Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87345/Gau-7707.inp" -scrdir="/home/scan-user-1/run/87345/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6453002.cx1b/rwf -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(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=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20637 1.06995 0.17839 C 0. 1.38979 -0.41407 C -1.20637 1.06995 0.17839 C -1.20637 -1.06995 0.17839 C 0. -1.38979 -0.41407 C 1.20637 -1.06995 0.17839 H 2.12397 1.27675 -0.33986 H 0. 1.56733 -1.47568 H 0. -1.56733 -1.47568 H 1.28058 -1.09588 1.24959 H 2.12397 -1.27675 -0.33986 H 1.28058 1.09588 1.24959 H -2.12397 1.27675 -0.33986 H -1.28058 1.09588 1.24959 H -1.28058 -1.09588 1.24959 H -2.12397 -1.27675 -0.33986 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0741 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0741 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0741 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0741 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1918 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1918 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3859 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6413 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8446 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1024 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3832 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6828 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6677 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4618 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4618 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3859 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6413 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8446 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1024 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6828 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3832 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1024 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8446 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6413 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6828 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6677 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4618 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4618 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3859 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3832 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1024 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8446 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6413 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6828 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6168 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6168 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6168 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.761 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8649 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0553 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4294 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4109 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9632 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1191 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3867 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3867 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4943 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1191 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4943 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1216 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.8903 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.761 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0553 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4109 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8649 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.4294 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9632 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1191 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3867 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3867 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4943 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1191 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4943 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1216 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8903 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.761 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8649 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4109 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9632 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0553 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.4294 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1216 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8903 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.761 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4109 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.0553 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8649 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9632 