- 1.74432 1.74780 1.79712 1.81800 1.90160 Alpha virt. eigenvalues -- 1.99393 2.02593 2.04830 2.07411 2.08750 Alpha virt. eigenvalues -- 2.10248 2.24489 2.27064 2.27316 2.27759 Alpha virt. eigenvalues -- 2.30201 2.30997 2.33058 2.50894 2.54265 Alpha virt. eigenvalues -- 2.60297 2.60511 2.77896 2.81351 2.86801 Alpha virt. eigenvalues -- 2.89757 4.17402 4.27044 4.28239 4.41849 Alpha virt. eigenvalues -- 4.42267 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088268 0.362204 0.377040 0.566676 -0.046235 -0.054914 2 H 0.362204 0.574623 -0.042438 -0.028273 0.005825 -0.007557 3 H 0.377040 -0.042438 0.571785 -0.033453 -0.009279 0.005998 4 C 0.566676 -0.028273 -0.033453 4.786257 0.566705 0.379945 5 C -0.046235 0.005825 -0.009279 0.566705 5.088280 -0.054911 6 H -0.054914 -0.007557 0.005998 0.379945 -0.054911 0.617823 7 H 0.005825 -0.000231 -0.000096 -0.028268 0.362204 -0.007554 8 H -0.009278 -0.000096 0.005324 -0.033456 0.377038 0.005998 9 C -0.023392 0.000595 -0.000204 -0.038310 0.137311 -0.001124 10 H 0.000595 -0.000002 -0.000044 0.001937 -0.008699 -0.000045 11 H -0.000204 -0.000044 0.000080 -0.006979 -0.020625 0.001551 12 C -0.038310 0.001937 -0.006977 -0.052429 -0.038314 -0.000374 13 C 0.137349 -0.008702 -0.020624 -0.038315 -0.023394 -0.001122 14 H -0.001122 -0.000045 0.001550 -0.000374 -0.001124 0.000027 15 H -0.008703 -0.000772 -0.002026 0.001937 0.000595 -0.000045 16 H -0.020625 -0.002027 0.002258 -0.006978 -0.000205 0.001551 7 8 9 10 11 12 1 C 0.005825 -0.009278 -0.023392 0.000595 -0.000204 -0.038310 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000044 0.001937 3 H -0.000096 0.005324 -0.000204 -0.000044 0.000080 -0.006977 4 C -0.028268 -0.033456 -0.038310 0.001937 -0.006979 -0.052429 5 C 0.362204 0.377038 0.137311 -0.008699 -0.020625 -0.038314 6 H -0.007554 0.005998 -0.001124 -0.000045 0.001551 -0.000374 7 H 0.574611 -0.042442 -0.008700 -0.000773 -0.002025 0.001936 8 H -0.042442 0.571796 -0.020624 -0.002026 0.002259 -0.006978 9 C -0.008700 -0.020624 5.088280 0.362202 0.377039 0.566698 10 H -0.000773 -0.002026 0.362202 0.574620 -0.042440 -0.028271 11 H -0.002025 0.002259 0.377039 -0.042440 0.571788 -0.033454 12 C 0.001936 -0.006978 0.566698 -0.028271 -0.033454 4.786275 13 C 0.000595 -0.000205 -0.046236 0.005825 -0.009277 0.566674 14 H -0.000045 0.001552 -0.054912 -0.007557 0.005998 0.379944 15 H -0.000002 -0.000044 0.005824 -0.000231 -0.000096 -0.028269 16 H -0.000044 0.000080 -0.009276 -0.000096 0.005323 -0.033455 13 14 15 16 1 C 0.137349 -0.001122 -0.008703 -0.020625 2 H -0.008702 -0.000045 -0.000772 -0.002027 3 H -0.020624 0.001550 -0.002026 0.002258 4 C -0.038315 -0.000374 0.001937 -0.006978 5 C -0.023394 -0.001124 0.000595 -0.000205 6 H -0.001122 0.000027 -0.000045 0.001551 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000205 0.001552 -0.000044 0.000080 9 C -0.046236 -0.054912 0.005824 -0.009276 10 H 0.005825 -0.007557 -0.000231 -0.000096 11 H -0.009277 0.005998 -0.000096 0.005323 12 C 0.566674 0.379944 -0.028269 -0.033455 13 C 5.088280 -0.054913 0.362204 0.377037 14 H -0.054913 0.617827 -0.007555 0.005998 15 H 0.362204 -0.007555 0.574618 -0.042441 16 H 0.377037 0.005998 -0.042441 0.571798 Mulliken atomic charges: 1 1 C -0.335172 2 H 0.145003 3 H 0.151107 4 C -0.036622 5 C -0.335172 6 H 0.114753 7 H 0.145010 8 H 0.151103 9 C -0.335170 10 H 0.145005 11 H 0.151106 12 C -0.036636 13 C -0.335175 14 H 0.114751 15 H 0.145007 16 H 0.151103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039061 4 C 0.078130 5 C -0.039060 9 C -0.039059 12 C 0.078114 13 C -0.039065 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870090 2 H 0.496876 3 H 0.367176 4 C -0.409542 5 C -0.870069 6 H 0.421636 7 H 0.496910 8 H 0.367122 9 C -0.870081 10 H 0.496883 11 H 0.367159 12 C -0.409557 13 C -0.870117 14 H 0.421642 15 H 0.496890 16 H 0.367162 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006038 2 H 0.000000 3 H 0.000000 4 C 0.012094 5 C -0.006037 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006039 10 H 0.000000 11 H 0.000000 12 C 0.012085 13 C -0.006065 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2005 YY= -35.4641 ZZ= -36.1374 XY= 0.0029 XZ= 1.7061 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2665 YY= 2.4699 ZZ= 1.7966 XY= 0.0029 XZ= 1.7061 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0010 ZZZ= 0.0001 XYY= 0.0003 XXY= -0.0001 XXZ= -0.0002 XZZ= 0.0002 YZZ= 0.0004 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7352 YYYY= -312.4158 ZZZZ= -90.7562 XXXY= 0.0185 XXXZ= 10.3642 YYYX= 0.0037 YYYZ= -0.0039 ZZZX= 1.5171 ZZZY= -0.0010 XXYY= -110.9319 XXZZ= -72.9775 YYZZ= -69.1451 XXYZ= -0.0009 YYXZ= 3.5263 ZZXY= 0.0013 N-N= 2.317575275413D+02 E-N=-1.005910415526D+03 KE= 2.325127595029D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.972 0.001 120.976 11.607 -0.004 77.543 Calling FoFJK, ICntrl= 100147 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 0.005845200 0.002167216 -0.004194693 2 1 -0.003739951 0.008017891 -0.002741627 3 1 0.000701037 0.001047889 0.009246683 4 6 -0.009031941 -0.000017351 0.004138774 5 6 0.005834660 -0.002144911 -0.004187233 6 1 -0.002582768 -0.000005946 -0.009829937 7 1 -0.003737780 -0.008024036 -0.002751637 8 1 0.000699137 -0.001044487 0.009244953 9 6 -0.005830251 -0.002159945 0.004194280 10 1 0.003741148 -0.008014524 0.002741342 11 1 -0.000701015 -0.001045327 -0.009244619 12 6 0.009022272 0.000020213 -0.004139567 13 6 -0.005837972 0.002139261 0.004188915 14 1 0.002582112 0.000001708 0.009831328 15 1 0.003738584 0.008015269 0.002747276 16 1 -0.000702471 0.001047080 -0.009244237 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831328 RMS 0.005244873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012670413 RMS 0.003466341 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01866 Eigenvalues --- 0.02006 0.02194 0.02229 0.02261 0.02426 Eigenvalues --- 0.04111 0.05684 0.06679 0.07347 0.07744 Eigenvalues --- 0.08721 0.08823 0.09133 0.09298 0.11269 Eigenvalues --- 0.11504 0.11998 0.13907 0.28117 0.28273 Eigenvalues --- 0.30287 0.31165 0.31408 0.32054 0.32927 Eigenvalues --- 0.35684 0.37421 0.37709 0.38085 0.42276 Eigenvalues --- 0.49325 0.52024 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R16 R5 1 -0.35927 0.35927 -0.22684 0.22684 -0.22684 R14 R8 R15 R17 R6 1 0.22683 -0.13749 0.13749 0.13748 -0.13748 RFO step: Lambda0=4.177335197D-10 Lambda=-4.42377886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405129 RMS(Int)= 0.00039216 Iteration 2 RMS(Cart)= 0.00022399 RMS(Int)= 0.00021757 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00667 0.00000 0.02389 0.02396 2.05729 R2 2.03001 0.00793 0.00000 0.02475 0.02476 2.05477 R3 2.62530 0.01267 0.00000 0.02801 0.02801 2.65332 R4 3.81831 -0.00205 0.00000 -0.04121 -0.04138 3.77693 R5 4.64346 0.00272 0.00000 0.01590 0.01587 4.65933 R6 4.52080 0.00097 0.00000 -0.00400 -0.00393 4.51687 R7 4.64349 0.00272 0.00000 0.01587 0.01584 4.65934 R8 4.52085 0.00097 0.00000 -0.00402 -0.00395 4.51691 R9 2.62531 0.01265 0.00000 0.02801 0.02801 2.65331 R10 2.03306 0.01010 0.00000 0.02602 0.02602 2.05908 R11 2.03331 0.00668 0.00000 0.02391 0.02398 2.05729 R12 2.03001 0.00792 0.00000 0.02475 0.02476 2.05477 R13 3.81841 -0.00205 0.00000 -0.04131 -0.04148 3.77692 R14 4.64355 0.00272 0.00000 0.01582 0.01579 4.65934 R15 4.52089 0.00097 0.00000 -0.00405 -0.00398 4.51691 R16 4.64356 0.00272 0.00000 0.01580 0.01577 4.65933 R17 4.52081 0.00097 0.00000 -0.00400 -0.00393 4.51688 R18 2.03334 0.00667 0.00000 0.02388 0.02395 2.05729 R19 2.03001 0.00792 0.00000 0.02475 0.02476 2.05477 R20 2.62530 0.01266 0.00000 0.02801 0.02801 2.65332 R21 2.62536 0.01264 0.00000 0.02796 0.02796 2.65332 R22 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R23 2.03334 0.00667 0.00000 0.02389 0.02396 2.05729 R24 2.03002 0.00792 0.00000 0.02475 0.02476 2.05477 A1 1.98658 -0.00099 0.00000 -0.01527 -0.01581 1.97076 A2 2.07706 0.00103 0.00000 -0.00595 -0.00652 2.07054 A3 1.51981 -0.00122 0.00000 0.01838 0.01830 1.53811 A4 1.49294 -0.00021 0.00000 0.01852 0.01854 1.51148 A5 2.07474 -0.00018 0.00000 -0.00961 -0.01005 2.06469 A6 1.43566 -0.00102 0.00000 