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.4294 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1216 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8903 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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 1.206369 1.069952 0.178389 2 6 0 0.000000 1.389789 -0.414074 3 6 0 -1.206369 1.069952 0.178389 4 6 0 -1.206369 -1.069952 0.178389 5 6 0 0.000000 -1.389789 -0.414074 6 6 0 1.206369 -1.069952 0.178389 7 1 0 2.123967 1.276752 -0.339856 8 1 0 0.000000 1.567329 -1.475682 9 1 0 0.000000 -1.567329 -1.475682 10 1 0 1.280576 -1.095880 1.249586 11 1 0 2.123967 -1.276752 -0.339856 12 1 0 1.280576 1.095880 1.249586 13 1 0 -2.123967 1.276752 -0.339856 14 1 0 -1.280576 1.095880 1.249586 15 1 0 -1.280576 -1.095880 1.249586 16 1 0 -2.123967 -1.276752 -0.339856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412738 1.381533 0.000000 4 C 3.224980 2.802974 2.139904 0.000000 5 C 2.802974 2.779578 2.802974 1.381533 0.000000 6 C 2.139904 2.802974 3.224980 2.412738 1.381533 7 H 1.073932 2.128267 3.376756 4.106913 3.409866 8 H 2.106813 1.076351 2.106813 3.338642 3.141904 9 H 3.338642 3.141904 3.338642 2.106813 1.076351 10 H 2.417395 3.253643 3.467447 2.707957 2.119911 11 H 2.572466 3.409866 4.106913 3.376756 2.128267 12 H 1.074077 2.119911 2.707957 3.467447 3.253643 13 H 3.376756 2.128267 1.073932 2.572466 3.409866 14 H 2.707957 2.119911 1.074077 2.417395 3.253643 15 H 3.467447 3.253643 2.417395 1.074077 2.119911 16 H 4.106913 3.409866 2.572466 1.073932 2.128267 6 7 8 9 10 6 C 0.000000 7 H 2.572466 0.000000 8 H 3.338642 2.426061 0.000000 9 H 2.106813 3.726947 3.134658 0.000000 10 H 1.074077 2.977754 4.019906 3.047823 0.000000 11 H 1.073932 2.553504 3.726947 2.426061 1.808411 12 H 2.417395 1.808411 3.047823 4.019906 2.191760 13 H 4.106913 4.247934 2.426061 3.726947 4.443717 14 H 3.467447 3.761642 3.047823 4.019906 3.370951 15 H 2.707957 4.443717 4.019906 3.047823 2.561152 16 H 3.376756 4.956342 3.726947 2.426061 3.761642 11 12 13 14 15 11 H 0.000000 12 H 2.977754 0.000000 13 H 4.956342 3.761642 0.000000 14 H 4.443717 2.561152 1.808411 0.000000 15 H 3.761642 3.370951 2.977754 2.191760 0.000000 16 H 4.247934 4.443717 2.553504 2.977754 1.808411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206369 1.069952 0.178389 2 6 0 0.000000 1.389789 -0.414074 3 6 0 -1.206369 1.069952 0.178389 4 6 0 -1.206369 -1.069952 0.178389 5 6 0 0.000000 -1.389789 -0.414074 6 6 0 1.206369 -1.069952 0.178389 7 1 0 2.123967 1.276752 -0.339856 8 1 0 0.000000 1.567329 -1.475682 9 1 0 0.000000 -1.567329 -1.475682 10 1 0 1.280576 -1.095880 1.249586 11 1 0 2.123967 -1.276752 -0.339856 12 1 0 1.280576 1.095880 1.249586 13 1 0 -2.123967 1.276752 -0.339856 14 1 0 -1.280576 1.095880 1.249586 15 1 0 -1.280576 -1.095880 1.249586 16 1 0 -2.123967 -1.276752 -0.339856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350227 3.7586555 2.3802310 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318453212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540468357 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.16D-02 1.32D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.22D-02 5.90D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 7.60D-04 4.37D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.36D-05 6.58D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.43D-07 6.81D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.48D-10 5.40D-06. 13 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.63D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 3.75D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 106 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80358 -0.75958 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56786 -0.52638 -0.48256 -0.45114 -0.43956 Alpha occ. eigenvalues -- -0.39942 -0.38159 -0.37376 -0.35301 -0.34431 Alpha occ. eigenvalues -- -0.33463 -0.23466 -0.20690 Alpha virt. eigenvalues -- 0.00093 0.02222 0.09756 0.11804 0.13201 Alpha virt. eigenvalues -- 0.14513 0.14701 0.17904 0.18950 0.19807 Alpha virt. eigenvalues -- 0.20296 0.23933 0.24207 0.26936 0.33063 Alpha virt. eigenvalues -- 0.36951 0.41458 0.48176 0.50548 0.54232 Alpha virt. eigenvalues -- 0.55706 0.55979 0.57936 0.61244 0.62068 Alpha virt. eigenvalues -- 0.64048 0.64992 0.67848 0.72190 0.74165 Alpha virt. eigenvalues -- 0.78727 0.80556 0.84662 0.86284 0.88311 Alpha virt. eigenvalues -- 0.88549 0.89225 0.90477 0.91764 0.93648 Alpha virt. eigenvalues -- 0.95257 0.96990 0.99372 1.02545 1.13162 Alpha virt. eigenvalues -- 1.15346 1.22169 1.24541 1.29277 1.42453 Alpha virt. eigenvalues -- 1.52177 1.55494 1.56320 1.63363 1.66383 Alpha virt. eigenvalues -- 1.73493 1.77599 1.82366 1.86829 1.91905 Alpha virt. eigenvalues -- 1.97200 2.03279 2.05889 2.07540 2.10073 Alpha virt. eigenvalues -- 2.10211 2.17885 2.19790 2.27045 2.27202 Alpha virt. eigenvalues -- 2.32438 2.33690 2.38872 2.52112 2.53127 Alpha virt. eigenvalues -- 2.59517 2.61001 2.77417 2.82975 2.87268 Alpha virt. eigenvalues -- 2.92541 4.14223 4.27745 4.31844 4.40361 Alpha virt. eigenvalues -- 4.43179 4.54720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096505 0.575875 -0.041899 -0.025116 -0.029076 0.108818 2 C 0.575875 4.718094 0.575875 -0.029076 -0.050087 -0.029076 3 C -0.041899 0.575875 5.096505 0.108818 -0.029076 -0.025116 4 C -0.025116 -0.029076 0.108818 5.096505 0.575875 -0.041899 5 C -0.029076 -0.050087 -0.029076 0.575875 4.718094 0.575875 6 C 0.108818 -0.029076 -0.025116 -0.041899 0.575875 5.096505 7 H 0.366583 -0.025943 0.005719 0.000256 0.000407 -0.008844 8 H -0.056210 0.380614 -0.056210 0.000436 -0.001401 0.000436 9 H 0.000436 -0.001401 0.000436 -0.056210 0.380614 -0.056210 10 H -0.014702 -0.001680 0.001411 -0.009752 -0.035283 0.372709 11 H -0.008844 0.000407 0.000256 0.005719 -0.025943 0.366583 12 H 0.372709 -0.035283 -0.009752 0.001411 -0.001680 -0.014702 13 H 0.005719 -0.025943 0.366583 -0.008844 0.000407 0.000256 14 H -0.009752 -0.035283 0.372709 -0.014702 -0.001680 0.001411 15 H 0.001411 -0.001680 -0.014702 0.372709 -0.035283 -0.009752 16 H 0.000256 0.000407 -0.008844 0.366583 -0.025943 0.005719 7 8 9 10 11 12 1 C 0.366583 -0.056210 0.000436 -0.014702 -0.008844 0.372709 2 C -0.025943 0.380614 -0.001401 -0.001680 0.000407 -0.035283 3 C 0.005719 -0.056210 0.000436 0.001411 0.000256 -0.009752 4 C 0.000256 0.000436 -0.056210 -0.009752 0.005719 0.001411 5 C 0.000407 -0.001401 0.380614 -0.035283 -0.025943 -0.001680 6 C -0.008844 0.000436 -0.056210 0.372709 0.366583 -0.014702 7 H 0.567293 -0.007518 0.000077 0.001115 -0.002165 -0.042054 8 H -0.007518 0.619633 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619633 0.006186 -0.007518 -0.000072 10 H 0.001115 -0.000072 0.006186 0.574885 -0.042054 -0.005143 11 H -0.002165 0.000077 -0.007518 -0.042054 0.567293 0.001115 12 H -0.042054 0.006186 -0.000072 -0.005143 0.001115 0.574885 13 H -0.000240 -0.007518 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006186 -0.000072 -0.000226 -0.000011 0.005331 15 H -0.000011 -0.000072 0.006186 0.005331 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007518 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009752 0.001411 0.000256 2 C -0.025943 -0.035283 -0.001680 0.000407 3 C 0.366583 0.372709 -0.014702 -0.008844 4 C -0.008844 -0.014702 0.372709 0.366583 5 C 0.000407 -0.001680 -0.035283 -0.025943 6 C 0.000256 0.001411 -0.009752 0.005719 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007518 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007518 10 H -0.000011 -0.000226 0.005331 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005331 -0.000226 -0.000011 13 H 0.567293 -0.042054 0.001115 -0.002165 14 H -0.042054 0.574885 -0.005143 0.001115 15 H 0.001115 -0.005143 0.574885 -0.042054 16 H -0.002165 0.001115 -0.042054 0.567293 Mulliken charges: 1 1 C -0.342713 2 C -0.015820 3 C -0.342713 4 C -0.342713 5 C -0.015820 6 C -0.342713 7 H 0.145378 8 H 0.115814 9 H 0.115814 10 H 0.147338 11 H 0.145378 12 H 0.147338 13 H 0.145378 14 H 0.147338 15 H 0.147338 16 H 0.145378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049997 2 C 0.099995 3 C -0.049997 4 C -0.049997 5 C 0.099995 6 C -0.049997 APT charges: 1 1 C -0.861438 2 C -0.425344 3 C -0.861438 4 C -0.861438 5 C -0.425344 6 C -0.861438 7 H 0.496351 8 H 0.400143 9 H 0.400143 10 H 0.377687 11 H 0.496351 12 H 0.377687 13 H 0.496351 14 H 0.377687 15 H 0.377687 16 H 0.496351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012600 2 C -0.025201 3 C 0.012600 4 C 0.012600 5 C -0.025201 6 C 0.012600 Electronic spatial extent (au): = 585.5449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0572 Tot= 0.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5370 YY= -42.6431 ZZ= -35.4739 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3477 YY= -4.7584 ZZ= 2.4107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1653 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5922 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1689 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9536 YYYY= -413.3501 ZZZZ= -93.7844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8395 XXZZ= -68.7280 YYZZ= -75.5327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318453212D+02 E-N=-1.000083692509D+03 KE= 2.325255761052D+02 Symmetry A1 KE= 7.476285605217D+01 Symmetry A2 KE= 3.991033506781D+01 Symmetry B1 KE= 4.140514564838D+01 Symmetry B2 KE= 7.644723933682D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.396 0.000 117.747 0.000 0.000 79.714 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.002022441 -0.002413664 -0.001312504 2 6 0.000000000 0.009504676 0.002351478 3 6 -0.002022441 -0.002413664 -0.001312504 4 6 -0.002022441 0.002413664 -0.001312504 5 6 0.000000000 -0.009504676 0.002351478 6 6 0.002022441 0.002413664 -0.001312504 7 1 0.008258064 0.002843054 -0.003809790 8 1 0.000000000 0.001043246 -0.010233368 9 1 0.000000000 -0.001043246 -0.010233368 10 1 0.001048158 -0.000754749 0.009063238 11 1 0.008258064 -0.002843054 -0.003809790 12 1 0.001048158 0.000754749 0.009063238 13 1 -0.008258064 0.002843054 -0.003809790 14 1 -0.001048158 0.000754749 0.009063238 15 1 -0.001048158 -0.000754749 0.009063238 16 1 -0.008258064 -0.002843054 -0.003809790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010233368 RMS 0.004891162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012803326 RMS 0.003910270 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03083 0.00197 0.00563 0.00819 0.01038 Eigenvalues --- 0.01101 0.01242 0.01538 0.02303 