0.00943 0.00955 1.44522 A7 2.14088 0.00100 0.00000 0.01658 0.01650 2.15738 A8 1.77760 0.00063 0.00000 0.01941 0.01945 1.79705 A9 2.22224 0.00189 0.00000 0.02123 0.02112 2.24336 A10 1.57953 -0.00021 0.00000 0.01900 0.01909 1.59862 A11 0.76075 0.00228 0.00000 0.00443 0.00421 0.76496 A12 2.10313 -0.00007 0.00000 -0.00404 -0.00460 2.09853 A13 2.06281 -0.00005 0.00000 -0.00564 -0.00593 2.05688 A14 2.06288 -0.00006 0.00000 -0.00571 -0.00600 2.05688 A15 2.07718 0.00102 0.00000 -0.00606 -0.00663 2.07055 A16 2.07473 -0.00018 0.00000 -0.00959 -0.01003 2.06469 A17 1.77756 0.00063 0.00000 0.01944 0.01947 1.79703 A18 2.22220 0.00189 0.00000 0.02125 0.02114 2.24335 A19 1.57943 -0.00021 0.00000 0.01904 0.01914 1.59857 A20 1.98654 -0.00098 0.00000 -0.01523 -0.01578 1.97076 A21 1.51972 -0.00122 0.00000 0.01843 0.01835 1.53807 A22 1.49304 -0.00022 0.00000 0.01846 0.01848 1.51152 A23 1.43565 -0.00102 0.00000 0.00947 0.00959 1.44524 A24 2.14080 0.00100 0.00000 0.01665 0.01657 2.15737 A25 0.76075 0.00228 0.00000 0.00443 0.00421 0.76496 A26 1.77755 0.00063 0.00000 0.01945 0.01949 1.79703 A27 0.76074 0.00228 0.00000 0.00444 0.00422 0.76496 A28 1.51971 -0.00122 0.00000 0.01845 0.01837 1.53808 A29 1.43572 -0.00102 0.00000 0.00942 0.00954 1.44526 A30 2.22218 0.00190 0.00000 0.02128 0.02117 2.24335 A31 1.49300 -0.00021 0.00000 0.01850 0.01852 1.51152 A32 2.14086 0.00100 0.00000 0.01661 0.01653 2.15739 A33 1.57939 -0.00021 0.00000 0.01908 0.01918 1.59857 A34 1.98657 -0.00099 0.00000 -0.01526 -0.01581 1.97076 A35 2.07709 0.00103 0.00000 -0.00598 -0.00655 2.07054 A36 2.07478 -0.00018 0.00000 -0.00964 -0.01009 2.06470 A37 2.10316 -0.00006 0.00000 -0.00406 -0.00462 2.09854 A38 2.06281 -0.00005 0.00000 -0.00565 -0.00594 2.05688 A39 2.06284 -0.00006 0.00000 -0.00568 -0.00597 2.05688 A40 1.77765 0.00063 0.00000 0.01938 0.01941 1.79706 A41 0.76076 0.00228 0.00000 0.00442 0.00420 0.76496 A42 2.22228 0.00190 0.00000 0.02120 0.02109 2.24337 A43 1.51979 -0.00122 0.00000 0.01839 0.01831 1.53810 A44 1.43561 -0.00102 0.00000 0.00946 0.00958 1.44519 A45 1.57959 -0.00021 0.00000 0.01894 0.01904 1.59863 A46 1.49295 -0.00021 0.00000 0.01852 0.01854 1.51148 A47 2.14083 0.00100 0.00000 0.01660 0.01652 2.15735 A48 2.07715 0.00102 0.00000 -0.00605 -0.00661 2.07054 A49 2.07469 -0.00018 0.00000 -0.00955 -0.01000 2.06470 A50 1.98653 -0.00099 0.00000 -0.01523 -0.01577 1.97076 D1 3.10269 0.00012 0.00000 0.00294 0.00281 3.10551 D2 0.31548 0.00068 0.00000 0.05246 0.05230 0.36778 D3 -0.62492 -0.00047 0.00000 -0.05857 -0.05832 -0.68324 D4 2.87106 0.00010 0.00000 -0.00905 -0.00883 2.86222 D5 1.19493 -0.00120 0.00000 -0.03629 -0.03633 1.15860 D6 -1.59228 -0.00063 0.00000 0.01323 0.01315 -1.57912 D7 1.17487 -0.00072 0.00000 -0.03775 -0.03778 1.13709 D8 -1.61234 -0.00015 0.00000 0.01176 0.01171 -1.60063 D9 1.61609 0.00052 0.00000 -0.02903 -0.02899 1.58711 D10 -1.17112 0.00109 0.00000 0.02048 0.02050 -1.15062 D11 -0.95941 0.00043 0.00000 0.01115 0.01139 -0.94802 D12 -3.10281 -0.00011 0.00000 -0.00287 -0.00273 -3.10555 D13 0.62469 0.00047 0.00000 0.05873 0.05848 0.68317 D14 -1.19504 0.00120 0.00000 0.03635 0.03639 -1.15865 D15 -1.17504 0.00072 0.00000 0.03783 0.03786 -1.13719 D16 -1.61616 -0.00052 0.00000 0.02907 0.02903 -1.58713 D17 -0.31562 -0.00068 0.00000 -0.05237 -0.05221 -0.36782 D18 -2.87130 -0.00009 0.00000 0.00923 0.00901 -2.86229 D19 1.59216 0.00064 0.00000 -0.01316 -0.01308 1.57908 D20 1.61216 0.00015 0.00000 -0.01167 -0.01162 1.60054 D21 1.17104 -0.00108 0.00000 -0.02043 -0.02044 1.15060 D22 0.95964 -0.00043 0.00000 -0.01128 -0.01152 0.94812 D23 -1.19493 0.00120 0.00000 0.03627 0.03631 -1.15862 D24 1.59223 0.00064 0.00000 -0.01320 -0.01313 1.57911 D25 -1.17499 0.00072 0.00000 0.03780 0.03783 -1.13716 D26 1.61217 0.00015 0.00000 -0.01166 -0.01161 1.60056 D27 -1.61604 -0.00052 0.00000 0.02899 0.02894 -1.58710 D28 1.17112 -0.00109 0.00000 -0.02048 -0.02049 1.15062 D29 -3.10264 -0.00012 0.00000 -0.00301 -0.00288 -3.10552 D30 -0.31548 -0.00068 0.00000 -0.05248 -0.05232 -0.36780 D31 0.62487 0.00047 0.00000 0.05860 0.05835 0.68322 D32 -2.87116 -0.00009 0.00000 0.00914 0.00892 -2.86224 D33 1.19486 -0.00120 0.00000 -0.03624 -0.03628 1.15858 D34 1.17473 -0.00071 0.00000 -0.03764 -0.03767 1.13706 D35 1.61602 0.00052 0.00000 -0.02899 -0.02894 1.58708 D36 3.10266 0.00012 0.00000 0.00296 0.00283 3.10549 D37 -0.62497 -0.00047 0.00000 -0.05852 -0.05828 -0.68324 D38 -1.59230 -0.00064 0.00000 0.01322 0.01315 -1.57915 D39 -1.61242 -0.00015 0.00000 0.01182 0.01176 -1.60066 D40 -1.17114 0.00109 0.00000 0.02047 0.02049 -1.15065 D41 0.31551 0.00068 0.00000 0.05242 0.05226 0.36776 D42 2.87106 0.00009 0.00000 -0.00907 -0.00885 2.86222 Item Value Threshold Converged? Maximum Force 0.012670 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.037318 0.001800 NO RMS Displacement 0.013948 0.001200 NO Predicted change in Energy=-2.359896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967952 1.217030 0.250387 2 1 0 -1.317127 2.144957 -0.199323 3 1 0 -0.828200 1.294136 1.325947 4 6 0 -1.428875 -0.000586 -0.275339 5 6 0 -0.966953 -1.217795 0.250447 6 1 0 -1.818286 -0.000770 -1.292997 7 1 0 -1.315386 -2.146040 -0.199176 8 1 0 -0.827074 -1.294713 1.326004 9 6 0 0.967931 -1.217025 -0.250422 10 1 0 1.317120 -2.144971 0.199238 11 1 0 0.828135 -1.294093 -1.325978 12 6 0 1.428879 0.000570 0.275333 13 6 0 0.966958 1.217810 -0.250393 14 1 0 1.818314 0.000715 1.292981 15 1 0 1.315378 2.146026 0.199304 16 1 0 0.827119 1.294798 -1.325950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088673 0.000000 3 H 1.087338 1.813668 0.000000 4 C 1.404075 2.149795 2.145048 0.000000 5 C 2.434825 3.410720 2.736009 1.404073 0.000000 6 H 2.141994 2.459965 3.084788 1.089618 2.141994 7 H 3.410727 4.290997 3.794490 2.149803 1.088672 8 H 2.735992 3.794483 2.588849 2.145047 1.087338 9 C 3.150092 4.065344 3.466548 2.687941 1.998661 10 H 4.065369 5.049910 4.207057 3.516262 2.465617 11 H 3.466496 4.206966 4.058950 2.805547 2.390246 12 C 2.687973 3.516282 2.805620 2.910327 2.687944 13 C 1.998664 2.465614 2.390243 2.687960 3.150083 14 H 3.213986 4.081144 2.945855 3.606088 3.213931 15 H 2.465611 2.662516 2.567093 3.516271 4.065334 16 H 2.390223 2.567070 3.126121 2.805586 3.466532 6 7 8 9 10 6 H 0.000000 7 H 2.459986 0.000000 8 H 3.084793 1.813665 0.000000 9 C 3.213914 2.465609 2.390229 0.000000 10 H 4.081070 2.662484 2.567120 1.088674 0.000000 11 H 2.945727 2.567134 3.126136 1.087338 1.813667 12 C 3.606069 3.516259 2.805528 1.404076 2.149797 13 C 3.213961 4.065366 3.466461 2.434836 3.410730 14 H 4.462302 4.081074 2.945725 2.141993 2.459967 15 H 4.081121 5.049905 4.206927 3.410731 4.290998 16 H 2.945802 4.207055 4.058913 2.736028 3.794511 11 12 13 14 15 11 H 0.000000 12 C 2.145051 0.000000 13 C 2.736021 1.404077 0.000000 14 H 3.084790 1.089618 2.141993 0.000000 15 H 3.794511 2.149801 1.088673 2.459966 0.000000 16 H 2.588891 2.145052 1.087338 3.084788 1.813666 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 0.966208 1.217340 -0.255550 2 1 0 1.317478 2.145381 0.192287 3 1 0 0.820695 1.294393 -1.330349 4 6 0 1.430322 -0.000125 0.267715 5 6 0 0.965994 -1.217486 -0.255594 6 1 0 1.825156 -0.000177 1.283281 7 1 0 1.317121 -2.145615 0.192169 8 1 0 0.820404 -1.294455 -1.330388 9 6 0 -0.966190 -1.217338 0.255590 10 1 0 -1.317473 -2.145399 -0.192196 11 1 0 -0.820633 -1.294353 1.330386 12 6 0 -1.430329 0.000105 -0.267703 13 6 0 -0.966003 1.217498 0.255545 14 1 0 -1.825187 0.000118 -1.283260 15 1 0 -1.317117 2.145599 -0.192291 16 1 0 -0.820453 1.294538 1.330340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166571 4.0178535 2.4438584 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1902159481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885358 A.U. after 11 cycles Convg = 0.4132D-08 -V/T = 2.0101 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 0.001446418 0.000242061 -0.000847218 2 1 -0.000336141 0.000417338 -0.000116529 3 1 -0.000147006 0.000069909 0.000496138 4 6 -0.001921709 0.000000153 0.001130321 5 6 0.001447932 -0.000241734 -0.000846848 6 1 0.000225947 -0.000000256 -0.000634585 7 1 -0.000336390 -0.000417851 -0.000117971 8 1 -0.000148554 -0.000069964 0.000496464 9 6 -0.001445169 -0.000241957 0.000847273 10 1 0.000336138 -0.000417020 0.000116906 11 1 0.000147035 -0.000069808 -0.000496024 12 6 0.001920365 0.000002769 -0.001129320 13 6 -0.001446891 0.000239619 0.000845766 14 1 -0.000226563 -0.000000344 0.000634873 15 1 0.000336813 0.000417284 0.000116898 16 1 0.000147775 0.000069799 -0.000496146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921709 RMS 0.000716027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000818856 RMS 0.000227192 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02004 0.02193 0.02229 0.02261 0.02434 Eigenvalues --- 0.04110 0.05686 0.06674 0.07341 0.07737 Eigenvalues --- 0.08714 0.08819 0.09130 0.09294 0.11263 Eigenvalues --- 0.11484 0.11977 0.13898 0.28115 0.28271 Eigenvalues --- 0.30285 0.30960 0.31403 0.32048 0.32923 Eigenvalues --- 0.35664 0.37415 0.37709 0.38027 0.42271 Eigenvalues --- 0.49324 0.51686 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R16 R14 1 0.36173 -0.36173 0.22705 -0.22705 -0.22705 R5 R8 R17 R15 R6 1 0.22705 0.13777 -0.13776 -0.13776 0.13776 RFO step: Lambda0=1.933658095D-12 Lambda=-1.64187519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520643 RMS(Int)= 0.00008334 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00005526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R2 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R3 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R4 3.77693 -0.00031 0.00000 -0.04746 -0.04747 3.72946 R5 4.65933 0.00011 0.00000 -0.03008 -0.03008 4.62925 R6 4.51687 0.00002 0.00000 -0.02468 -0.02467 4.49220 R7 4.65934 0.00011 0.00000 -0.03009 -0.03009 4.62925 R8 4.51691 0.00002 0.00000 -0.02472 -0.02471 4.49220 R9 2.65331 0.00082 0.00000 0.00530 0.00530 2.65862 R10 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R11 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R12 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R13 3.77692 -0.00031 0.00000 -0.04746 -0.04747 3.72945 R14 4.65934 0.00011 0.00000 -0.03009 -0.03009 4.62925 R15 4.51691 0.00002 0.00000 -0.02472 -0.02471 4.49220 R16 4.65933 0.00011 0.00000 -0.03008 -0.03007 4.62925 R17 4.51688 0.00002 0.00000 -0.02469 -0.02468 4.49220 R18 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R19 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R21 2.65332 0.00082 0.00000 0.00529 0.00529 2.65862 R22 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R23 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R24 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 A1 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A2 2.07054 0.00002 0.00000 -0.00545 -0.00555 2.06499 A3 1.53811 0.00002 0.00000 0.00580 0.00579 1.54390 A4 1.51148 0.00004 0.00000 0.00328 0.00328 1.51476 A5 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A6 1.44522 0.00000 0.00000 0.00577 0.00577 1.45099 A7 2.15738 0.00013 0.00000 0.01177 0.01177 2.16914 A8 1.79705 0.00009 0.00000 0.00979 0.00981 1.80686 A9 2.24336 0.00016 0.00000 0.01262 0.01264 2.25600 A10 1.59862 0.00006 0.00000 0.00982 0.00986 1.60848 A11 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A12 2.09853 0.00002 0.00000 -0.00405 -0.00422 2.09431 A13 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A14 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A15 2.07055 0.00002 0.00000 -0.00547 -0.00557 2.06499 A16 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A17 1.79703 0.00009 0.00000 0.00980 0.00982 1.80686 A18 2.24335 0.00016 0.00000 0.01263 0.01265 2.25600 A19 1.59857 0.00006 0.00000 0.00985 0.00989 1.60846 A20 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A21 1.53807 0.00002 0.00000 0.00583 0.00582 1.54390 A22 1.51152 0.00004 0.00000 0.00324 0.00324 1.51476 A23 1.44524 0.00000 0.00000 0.00576 0.00576 1.45100 A24 2.15737 0.00013 0.00000 0.01179 0.01178 2.16915 A25 0.76496 0.00013 0.00000 0.00413 0.00411 0.76907 A26 1.79703 0.00009 0.00000 0.00981 0.00982 1.80686 A27 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A28 1.53808 0.00002 0.00000 0.00582 0.00582 1.54389 A29 1.44526 0.00000 0.00000 0.00574 0.00574 1.45100 A30 2.24335 0.00016 0.00000 0.01263 0.01265 2.25600 A31 1.51152 0.00004 0.00000 0.00324 0.00324 1.51476 A32 2.15739 0.00013 0.00000 0.01176 0.01176 2.16915 A33 1.59857 0.00006 0.00000 0.00986 0.00990 1.60846 A34 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A35 2.07054 0.00002 0.00000 -0.00546 -0.00555 2.06499 A36 2.06470 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A37 2.09854 0.00002 0.00000 -0.00406 -0.00423 2.09431 A38 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A39 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A40 1.79706 0.00009 0.00000 0.00978 0.00980 1.80686 A41 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A42 2.24337 0.00016 0.00000 0.01261 0.01263 2.25600 A43 1.53810 0.00002 0.00000 0.00580 0.00580 1.54390 A44 1.44519 0.00000 0.00000 0.00579 0.00580 1.45099 A45 1.59863 0.00006 0.00000 0.00980 0.00984 1.60847 A46 1.51148 0.00004 0.00000 0.00328 0.00327 1.51476 A47 2.15735 0.00013 0.00000 0.01180 0.01179 2.16914 A48 2.07054 0.00002 0.00000 -0.00546 -0.00556 2.06499 A49 2.06470 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A50 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 D1 3.10551 -0.00001 0.00000 -0.00486 -0.00488 3.10063 D2 0.36778 0.00022 0.00000 0.02320 0.02316 0.39094 D3 -0.68324 -0.00025 0.00000 -0.03330 -0.03324 -0.71648 D4 2.86222 -0.00003 0.00000 -0.00524 -0.00521 2.85701 D5 1.15860 -0.00018 0.00000 -0.01753 -0.01751 1.14109 D6 -1.57912 0.00004 0.00000 0.01052 0.01053 -1.56860 D7 1.13709 -0.00019 0.00000 -0.01974 -0.01976 1.11734 D8 -1.60063 0.00003 0.00000 0.00831 0.00828 -1.59235 D9 1.58711 -0.00008 0.00000 -0.01395 -0.01390 1.57321 D10 -1.15062 0.00014 0.00000 0.01411 0.01413 -1.13648 D11 -0.94802 0.00010 0.00000 0.00421 0.00423 -0.94379 D12 -3.10555 0.00001 0.00000 0.00489 0.00491 -3.10064 D13 0.68317 0.00025 0.00000 0.03336 0.03330 0.71647 D14 -1.15865 0.00018 0.00000 0.01757 0.01755 -1.14110 D15 -1.13719 0.00019 0.00000 0.01982 0.01983 -1.11735 D16 -1.58713 0.00008 0.00000 0.01396 0.01392 -1.57321 D17 -0.36782 -0.00022 0.00000 -0.02317 -0.02312 -0.39095 D18 -2.86229 0.00003 0.00000 0.00530 0.00527 -2.85702 D19 1.57908 -0.00004 0.00000 -0.01048 -0.01049 1.56859 D20 1.60054 -0.00003 0.00000 -0.00824 -0.00820 1.59234 D21 1.15060 -0.00014 0.00000 -0.01409 -0.01412 1.13648 D22 0.94812 -0.00010 0.00000 -0.00429 -0.00431 0.94381 D23 -1.15862 0.00018 0.00000 0.01755 0.01752 -1.14110 D24 1.57911 -0.00004 0.00000 -0.01051 -0.01051 1.56860 D25 -1.13716 0.00019 0.00000 0.01980 0.01981 -1.11735 D26 1.60056 -0.00003 0.00000 -0.00825 -0.00822 1.59234 D27 -1.58710 0.00008 0.00000 0.01394 0.01389 -1.57321 D28 1.15062 -0.00014 0.00000 -0.01411 -0.01414 1.13649 D29 -3.10552 0.00001 0.00000 0.00487 0.00489 -3.10063 D30 -0.36780 -0.00022 0.00000 -0.02319 -0.02314 -0.39094 D31 0.68322 0.00025 0.00000 0.03331 0.03326 0.71648 D32 -2.86224 0.00003 0.00000 0.00526 0.00522 -2.85702 D33 1.15858 -0.00018 0.00000 -0.01751 -0.01749 1.14109 D34 1.13706 -0.00019 0.00000 -0.01972 -0.01973 1.11733 D35 1.58708 -0.00008 0.00000 -0.01392 -0.01388 1.57320 D36 3.10549 -0.00001 0.00000 -0.00484 -0.00486 3.10063 D37 -0.68324 -0.00025 0.00000 -0.03330 -0.03324 -0.71648 D38 -1.57915 0.00004 0.00000 0.01054 0.01054 -1.56861 D39 -1.60066 0.00003 0.00000 0.00834 0.00830 -1.59236 D40 -1.15065 0.00014 0.00000 0.01413 0.01415 -1.13649 D41 0.36776 0.00022 0.00000 0.02321 0.02317 0.39093 D42 2.86222 -0.00003 0.00000 -0.00524 -0.00521 2.85701 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023118 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-8.419143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955718 1.217979 0.247515 2 1 0 -1.312688 2.144854 -0.201082 3 1 0 -0.825963 1.298443 1.325279 4 6 0 -1.429714 -0.000582 -0.271859 5 6 0 -0.954729 -1.218744 0.247542 6 1 0 -1.814389 -0.000749 -1.292374 7 1 0 -1.310949 -2.145921 -0.201027 8 1 0 -0.824901 -1.299075 1.325308 9 6 0 0.955712 -1.217973 -0.247514 10 1 0 1.312684 -2.144851 0.201074 11 1 0 0.825949 -1.298431 -1.325278 12 6 0 1.429712 0.000584 0.271864 13 6 0 0.954728 1.218752 -0.247526 14 1 0 1.814392 0.000744 1.292377 15 1 0 1.310947 2.145923 0.201057 16 1 0 0.824907 1.299097 -1.325291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088525 1.811930 0.000000 4 C 1.406879 2.149790 2.145420 0.000000 5 C 2.436723 3.412212 2.741227 1.406879 0.000000 6 H 2.143331 2.458909 3.084962 1.090608 2.143331 7 H 3.412213 4.290775 3.798481 2.149791 1.089846 8 H 2.741225 3.798480 2.597518 2.145419 1.088525 9 C 3.135679 4.056649 3.461271 2.678226 1.973542 10 H 4.056653 5.045382 4.206414 3.513161 2.449693 11 H 3.461262 4.206399 4.061775 2.807512 2.377168 12 C 2.678231 3.513165 2.807524 2.910661 2.678229 13 C 1.973543 2.449693 2.377168 2.678233 3.135683 14 H 3.201080 4.075077 2.942207 3.601536 3.201072 15 H 2.449696 2.654275 2.559000 3.513168 4.056653 16 H 2.377167 2.558997 3.122642 2.807526 3.461276 6 7 8 9 10 6 H 0.000000 7 H 2.458912 0.000000 8 H 3.084962 1.811929 0.000000 9 C 3.201066 2.449695 2.377169 0.000000 10 H 4.075064 2.654268 2.559005 1.089846 0.000000 11 H 2.942184 2.559007 3.122645 1.088525 1.811929 12 C 3.601532 3.513165 2.807515 1.406880 2.149791 13 C 3.201078 4.056659 3.461263 2.436725 3.412214 14 H 4.455221 4.075069 2.942191 2.143331 2.458909 15 H 4.075078 5.045387 4.206400 3.412214 4.290774 16 H 2.942205 4.206424 4.061778 2.741232 3.798486 11 12 13 14 15 11 H 0.000000 12 C 2.145421 0.000000 13 C 2.741231 1.406879 0.000000 14 H 3.084962 1.090608 2.143331 0.000000 15 H 3.798486 2.149790 1.089845 2.458908 0.000000 16 H 2.597528 2.145420 1.088525 3.084961 1.811929 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 0.953363 1.218401 -0.254402 2 1 0 1.313144 2.145439 0.191604 3 1 0 0.815804 1.298797 -1.331203 4 6 0 1.431636 0.000057 0.261546 5 6 0 0.953462 -1.218322 -0.254410 6 1 0 1.823660 0.000070 1.279261 7 1 0 1.313322 -2.145336 0.191584 8 1 0 0.815902 -1.298721 -1.331211 9 6 0 -0.953360 -1.218401 0.254410 10 1 0 -1.313142 -2.145442 -0.191588 11 1 0 -0.815793 -1.298792 1.331210 12 6 0 -1.431636 -0.000060 -0.261544 13 6 0 -0.953465 1.218325 0.254401 14 1 0 -1.823666 -0.000081 -1.279256 15 1 0 -1.313323 2.145332 -0.191607 16 1 0 -0.815911 1.298737 1.331201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152699 4.0592762 2.4558521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5233065000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980277 A.U. after 9 cycles Convg = 0.9256D-08 -V/T = 2.0102 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 0.000211742 0.000179873 -0.000076931 2 1 0.000012749 -0.000023179 0.000017738 3 1 -0.000016191 0.000008031 -0.000023294 4 6 -0.000263200 0.000000515 0.000010191 5 6 0.000212465 -0.000180131 -0.000077046 6 1 0.000079657 -0.000000042 0.000041813 7 1 0.000012881 0.000023321 0.000017565 8 1 -0.000016277 -0.000008033 -0.000023247 9 6 -0.000211908 -0.000179975 0.000077062 10 1 -0.000012715 0.000023338 -0.000017702 11 1 0.000016235 -0.000007957 0.000023289 12 6 0.000263447 -0.000000210 -0.000009882 13 6 -0.000212513 0.000179673 0.000076498 14 1 -0.000079798 -0.000000068 -0.000041726 15 1 -0.000012734 -0.000023153 -0.000017601 16 1 0.000016160 0.000007997 0.000023272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263447 RMS 0.000101631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163885 RMS 0.000036022 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01950 Eigenvalues --- 0.02003 0.02192 0.02228 0.02260 0.02433 Eigenvalues --- 0.04110 0.05683 0.06669 0.07334 0.07730 Eigenvalues --- 0.08704 0.08813 0.09124 0.09288 0.11254 Eigenvalues --- 0.11454 0.11947 0.13884 0.28111 0.28267 Eigenvalues --- 0.30282 0.30962 0.31397 0.32043 0.32918 Eigenvalues --- 0.35655 0.37406 0.37708 0.38024 0.42267 Eigenvalues --- 0.49323 0.51600 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R7 1 -0.36237 0.36236 -0.22694 -0.22694 0.22694 R5 R8 R17 R15 R6 1 0.22693 0.13812 -0.13811 -0.13811 0.13811 RFO step: Lambda0=3.231026557D-13 Lambda=-5.67872801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139759 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R2 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 3.72946 -0.00004 0.00000 -0.01140 -0.01140 3.71805 R5 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R6 4.49220 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R7 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R8 4.49220 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R9 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R10 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72945 -0.00004 0.00000 -0.01140 -0.01140 3.71805 R14 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R15 4.49220 -0.00002 0.00000 -0.00682 -0.00681 4.48538 R16 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R17 4.49220 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R22 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A2 2.06499 0.00001 0.00000 -0.00107 -0.00107 2.06391 A3 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A4 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A5 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A6 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A7 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A8 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A9 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A10 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A11 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A12 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A13 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A15 2.06499 0.00001 0.00000 -0.00107 -0.00108 2.06391 A16 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A17 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A18 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A19 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A20 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A21 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A22 1.51476 0.00000 0.00000 0.00015 0.00015 1.51492 A23 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A24 2.16915 0.00001 0.00000 0.00246 0.00246 2.17160 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A26 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A27 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A28 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A29 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A30 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A31 1.51476 0.00000 0.00000 0.00015 0.00015 1.51492 A32 2.16915 0.00001 0.00000 0.00246 0.00246 2.17160 A33 1.60846 0.00001 0.00000 0.00197 0.00198 1.61044 A34 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A35 2.06499 0.00001 0.00000 -0.00107 -0.00107 2.06391 A36 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A37 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A38 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A40 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A41 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A42 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A43 1.54390 0.00001 0.00000 0.00085 0.00084 1.54475 A44 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A45 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A46 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A48 2.06499 0.00001 0.00000 -0.00107 -0.00107 2.06391 A49 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A50 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 D1 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D2 0.39094 0.00003 0.00000 0.00390 0.00390 0.39484 D3 -0.71648 -0.00003 0.00000 -0.00663 -0.00663 -0.72311 D4 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D5 1.14109 -0.00001 0.00000 -0.00346 -0.00346 1.13764 D6 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D7 1.11734 -0.00003 0.00000 -0.00403 -0.00403 1.11331 D8 -1.59235 0.00000 0.00000 0.00122 0.00122 -1.59114 D9 1.57321 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D10 -1.13648 0.00002 0.00000 0.00268 0.00268 -1.13381 D11 -0.94379 0.00004 0.00000 0.00094 0.00094 -0.94285 D12 -3.10064 