0.02577 Eigenvalues --- 0.02674 0.02729 0.02814 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05428 Eigenvalues --- 0.05974 0.06114 0.06819 0.07176 0.09802 Eigenvalues --- 0.12169 0.12374 0.17204 0.32766 0.33776 Eigenvalues --- 0.37604 0.37987 0.38559 0.38735 0.38796 Eigenvalues --- 0.38820 0.38864 0.39101 0.40195 0.42233 Eigenvalues --- 0.46011 0.54863 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 0.50988 -0.50988 -0.15702 0.15702 -0.15702 D44 D50 D24 D6 D40 1 0.15702 -0.11655 0.11655 0.11655 -0.11655 RFO step: Lambda0=0.000000000D+00 Lambda=-4.86338804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02557447 RMS(Int)= 0.00011182 Iteration 2 RMS(Cart)= 0.00009209 RMS(Int)= 0.00004809 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004809 ClnCor: largest displacement from symmetrization is 8.29D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.01280 0.00000 0.02222 0.02222 2.63294 R2 4.04383 0.00529 0.00000 0.08720 0.08730 4.13113 R3 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R4 2.02971 0.00910 0.00000 0.02307 0.02307 2.05279 R5 2.61072 0.01280 0.00000 0.02222 0.02222 2.63294 R6 2.03401 0.01027 0.00000 0.02643 0.02643 2.06044 R7 4.04383 0.00529 0.00000 0.08720 0.08730 4.13113 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.02971 0.00910 0.00000 0.02307 0.02307 2.05279 R10 2.61072 0.01280 0.00000 0.02222 0.02222 2.63294 R11 2.02971 0.00910 0.00000 0.02307 0.02307 2.05279 R12 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R13 2.61072 0.01280 0.00000 0.02222 0.02222 2.63294 R14 2.03401 0.01027 0.00000 0.02643 0.02643 2.06044 R15 2.02971 0.00910 0.00000 0.02307 0.02307 2.05279 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R17 4.14183 0.00117 0.00000 0.04068 0.04058 4.18241 R18 4.14183 0.00117 0.00000 0.04068 0.04058 4.18241 A1 1.80442 0.00073 0.00000 0.00560 0.00551 1.80993 A2 2.08814 -0.00008 0.00000 0.00016 0.00007 2.08820 A3 2.07423 0.00008 0.00000 0.00037 0.00036 2.07459 A4 1.76457 0.00085 0.00000 0.01448 0.01444 1.77901 A5 1.59494 -0.00112 0.00000 -0.01174 -0.01165 1.58329 A6 2.00159 -0.00028 0.00000 -0.00537 -0.00533 1.99626 A7 2.12350 0.00029 0.00000 0.00718 0.00714 2.13064 A8 2.05009 -0.00031 0.00000 -0.00502 -0.00501 2.04508 A9 2.05009 -0.00031 0.00000 -0.00502 -0.00501 2.04508 A10 1.80442 0.00073 0.00000 0.00560 0.00551 1.80993 A11 2.08814 -0.00008 0.00000 0.00016 0.00007 2.08820 A12 2.07423 0.00008 0.00000 0.00037 0.00036 2.07459 A13 1.76457 0.00085 0.00000 0.01448 0.01444 1.77901 A14 1.59494 -0.00112 0.00000 -0.01174 -0.01165 1.58329 A15 2.00159 -0.00028 0.00000 -0.00537 -0.00533 1.99626 A16 1.80442 0.00073 0.00000 0.00560 0.00551 1.80993 A17 1.59494 -0.00112 0.00000 -0.01174 -0.01165 1.58329 A18 1.76457 0.00085 0.00000 0.01448 0.01444 1.77901 A19 2.07423 0.00008 0.00000 0.00037 0.00036 2.07459 A20 2.08814 -0.00008 0.00000 0.00016 0.00007 2.08820 A21 2.00159 -0.00028 0.00000 -0.00537 -0.00533 1.99626 A22 2.12350 0.00029 0.00000 0.00718 0.00714 2.13064 A23 2.05009 -0.00031 0.00000 -0.00502 -0.00501 2.04508 A24 2.05009 -0.00031 0.00000 -0.00502 -0.00501 2.04508 A25 1.80442 0.00073 0.00000 0.00560 0.00551 1.80993 A26 1.59494 -0.00112 0.00000 -0.01174 -0.01165 1.58329 A27 1.76457 0.00085 0.00000 0.01448 0.01444 1.77901 A28 2.07423 0.00008 0.00000 0.00037 0.00036 2.07459 A29 2.08814 -0.00008 0.00000 0.00016 0.00007 2.08820 A30 2.00159 -0.00028 0.00000 -0.00537 -0.00533 1.99626 A31 1.54665 0.00112 0.00000 0.01174 0.01165 1.55831 A32 1.54665 0.00112 0.00000 0.01174 0.01165 1.55831 A33 1.54665 0.00112 0.00000 0.01174 0.01165 1.55831 A34 1.54665 0.00112 0.00000 0.01174 0.01165 1.55831 D1 1.13029 -0.00170 0.00000 -0.01569 -0.01568 1.11461 D2 -1.63825 -0.00062 0.00000 -0.00592 -0.00589 -1.64414 D3 3.07274 -0.00016 0.00000 0.00636 0.00632 3.07907 D4 0.30420 0.00092 0.00000 0.01613 0.01611 0.32031 D5 -0.60058 -0.00083 0.00000 -0.00520 -0.00523 -0.60581 D6 2.91406 0.00025 0.00000 0.00457 0.00456 2.91862 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09647 0.00012 0.00000 0.00208 0.00210 -2.09437 D9 2.17096 0.00056 0.00000 0.00854 0.00862 2.17958 D10 -2.17096 -0.00056 0.00000 -0.00854 -0.00862 -2.17958 D11 2.01576 -0.00044 0.00000 -0.00645 -0.00652 2.00924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09647 -0.00012 0.00000 -0.00208 -0.00210 2.09437 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01576 0.00044 0.00000 0.00645 0.00652 -2.00924 D16 1.85217 0.00021 0.00000 -0.00027 -0.00031 1.85186 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79577 -0.00037 0.00000 -0.00975 -0.00980 -1.80557 D19 -1.13029 0.00170 0.00000 0.01569 0.01568 -1.11461 D20 -3.07274 0.00016 0.00000 -0.00636 -0.00632 -3.07907 D21 0.60058 0.00083 0.00000 0.00520 0.00523 0.60581 D22 1.63825 0.00062 0.00000 0.00592 0.00589 1.64414 D23 -0.30420 -0.00092 0.00000 -0.01613 -0.01611 -0.32031 D24 -2.91406 -0.00025 0.00000 -0.00457 -0.00456 -2.91862 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09647 -0.00012 0.00000 -0.00208 -0.00210 2.09437 D27 -2.17096 -0.00056 0.00000 -0.00854 -0.00862 -2.17958 D28 2.17096 0.00056 0.00000 0.00854 0.00862 2.17958 D29 -2.01576 0.00044 0.00000 0.00645 0.00652 -2.00924 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09647 0.00012 0.00000 0.00208 0.00210 -2.09437 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01576 -0.00044 0.00000 -0.00645 -0.00652 2.00924 D34 -1.85217 -0.00021 0.00000 0.00027 0.00031 -1.85186 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79577 0.00037 0.00000 0.00975 0.00980 1.80557 D37 1.13029 -0.00170 0.00000 -0.01569 -0.01568 1.11461 D38 -1.63825 -0.00062 0.00000 -0.00592 -0.00589 -1.64414 D39 -0.60058 -0.00083 0.00000 -0.00520 -0.00523 -0.60581 D40 2.91406 0.00025 0.00000 0.00457 0.00456 2.91862 D41 3.07274 -0.00016 0.00000 0.00636 0.00632 3.07907 D42 0.30420 0.00092 0.00000 0.01613 0.01611 0.32031 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85217 0.00021 0.00000 -0.00027 -0.00031 1.85186 D45 -1.79577 -0.00037 0.00000 -0.00975 -0.00980 -1.80557 D46 -1.13029 0.00170 0.00000 0.01569 0.01568 -1.11461 D47 0.60058 0.00083 0.00000 0.00520 0.00523 0.60581 D48 -3.07274 0.00016 0.00000 -0.00636 -0.00632 -3.07907 D49 1.63825 0.00062 0.00000 0.00592 0.00589 1.64414 D50 -2.91406 -0.00025 0.00000 -0.00457 -0.00456 -2.91862 D51 -0.30420 -0.00092 0.00000 -0.01613 -0.01611 -0.32031 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85217 -0.00021 0.00000 0.00027 0.00031 -1.85186 D54 1.79577 0.00037 0.00000 0.00975 0.00980 1.80557 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012803 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.080783 0.001800 NO RMS Displacement 0.025584 0.001200 NO Predicted change in Energy=-2.509564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219053 1.093050 0.176650 2 6 0 0.000000 1.423071 -0.411792 3 6 0 -1.219053 1.093050 0.176650 4 6 0 -1.219053 -1.093050 0.176650 5 6 0 0.000000 -1.423071 -0.411792 6 6 0 1.219053 -1.093050 0.176650 7 1 0 2.145581 1.317639 -0.344416 8 1 0 0.000000 1.610077 -1.485975 9 1 0 0.000000 -1.610077 -1.485975 10 1 0 1.299206 -1.106618 1.259891 11 1 0 2.145581 -1.317639 -0.344416 12 1 0 1.299206 1.106618 1.259891 13 1 0 -2.145581 1.317639 -0.344416 14 1 0 -1.299206 1.106618 1.259891 15 1 0 -1.299206 -1.106618 1.259891 16 1 0 -2.145581 -1.317639 -0.344416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.438107 1.393294 0.000000 4 C 3.274660 2.857135 2.186101 0.000000 5 C 2.857135 2.846142 2.857135 1.393294 0.000000 6 C 2.186101 2.857135 3.274660 2.438107 1.393294 7 H 1.086463 2.149226 3.412142 4.171773 3.481314 8 H 2.125495 1.090340 2.125495 3.399605 3.217741 9 H 3.399605 3.217741 3.399605 2.125495 1.090340 10 H 2.453238 3.298755 3.514766 2.741391 2.140702 11 H 2.634650 3.481314 4.171773 3.412142 2.149226 12 H 1.086287 2.140702 2.741391 3.514766 3.298755 13 H 3.412142 2.149226 1.086463 2.634650 3.481314 14 H 2.741391 2.140702 1.086287 2.453238 3.298755 15 H 3.514766 3.298755 2.453238 1.086287 2.140702 16 H 4.171773 3.481314 2.634650 1.086463 2.149226 6 7 8 9 10 6 C 0.000000 7 H 2.634650 0.000000 8 H 3.399605 2.447896 0.000000 9 H 2.125495 3.805022 3.220155 0.000000 10 H 1.086287 3.027733 4.075309 3.079154 0.000000 11 H 1.086463 2.635277 3.805022 2.447896 1.826110 12 H 2.453238 1.826110 3.079154 4.075309 2.213235 13 H 4.171773 4.291161 2.447896 3.805022 4.507479 14 H 3.514766 3.805901 3.079154 4.075309 3.413232 15 H 2.741391 4.507479 4.075309 3.079154 2.598412 16 H 3.412142 5.035747 3.805022 2.447896 3.805901 11 12 13 14 15 11 H 0.000000 12 H 3.027733 0.000000 13 H 5.035747 3.805901 0.000000 14 H 4.507479 2.598412 1.826110 0.000000 15 H 3.805901 3.413232 3.027733 2.213235 0.000000 16 H 4.291161 4.507479 2.635277 3.027733 1.826110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219053 1.093050 0.176910 2 6 0 0.000000 1.423071 -0.411532 3 6 0 -1.219053 1.093050 0.176910 4 6 0 -1.219053 -1.093050 0.176910 5 6 0 0.000000 -1.423071 -0.411532 6 6 0 1.219053 -1.093050 0.176910 7 1 0 2.145581 1.317639 -0.344155 8 1 0 0.000000 1.610077 -1.485715 9 1 0 0.000000 -1.610077 -1.485715 10 1 0 1.299206 -1.106618 1.260151 11 1 0 2.145581 -1.317639 -0.344155 12 1 0 1.299206 1.106618 1.260151 13 1 0 -2.145581 1.317639 -0.344155 14 1 0 -1.299206 1.106618 1.260151 15 1 0 -1.299206 -1.106618 1.260151 16 1 0 -2.145581 -1.317639 -0.344155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493635 3.6097960 2.2991866 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7161802219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543053962 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000029660 0.000292164 -0.000246688 2 6 0.000000000 0.000820381 0.000444742 3 6 -0.000029660 0.000292164 -0.000246688 4 6 -0.000029660 -0.000292164 -0.000246688 5 6 0.000000000 -0.000820381 0.000444742 6 6 0.000029660 -0.000292164 -0.000246688 7 1 0.000374941 0.000267498 -0.000111280 8 1 0.000000000 -0.000022848 -0.000524217 9 1 0.000000000 0.000022848 -0.000524217 10 1 0.000055909 -0.000187812 0.000397705 11 1 0.000374941 -0.000267498 -0.000111280 12 1 0.000055909 0.000187812 0.000397705 13 1 -0.000374941 0.000267498 -0.000111280 14 1 -0.000055909 0.000187812 0.000397705 15 1 -0.000055909 -0.000187812 0.000397705 16 1 -0.000374941 -0.000267498 -0.000111280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820381 RMS 0.000308390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870556 RMS 0.000220962 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03082 0.00197 0.00563 0.00817 0.01047 Eigenvalues --- 0.01101 0.01242 0.01539 0.02303 0.02577 Eigenvalues --- 