0.00000 0.00000 0.00135 0.00135 -3.09928 D13 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D14 -1.14110 0.00001 0.00000 0.00347 0.00346 -1.13764 D15 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11331 D16 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D17 -0.39095 -0.00003 0.00000 -0.00390 -0.00389 -0.39484 D18 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D19 1.56859 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D20 1.59234 0.00000 0.00000 -0.00120 -0.00120 1.59114 D21 1.13648 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D22 0.94381 -0.00004 0.00000 -0.00096 -0.00096 0.94285 D23 -1.14110 0.00001 0.00000 0.00346 0.00346 -1.13764 D24 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D25 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11330 D26 1.59234 0.00000 0.00000 -0.00121 -0.00120 1.59114 D27 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D28 1.13649 -0.00002 0.00000 -0.00268 -0.00268 1.13381 D29 -3.10063 0.00000 0.00000 0.00135 0.00135 -3.09928 D30 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D31 0.71648 0.00003 0.00000 0.00663 0.00663 0.72311 D32 -2.85702 0.00000 0.00000 0.00138 0.00138 -2.85563 D33 1.14109 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D34 1.11733 -0.00003 0.00000 -0.00403 -0.00403 1.11330 D35 1.57320 -0.00001 0.00000 -0.00257 -0.00256 1.57064 D36 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09928 D37 -0.71648 -0.00003 0.00000 -0.00663 -0.00663 -0.72311 D38 -1.56861 0.00001 0.00000 0.00180 0.00180 -1.56681 D39 -1.59236 0.00000 0.00000 0.00123 0.00122 -1.59114 D40 -1.13649 0.00002 0.00000 0.00269 0.00269 -1.13380 D41 0.39093 0.00003 0.00000 0.00391 0.00391 0.39484 D42 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005570 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.839309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952772 1.218243 0.246858 2 1 0 -1.310965 2.144728 -0.201659 3 1 0 -0.825008 1.299566 1.324858 4 6 0 -1.429350 -0.000579 -0.271201 5 6 0 -0.951783 -1.219005 0.246878 6 1 0 -1.813278 -0.000743 -1.291924 7 1 0 -1.309225 -2.145788 -0.201623 8 1 0 -0.823954 -1.300207 1.324880 9 6 0 0.952770 -1.218237 -0.246850 10 1 0 1.310963 -2.144722 0.201667 11 1 0 0.825005 -1.299561 -1.324851 12 6 0 1.429349 0.000585 0.271208 13 6 0 0.951781 1.219012 -0.246870 14 1 0 1.813276 0.000749 1.291932 15 1 0 1.309223 2.145794 0.201632 16 1 0 0.823952 1.300214 -1.324872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 C 2.437249 3.412462 2.742502 1.407494 0.000000 6 H 2.143419 2.458463 3.084645 1.090539 2.143420 7 H 3.412462 4.290516 3.799352 2.149696 1.089882 8 H 2.742501 3.799352 2.599773 2.145463 1.088587 9 C 3.132296 4.054143 3.459783 2.675403 1.967509 10 H 4.054143 5.043466 4.205597 3.511448 2.445202 11 H 3.459783 4.205597 4.061891 2.807071 2.373562 12 C 2.675404 3.511449 2.807072 2.909703 2.675403 13 C 1.967509 2.445202 2.373562 2.675403 3.132295 14 H 3.197733 4.072879 2.940842 3.599724 3.197732 15 H 2.445203 2.651043 2.555910 3.511449 4.054142 16 H 2.373563 2.555911 3.120919 2.807072 3.459783 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197732 2.445203 2.373563 0.000000 10 H 4.072879 2.651043 2.555911 1.089882 0.000000 11 H 2.940841 2.555910 3.120919 1.088587 1.811273 12 C 3.599724 3.511449 2.807072 1.407494 2.149696 13 C 3.197732 4.054142 3.459782 2.437249 3.412463 14 H 4.452887 4.072879 2.940842 2.143420 2.458463 15 H 4.072878 5.043467 4.205597 3.412462 4.290516 16 H 2.940842 4.205598 4.061891 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145464 0.000000 13 C 2.742503 1.407494 0.000000 14 H 3.084645 1.090539 2.143420 0.000000 15 H 3.799353 2.149696 1.089882 2.458463 0.000000 16 H 2.599774 2.145463 1.088587 3.084644 1.811272 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 0.950351 1.218619 -0.254202 2 1 0 1.311622 2.145251 0.191534 3 1 0 0.814243 1.299883 -1.331185 4 6 0 1.431399 -0.000008 0.260172 5 6 0 0.950337 -1.218630 -0.254202 6 1 0 1.823188 -0.000010 1.277903 7 1 0 1.311599 -2.145265 0.191534 8 1 0 0.814229 -1.299891 -1.331185 9 6 0 -0.950351 -1.218619 0.254202 10 1 0 -1.311622 -2.145251 -0.191535 11 1 0 -0.814243 -1.299883 1.331185 12 6 0 -1.431399 0.000008 -0.260171 13 6 0 -0.950337 1.218630 0.254202 14 1 0 -1.823189 0.000010 -1.277903 15 1 0 -1.311599 2.145265 -0.191534 16 1 0 -0.814229 1.299891 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148388 4.0709632 2.4592892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289805965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758225. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 8 cycles Convg = 0.7077D-08 -V/T = 2.0102 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 0.000000844 0.000029463 0.000011627 2 1 0.000001092 -0.000005075 -0.000000367 3 1 -0.000004413 -0.000000065 -0.000003738 4 6 -0.000012556 -0.000000026 -0.000037543 5 6 0.000000506 -0.000029336 0.000011707 6 1 0.000004324 -0.000000040 0.000008139 7 1 0.000001175 0.000005072 -0.000000403 8 1 -0.000004293 0.000000027 -0.000003781 9 6 -0.000000701 -0.000029351 -0.000011556 10 1 -0.000001104 0.000005079 0.000000348 11 1 0.000004392 0.000000059 0.000003714 12 6 0.000012383 0.000000102 0.000037541 13 6 -0.000000395 0.000029149 -0.000011688 14 1 -0.000004343 0.000000024 -0.000008187 15 1 -0.000001183 -0.000005066 0.000000392 16 1 0.000004272 -0.000000018 0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037543 RMS 0.000012521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027141 RMS 0.000005412 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01412 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02191 0.02228 0.02260 0.02431 Eigenvalues --- 0.04109 0.05681 0.06668 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09123 0.09287 0.11252 Eigenvalues --- 0.11448 0.11940 0.13881 0.28109 0.28266 Eigenvalues --- 0.30281 0.30957 0.31395 0.32042 0.32917 Eigenvalues --- 0.35652 0.37404 0.37708 0.38019 0.42266 Eigenvalues --- 0.49323 0.51615 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R7 1 -0.36248 0.36247 -0.22690 -0.22690 0.22690 R5 R8 R17 R15 R6 1 0.22689 0.13819 -0.13819 -0.13819 0.13818 RFO step: Lambda0=1.092875790D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A7 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D3 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D7 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D13 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D18 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D25 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D37 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D41 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D42 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.901684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5074 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7983 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.1889 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4132 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2714 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.951 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4132 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4237 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5074 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.1889 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4132 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7983 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4236 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2714 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.951 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6353 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4133 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.189 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5758 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.431 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6157 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1818 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7877 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1655 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.991 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9622 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5759 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.4311 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7877 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.991 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6227 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7714 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1655 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1817 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7877 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1655 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.9909 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9622 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.5758 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4311 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6157 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7877 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.991 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5759 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.4312 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7714 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1655 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9622 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6227 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952772 1.218243 0.246858 2 1 0 -1.310965 2.144728 -0.201659 3 1 0 -0.825008 1.299566 1.324858 4 6 0 -1.429350 -0.000579 -0.271201 5 6 0 -0.951783 -1.219005 0.246878 6 1 0 -1.813278 -0.000743 -1.291924 7 1 0 -1.309225 -2.145788 -0.201623 8 1 0 -0.823954 -1.300207 1.324880 9 6 0 0.952770 -1.218237 -0.246850 10 1 0 1.310963 -2.144722 0.201667 11 1 0 0.825005 -1.299561 -1.324851 12 6 0 1.429349 0.000585 0.271208 13 6 0 0.951781 1.219012 -0.246870 14 1 0 1.813276 0.000749 1.291932 15 1 0 1.309223 2.145794 0.201632 16 1 0 0.823952 1.300214 -1.324872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 C 2.437249 3.412462 2.742502 1.407494 0.000000 6 H 2.143419 2.458463 3.084645 1.090539 2.143420 7 H 3.412462 4.290516 3.799352 2.149696 1.089882 8 H 2.742501 3.799352 2.599773 2.145463 1.088587 9 C 3.132296 4.054143 3.459783 2.675403 1.967509 10 H 4.054143 5.043466 4.205597 3.511448 2.445202 11 H 3.459783 4.205597 4.061891 2.807071 2.373562 12 C 2.675404 3.511449 2.807072 2.909703 2.675403 13 C 1.967509 2.445202 2.373562 2.675403 3.132295 14 H 3.197733 4.072879 2.940842 3.599724 3.197732 15 H 2.445203 2.651043 2.555910 3.511449 4.054142 16 H 2.373563 2.555911 3.120919 2.807072 3.459783 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197732 2.445203 2.373563 0.000000 10 H 4.072879 2.651043 2.555911 1.089882 0.000000 11 H 2.940841 2.555910 3.120919 1.088587 1.811273 12 C 3.599724 3.511449 2.807072 1.407494 2.149696 13 C 3.197732 4.054142 3.459782 2.437249 3.412463 14 H 4.452887 4.072879 2.940842 2.143420 2.458463 15 H 4.072878 5.043467 4.205597 3.412462 4.290516 16 H 2.940842 4.205598 4.061891 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145464 0.000000 13 C 2.742503 1.407494 0.000000 14 H 3.084645 1.090539 2.143420 0.000000 15 H 3.799353 2.149696 1.089882 2.458463 0.000000 16 H 2.599774 2.145463 1.088587 3.084644 1.811272 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 0.950351 1.218619 -0.254202 2 1 0 1.311622 2.145251 0.191534 3 1 0 0.814243 1.299883 -1.331185 4 6 0 1.431399 -0.000008 0.260172 5 6 0 0.950337 -1.218630 -0.254202 6 1 0 1.823188 -0.000010 1.277903 7 1 0 1.311599 -2.145265 0.191534 8 1 0 0.814229 -1.299891 -1.331185 9 6 0 -0.950351 -1.218619 0.254202 10 1 0 -1.311622 -2.145251 -0.191535 11 1 0 -0.814243 -1.299883 1.331185 12 6 0 -1.431399 0.000008 -0.260171 13 6 0 -0.950337 1.218630 0.254202 14 1 0 -1.823189 0.000010 -1.277903 15 1 0 -1.311599 2.145265 -0.191534 16 1 0 -0.814229 1.299891 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148388 4.0709632 2.4592892 ********************************************************************** 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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552864 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552864 -0.028095 -0.033089 4.831600 0.552864 0.377857 5 C -0.047611 0.005478 -0.008052 0.552864 5.092115 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616933 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040064 0.148789 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009394 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.040064 -0.000547 13 C 0.148789 -0.009394 -0.023418 -0.040064 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009394 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040064 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148789 -0.009394 -0.023418 -0.040064 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009394 -0.000789 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009394 -0.023418 5.092115 0.359563 0.375396 0.552864 10 H -0.000789 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552864 -0.028095 -0.033089 4.831600 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552864 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148789 -0.001121 -0.009394 -0.023418 2 H -0.009394 -0.000048 -0.000789 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040064 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552864 0.377857 -0.028095 -0.033089 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330028 10 H 0.144637 11 H 0.150902 12 C -0.045887 13 C -0.330029 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 5 C -0.034490 9 C -0.034490 12 C 0.068980 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0107 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= 0.0003 XXXZ= 10.2051 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289805965D+02 E-N=-1.003393156052D+03 KE= 2.321957740437D+02 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\10-Mar-2013 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=con nectivity\\Cope chair TS second optimisation\\0,1\C,-0.9527724336,1.21 82432371,0.2468582756\H,-1.3109651107,2.1447277954,-0.2016590781\H,-0. 8250076394,1.2995664391,1.3248584839\C,-1.4293504553,-0.0005788535,-0. 2712008966\C,-0.9517831985,-1.2190054027,0.246878057\H,-1.8132777232,- 0.0007425086,-1.2919240382\H,-1.3092252772,-2.1457875085,-0.2016234631 \H,-0.8239538755,-1.3002066206,1.3248798723\C,0.9527698866,-1.21823717 83,-0.2468503826\H,1.3109627005,-2.1447216206,0.2016671893\H,0.8250050 658,-1.2995605977,-1.3248505314\C,1.429348565,0.000584998,0.2712084786 \C,0.9517807065,1.2190118966,-0.2468698973\H,1.8132761601,0.0007486531 ,1.2919315892\H,1.3092229599,2.1457937231,0.2016320737\H,0.8239516692, 1.3002135483,-1.3248717323\\Version=EM64L-G09RevC.01\State=1-A\HF=-234 .556983\RMSD=7.077e-09\RMSF=1.252e-05\Dipole=-0.0000008,0.,0.\Quadrupo le=-3.2152694,1.9223157,1.2929537,-0.0020739,1.2073741,0.0004846\PG=C0 1 [X(C6H10)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 9 minutes 3.