0.02674 0.02734 0.02814 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05256 0.05327 0.05413 Eigenvalues --- 0.05973 0.06090 0.06818 0.06966 0.09802 Eigenvalues --- 0.12168 0.12373 0.17167 0.32765 0.33775 Eigenvalues --- 0.37604 0.37855 0.38556 0.38735 0.38796 Eigenvalues --- 0.38820 0.38835 0.38881 0.40195 0.42228 Eigenvalues --- 0.46008 0.54587 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 -0.51170 0.51170 0.15635 -0.15635 0.15635 D44 D50 D24 D6 D40 1 -0.15635 0.11651 -0.11651 -0.11651 0.11651 RFO step: Lambda0=0.000000000D+00 Lambda=-6.53670055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505845 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00051 0.00000 0.00013 0.00013 2.63307 R2 4.13113 0.00087 0.00000 0.03103 0.03103 4.16216 R3 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R4 2.05279 0.00040 0.00000 0.00113 0.00113 2.05392 R5 2.63294 0.00051 0.00000 0.00013 0.00013 2.63307 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06198 R7 4.13113 0.00087 0.00000 0.03103 0.03103 4.16216 R8 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05279 0.00040 0.00000 0.00113 0.00113 2.05392 R10 2.63294 0.00051 0.00000 0.00013 0.00013 2.63307 R11 2.05279 0.00040 0.00000 0.00113 0.00113 2.05392 R12 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63294 0.00051 0.00000 0.00013 0.00013 2.63307 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05279 0.00040 0.00000 0.00113 0.00113 2.05392 R16 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R17 4.18241 0.00028 0.00000 0.01981 0.01980 4.20221 R18 4.18241 0.00028 0.00000 0.01981 0.01980 4.20221 A1 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A2 2.08820 -0.00002 0.00000 0.00116 0.00115 2.08936 A3 2.07459 0.00000 0.00000 0.00099 0.00098 2.07557 A4 1.77901 0.00013 0.00000 0.00043 0.00043 1.77944 A5 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A6 1.99626 -0.00002 0.00000 0.00054 0.00054 1.99680 A7 2.13064 0.00001 0.00000 0.00293 0.00293 2.13357 A8 2.04508 -0.00002 0.00000 -0.00059 -0.00059 2.04449 A9 2.04508 -0.00002 0.00000 -0.00059 -0.00059 2.04449 A10 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A11 2.08820 -0.00002 0.00000 0.00116 0.00115 2.08936 A12 2.07459 0.00000 0.00000 0.00099 0.00098 2.07557 A13 1.77901 0.00013 0.00000 0.00043 0.00043 1.77944 A14 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A15 1.99626 -0.00002 0.00000 0.00054 0.00054 1.99680 A16 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A17 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A18 1.77901 0.00013 0.00000 0.00043 0.00043 1.77944 A19 2.07459 0.00000 0.00000 0.00099 0.00098 2.07557 A20 2.08820 -0.00002 0.00000 0.00116 0.00115 2.08936 A21 1.99626 -0.00002 0.00000 0.00054 0.00054 1.99680 A22 2.13064 0.00001 0.00000 0.00293 0.00293 2.13357 A23 2.04508 -0.00002 0.00000 -0.00059 -0.00059 2.04449 A24 2.04508 -0.00002 0.00000 -0.00059 -0.00059 2.04449 A25 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A26 1.58329 -0.00015 0.00000 -0.00274 -0.00274 1.58055 A27 1.77901 0.00013 0.00000 0.00043 0.00043 1.77944 A28 2.07459 0.00000 0.00000 0.00099 0.00098 2.07557 A29 2.08820 -0.00002 0.00000 0.00116 0.00115 2.08936 A30 1.99626 -0.00002 0.00000 0.00054 0.00054 1.99680 A31 1.55831 0.00015 0.00000 0.00274 0.00274 1.56105 A32 1.55831 0.00015 0.00000 0.00274 0.00274 1.56105 A33 1.55831 0.00015 0.00000 0.00274 0.00274 1.56105 A34 1.55831 0.00015 0.00000 0.00274 0.00274 1.56105 D1 1.11461 -0.00021 0.00000 0.00441 0.00441 1.11902 D2 -1.64414 -0.00008 0.00000 -0.00060 -0.00060 -1.64474 D3 3.07907 0.00001 0.00000 0.00347 0.00347 3.08254 D4 0.32031 0.00014 0.00000 -0.00153 -0.00154 0.31878 D5 -0.60581 -0.00009 0.00000 0.00904 0.00904 -0.59677 D6 2.91862 0.00004 0.00000 0.00403 0.00403 2.92265 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09437 0.00003 0.00000 0.00021 0.00020 -2.09417 D9 2.17958 0.00007 0.00000 0.00026 0.00026 2.17983 D10 -2.17958 -0.00007 0.00000 -0.00026 -0.00026 -2.17983 D11 2.00924 -0.00004 0.00000 -0.00005 -0.00005 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09437 -0.00003 0.00000 -0.00021 -0.00020 2.09417 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00924 0.00004 0.00000 0.00005 0.00005 -2.00919 D16 1.85186 0.00003 0.00000 -0.00472 -0.00472 1.84714 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80557 -0.00007 0.00000 0.00074 0.00074 -1.80483 D19 -1.11461 0.00021 0.00000 -0.00441 -0.00441 -1.11902 D20 -3.07907 -0.00001 0.00000 -0.00347 -0.00347 -3.08254 D21 0.60581 0.00009 0.00000 -0.00904 -0.00904 0.59677 D22 1.64414 0.00008 0.00000 0.00060 0.00060 1.64474 D23 -0.32031 -0.00014 0.00000 0.00153 0.00154 -0.31878 D24 -2.91862 -0.00004 0.00000 -0.00403 -0.00403 -2.92265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09437 -0.00003 0.00000 -0.00021 -0.00020 2.09417 D27 -2.17958 -0.00007 0.00000 -0.00026 -0.00026 -2.17983 D28 2.17958 0.00007 0.00000 0.00026 0.00026 2.17983 D29 -2.00924 0.00004 0.00000 0.00005 0.00005 -2.00919 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09437 0.00003 0.00000 0.00021 0.00020 -2.09417 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00924 -0.00004 0.00000 -0.00005 -0.00005 2.00919 D34 -1.85186 -0.00003 0.00000 0.00472 0.00472 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80557 0.00007 