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 14:07:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------------------------- Cope chair TS second optimisation --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9527724336,1.2182432371,0.2468582756 H,0,-1.3109651107,2.1447277954,-0.2016590781 H,0,-0.8250076394,1.2995664391,1.3248584839 C,0,-1.4293504553,-0.0005788535,-0.2712008966 C,0,-0.9517831985,-1.2190054027,0.246878057 H,0,-1.8132777232,-0.0007425086,-1.2919240382 H,0,-1.3092252772,-2.1457875085,-0.2016234631 H,0,-0.8239538755,-1.3002066206,1.3248798723 C,0,0.9527698866,-1.2182371783,-0.2468503826 H,0,1.3109627005,-2.1447216206,0.2016671893 H,0,0.8250050658,-1.2995605977,-1.3248505314 C,0,1.429348565,0.000584998,0.2712084786 C,0,0.9517807065,1.2190118966,-0.2468698973 H,0,1.8132761601,0.0007486531,1.2919315892 H,0,1.3092229599,2.1457937231,0.2016320737 H,0,0.8239516692,1.3002135483,-1.3248717323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.5074 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 86.7983 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 83.1889 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 124.4236 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 103.6352 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 129.4132 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 92.2714 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 119.951 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 117.9644 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 129.4132 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 92.2714 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 88.5075 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 86.7983 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 83.189 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 124.4237 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 44.1261 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 88.5074 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 83.1889 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 129.4132 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 86.7983 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 124.4236 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 92.2714 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 119.951 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 129.4133 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 88.5075 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 83.189 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 92.2715 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 86.7983 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 124.4237 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 117.9644 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5758 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6226 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.431 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6157 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 65.1818 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -89.7715 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 63.7877 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -91.1655 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 89.991 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -64.9622 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.0215 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.5759 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 41.4311 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -65.1818 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -63.7877 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -89.991 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -22.6227 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -163.6157 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 89.7714 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 91.1655 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 64.9622 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -65.1817 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 89.7715 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -63.7877 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 91.1655 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -89.9909 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 64.9622 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.5758 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -22.6226 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 41.4311 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -163.6157 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 63.7877 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 89.991 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.5759 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -41.4312 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -89.7714 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -91.1655 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -64.9622 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 22.6227 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 163.6156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.952772 1.218243 0.246858 2 1 0 -1.310965 2.144728 -0.201659 3 1 0 -0.825008 1.299566 1.324858 4 6 0 -1.429350 -0.000579 -0.271201 5 6 0 -0.951783 -1.219005 0.246878 6 1 0 -1.813278 -0.000743 -1.291924 7 1 0 -1.309225 -2.145788 -0.201623 8 1 0 -0.823954 -1.300207 1.324880 9 6 0 0.952770 -1.218237 -0.246850 10 1 0 1.310963 -2.144722 0.201667 11 1 0 0.825005 -1.299561 -1.324851 12 6 0 1.429349 0.000585 0.271208 13 6 0 0.951781 1.219012 -0.246870 14 1 0 1.813276 0.000749 1.291932 15 1 0 1.309223 2.145794 0.201632 16 1 0 0.823952 1.300214 -1.324872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 C 2.437249 3.412462 2.742502 1.407494 0.000000 6 H 2.143419 2.458463 3.084645 1.090539 2.143420 7 H 3.412462 4.290516 3.799352 2.149696 1.089882 8 H 2.742501 3.799352 2.599773 2.145463 1.088587 9 C 3.132296 4.054143 3.459783 2.675403 1.967509 10 H 4.054143 5.043466 4.205597 3.511448 2.445202 11 H 3.459783 4.205597 4.061891 2.807071 2.373562 12 C 2.675404 3.511449 2.807072 2.909703 2.675403 13 C 1.967509 2.445202 2.373562 2.675403 3.132295 14 H 3.197733 4.072879 2.940842 3.599724 3.197732 15 H 2.445203 2.651043 2.555910 3.511449 4.054142 16 H 2.373563 2.555911 3.120919 2.807072 3.459783 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197732 2.445203 2.373563 0.000000 10 H 4.072879 2.651043 2.555911 1.089882 0.000000 11 H 2.940841 2.555910 3.120919 1.088587 1.811273 12 C 3.599724 3.511449 2.807072 1.407494 2.149696 13 C 3.197732 4.054142 3.459782 2.437249 3.412463 14 H 4.452887 4.072879 2.940842 2.143420 2.458463 15 H 4.072878 5.043467 4.205597 3.412462 4.290516 16 H 2.940842 4.205598 4.061891 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145464 0.000000 13 C 2.742503 1.407494 0.000000 14 H 3.084645 1.090539 2.143420 0.000000 15 H 3.799353 2.149696 1.089882 2.458463 0.000000 16 H 2.599774 2.145463 1.088587 3.084644 1.811272 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 0.950351 1.218619 -0.254202 2 1 0 1.311622 2.145251 0.191534 3 1 0 0.814243 1.299883 -1.331185 4 6 0 1.431399 -0.000008 0.260172 5 6 0 0.950337 -1.218630 -0.254202 6 1 0 1.823188 -0.000010 1.277903 7 1 0 1.311599 -2.145265 0.191534 8 1 0 0.814229 -1.299891 -1.331185 9 6 0 -0.950351 -1.218619 0.254202 10 1 0 -1.311622 -2.145251 -0.191535 11 1 0 -0.814243 -1.299883 1.331185 12 6 0 -1.431399 0.000008 -0.260171 13 6 0 -0.950337 1.218630 0.254202 14 1 0 -1.823189 0.000010 -1.277903 15 1 0 -1.311599 2.145265 -0.191534 16 1 0 -0.814229 1.299891 1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148388 4.0709632 2.4592892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289805965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758225. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.1214D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.05D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552864 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552864 -0.028095 -0.033089 4.831600 0.552864 0.377857 5 C -0.047611 0.005478 -0.008052 0.552864 5.092115 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616933 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040064 0.148789 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009394 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.040064 -0.000547 13 C 0.148789 -0.009394 -0.023418 -0.040064 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009394 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040064 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148789 -0.009394 -0.023418 -0.040064 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009394 -0.000789 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009394 -0.023418 5.092115 0.359563 0.375396 0.552864 10 H -0.000789 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552864 -0.028095 -0.033089 4.831600 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552864 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148789 -0.001121 -0.009394 -0.023418 2 H -0.009394 -0.000048 -0.000789 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040064 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552864 0.377857 -0.028095 -0.033089 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330028 10 H 0.144637 11 H 0.150902 12 C -0.045886 13 C -0.330029 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 5 C -0.034490 9 C -0.034490 12 C 0.068980 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126315 2 H -0.001759 3 H -0.029317 4 C -0.199729 5 C 0.126315 6 H 0.009252 7 H -0.001759 8 H -0.029317 9 C 0.126315 10 H -0.001759 11 H -0.029317 12 C -0.199729 13 C 0.126315 14 H 0.009252 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C -0.190476 5 C 0.095238 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 H 0.000000 11 H 0.000000 12 C -0.190476 13 C 0.095238 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0107 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= 0.0003 XXXZ= 10.2051 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289805965D+02 E-N=-1.003393156434D+03 KE= 2.321957742166D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5341 -0.0002 0.0003 0.0005 21.8423 27.2470 Low frequencies --- 39.6911 194.4983 267.9719 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5341 194.4983 267.9388 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6133 387.7328 439.3670 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9925 518.3563 780.3212 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4999 828.5266 882.7250 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4226 0.0000 30.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5655 988.7932 990.0073 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1499 1036.7502 1053.4071 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0584 1127.1806 1127.5273 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8380 1260.0168 1271.6606 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1190 1301.6564 1439.5475 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5586 1549.5190 1550.5105 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0677 1609.5410 3127.8825 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9169 3132.0872 3132.6184 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2927 52.7869 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6702 3144.9510 3196.4090 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7248 3200.5401 3202.7660 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73547 443.32044 733.84666 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882884D-52 -52.054096 -119.858986 Total V=0 0.193281D+14 13.286188 30.592579 Vib (Bot) 0.233998D-64 -64.630788 -148.817889 Vib (Bot) 1 0.102731D+01 0.011700 0.026941 Vib (Bot) 2 0.722045D+00 -0.141436 -0.325667 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768350 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932285 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074813 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512267D+01 0.709496 1.633676 Vib (V=0) 1 0.164252D+01 0.215512 0.496234 Vib (V=0) 2 0.137827D+01 0.139333 0.320825 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118197D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110894 11.768269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000862 0.000029486 0.000011626 2 1 0.000001091 -0.000005076 -0.000000367 3 1 -0.000004414 -0.000000067 -0.000003734 4 6 -0.000012575 -0.000000035 -0.000037545 5 6 0.000000524 -0.000029357 0.000011707 6 1 0.000004320 -0.000000039 0.000008134 7 1 0.000001176 0.000005078 -0.000000401 8 1 -0.000004295 0.000000030 -0.000003781 9 6 -0.000000695 -0.000029349 -0.000011546 10 1 -0.000001107 0.000005086 0.000000342 11 1 0.000004390 0.000000060 0.000003713 12 6 0.000012370 0.000000092 0.000037542 13 6 -0.000000390 0.000029149 -0.000011677 14 1 -0.000004343 0.000000025 -0.000008192 15 1 -0.000001184 -0.000005068 0.000000389 16 1 0.000004270 -0.000000017 0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037545 RMS 0.000012523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027161 RMS 0.000005413 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R16 R14 1 -0.36277 0.36277 0.23093 -0.23093 -0.23093 R7 R17 R6 R8 R15 1 0.23093 -0.13742 0.13742 0.13742 -0.13742 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R22 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A7 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A39 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D3 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D7 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D13 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D25 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D31 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D37 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D41 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D42 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.360546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5074 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7983 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.1889 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4132 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2714 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.951 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4132 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4237 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5074 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.1889 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4132 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7983 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4236 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2714 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.951 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6353 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4133 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.189 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5758 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.431 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6157 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1818 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7877 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1655 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.991 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9622 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5759 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.4311 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7877 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.991 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6227 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7714 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1655 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1817 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7877 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1655 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.9909 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9622 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.5758 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4311 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6157 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7877 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.991 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5759 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.4312 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7714 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1655 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9622 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6227 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 14:08:04 2013.