0.00000 -0.00074 -0.00074 1.80483 D37 1.11461 -0.00021 0.00000 0.00441 0.00441 1.11902 D38 -1.64414 -0.00008 0.00000 -0.00060 -0.00060 -1.64474 D39 -0.60581 -0.00009 0.00000 0.00904 0.00904 -0.59677 D40 2.91862 0.00004 0.00000 0.00403 0.00403 2.92265 D41 3.07907 0.00001 0.00000 0.00347 0.00347 3.08254 D42 0.32031 0.00014 0.00000 -0.00153 -0.00154 0.31878 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85186 0.00003 0.00000 -0.00472 -0.00472 1.84714 D45 -1.80557 -0.00007 0.00000 0.00074 0.00074 -1.80483 D46 -1.11461 0.00021 0.00000 -0.00441 -0.00441 -1.11902 D47 0.60581 0.00009 0.00000 -0.00904 -0.00904 0.59677 D48 -3.07907 -0.00001 0.00000 -0.00347 -0.00347 -3.08254 D49 1.64414 0.00008 0.00000 0.00060 0.00060 1.64474 D50 -2.91862 -0.00004 0.00000 -0.00403 -0.00403 -2.92265 D51 -0.32031 -0.00014 0.00000 0.00153 0.00154 -0.31878 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85186 -0.00003 0.00000 0.00472 0.00472 -1.84714 D54 1.80557 0.00007 0.00000 -0.00074 -0.00074 1.80483 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016605 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-3.279725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220101 1.101261 0.176700 2 6 0 0.000000 1.427425 -0.411884 3 6 0 -1.220101 1.101261 0.176700 4 6 0 -1.220101 -1.101261 0.176700 5 6 0 0.000000 -1.427425 -0.411884 6 6 0 1.220101 -1.101261 0.176700 7 1 0 2.147033 1.326426 -0.344575 8 1 0 0.000000 1.613687 -1.487020 9 1 0 0.000000 -1.613687 -1.487020 10 1 0 1.300343 -1.111857 1.260568 11 1 0 2.147033 -1.326426 -0.344575 12 1 0 1.300343 1.111857 1.260568 13 1 0 -2.147033 1.326426 -0.344575 14 1 0 -1.300343 1.111857 1.260568 15 1 0 -1.300343 -1.111857 1.260568 16 1 0 -2.147033 -1.326426 -0.344575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.440202 1.393363 0.000000 4 C 3.287200 2.868681 2.202521 0.000000 5 C 2.868681 2.854850 2.868681 1.393363 0.000000 6 C 2.202521 2.868681 3.287200 2.440202 1.393363 7 H 1.087029 2.150461 3.414677 4.183657 3.492560 8 H 2.125839 1.091151 2.125839 3.409919 3.225566 9 H 3.409919 3.225566 3.409919 2.125839 1.091151 10 H 2.465583 3.306954 3.524954 2.743632 2.141862 11 H 2.650395 3.492560 4.183657 3.414677 2.150461 12 H 1.086886 2.141862 2.743632 3.524954 3.306954 13 H 3.414677 2.150461 1.087029 2.650395 3.492560 14 H 2.743632 2.141862 1.086886 2.465583 3.306954 15 H 3.524954 3.306954 2.465583 1.086886 2.141862 16 H 4.183657 3.492560 2.650395 1.087029 2.150461 6 7 8 9 10 6 C 0.000000 7 H 2.650395 0.000000 8 H 3.409919 2.448969 0.000000 9 H 2.125839 3.815651 3.227373 0.000000 10 H 1.086886 3.039506 4.082735 3.080903 0.000000 11 H 1.087029 2.652851 3.815651 2.448969 1.827406 12 H 2.465583 1.827406 3.080903 4.082735 2.223715 13 H 4.183657 4.294067 2.448969 3.815651 4.517312 14 H 3.524954 3.808796 3.080903 4.082735 3.421764 15 H 2.743632 4.517312 4.082735 3.080903 2.600685 16 H 3.414677 5.047438 3.815651 2.448969 3.808796 11 12 13 14 15 11 H 0.000000 12 H 3.039506 0.000000 13 H 5.047438 3.808796 0.000000 14 H 4.517312 2.600685 1.827406 0.000000 15 H 3.808796 3.421764 3.039506 2.223715 0.000000 16 H 4.294067 4.517312 2.652851 3.039506 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220101 1.101261 0.176958 2 6 0 0.000000 1.427425 -0.411626 3 6 0 -1.220101 1.101261 0.176958 4 6 0 -1.220101 -1.101261 0.176958 5 6 0 0.000000 -1.427425 -0.411626 6 6 0 1.220101 -1.101261 0.176958 7 1 0 2.147033 1.326426 -0.344317 8 1 0 0.000000 1.613687 -1.486762 9 1 0 0.000000 -1.613687 -1.486762 10 1 0 1.300343 -1.111857 1.260827 11 1 0 2.147033 -1.326426 -0.344317 12 1 0 1.300343 1.111857 1.260827 13 1 0 -2.147033 1.326426 -0.344317 14 1 0 -1.300343 1.111857 1.260827 15 1 0 -1.300343 -1.111857 1.260827 16 1 0 -2.147033 -1.326426 -0.344317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424810 3.5755005 2.2837443 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2406588491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091708 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012773 0.000096802 -0.000003717 2 6 0.000000000 0.000124812 0.000004789 3 6 0.000012773 0.000096802 -0.000003717 4 6 0.000012773 -0.000096802 -0.000003717 5 6 0.000000000 -0.000124812 0.000004789 6 6 -0.000012773 -0.000096802 -0.000003717 7 1 -0.000022689 0.000028459 0.000014491 8 1 0.000000000 -0.000008233 0.000013134 9 1 0.000000000 0.000008233 0.000013134 10 1 0.000000255 -0.000030419 -0.000019735 11 1 -0.000022689 -0.000028459 0.000014491 12 1 0.000000255 0.000030419 -0.000019735 13 1 0.000022689 0.000028459 0.000014491 14 1 -0.000000255 0.000030419 -0.000019735 15 1 -0.000000255 -0.000030419 -0.000019735 16 1 0.000022689 -0.000028459 0.000014491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124812 RMS 0.000041148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167837 RMS 0.000029678 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03082 0.00197 0.00563 0.00752 0.01044 Eigenvalues --- 0.01101 0.01242 0.01539 0.02303 0.02577 Eigenvalues --- 0.02674 0.02709 0.02814 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05256 0.05327 0.05361 Eigenvalues --- 0.05973 0.06029 0.06720 0.06818 0.09802 Eigenvalues --- 0.12168 0.12374 0.17086 0.32765 0.33775 Eigenvalues --- 0.37604 0.37859 0.38555 0.38735 0.38796 Eigenvalues --- 0.38820 0.38837 0.38882 0.40195 0.42228 Eigenvalues --- 0.46008 0.54587 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 -0.51154 0.51154 0.15658 -0.15658 0.15658 D44 D50 D24 D6 D40 1 -0.15658 0.11670 -0.11670 -0.11670 0.11670 RFO step: Lambda0=0.000000000D+00 Lambda=-2.61536614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119393 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R2 4.16216 0.00017 0.00000 0.00772 0.00772 4.16988 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16216 0.00017 0.00000 0.00772 0.00772 4.16988 R8 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20221 0.00005 0.00000 0.00417 0.00417 4.20638 R18 4.20221 0.00005 0.00000 0.00417 0.00417 4.20638 A1 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A4 1.77944 0.00002 0.00000 -0.00002 -0.00002 1.77943 A5 1.58055 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A6 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A7 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A13 1.77944 0.00002 0.00000 -0.00002 -0.00002 1.77943 A14 1.58055 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A15 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A16 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58055 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A18 1.77944 0.00002 0.00000 -0.00002 -0.00002 1.77943 A19 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58055 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A27 1.77944 0.00002 0.00000 -0.00002 -0.00002 1.77943 A28 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A31 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 A32 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 A33 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 A34 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 D1 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D2 -1.64474 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D3 3.08254 0.00001 0.00000 0.00086 0.00086 3.08340 D4 0.31878 0.00002 0.00000 -0.00101 -0.00101 0.31776 D5 -0.59677 -0.00002 0.00000 0.00266 0.00266 -0.59411 D6 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09417 0.00000 0.00000 0.00004 0.00004 -2.09413 D9 2.17983 0.00000 0.00000 -0.00007 -0.00007 2.17976 D10 -2.17983 0.00000 0.00000 0.00007 0.00007 -2.17976 D11 2.00919 0.00000 0.00000 0.00011 0.00011 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09417 0.00000 0.00000 -0.00004 -0.00004 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 -0.00011 -0.00011 -2.00929 D16 1.84714 0.00002 0.00000 -0.00129 -0.00129 1.84585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80483 -0.00001 0.00000 0.00039 0.00039 -1.80444 D19 -1.11902 0.00003 0.00000 -0.00130 -0.00130 -1.12032 D20 -3.08254 -0.00001 0.00000 -0.00086 -0.00086 -3.08340 D21 0.59677 0.00002 0.00000 -0.00266 -0.00266 0.59411 D22 1.64474 0.00002 0.00000 0.00058 0.00058 1.64532 D23 -0.31878 -0.00002 0.00000 0.00101 0.00101 -0.31776 D24 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09417 0.00000 0.00000 -0.00004 -0.00004 2.09413 D27 -2.17983 0.00000 0.00000 0.00007 0.00007 -2.17976 D28 2.17983 0.00000 0.00000 -0.00007 -0.00007 2.17976 D29 -2.00919 0.00000 0.00000 -0.00011 -0.00011 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09417 0.00000 0.00000 0.00004 0.00004 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00919 0.00000 0.00000 0.00011 0.00011 2.00929 D34 -1.84714 -0.00002 0.00000 0.00129 0.00129 -1.84585 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80483 0.00001 0.00000 -0.00039 -0.00039 1.80444 D37 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D38 -1.64474 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D39 -0.59677 -0.00002 0.00000 0.00266 0.00266 -0.59411 D40 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D41 3.08254 0.00001 0.00000 0.00086 0.00086 3.08340 D42 0.31878 0.00002 0.00000 -0.00101 -0.00101 0.31776 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00002 0.00000 -0.00129 -0.00129 1.84585 D45 -1.80483 -0.00001 0.00000 0.00039 0.00039 -1.80444 D46 -1.11902 0.00003 0.00000 -0.00130 -0.00130 -1.12032 D47 0.59677 0.00002 0.00000 -0.00266 -0.00266 0.59411 D48 -3.08254 -0.00001 0.00000 -0.00086 -0.00086 -3.08340 D49 1.64474 0.00002 0.00000 0.00058 0.00058 1.64532 D50 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D51 -0.31878 -0.00002 0.00000 0.00101 0.00101 -0.31776 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84714 -0.00002 0.00000 0.00129 0.00129 -1.84585 D54 1.80483 0.00001 0.00000 -0.00039 -0.00039 1.80444 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003860 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-1.307683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220139 1.103303 0.176729 2 6 0 0.000000 1.428449 -0.412033 3 6 0 -1.220139 1.103303 0.176729 4 6 0 -1.220139 -1.103303 0.176729 5 6 0 0.000000 -1.428449 -0.412033 6 6 0 1.220139 -1.103303 0.176729 7 1 0 2.147060 1.328441 -0.344497 8 1 0 0.000000 1.614926 -1.487118 9 1 0 0.000000 -1.614926 -1.487118 10 1 0 1.300226 -1.112960 1.260585 11 1 0 2.147060 -1.328441 -0.344497 12 1 0 1.300226 1.112960 1.260585 13 1 0 -2.147060 1.328441 -0.344497 14 1 0 -1.300226 1.112960 1.260585 15 1 0 -1.300226 -1.112960 1.260585 16 1 0 -2.147060 -1.328441 -0.344497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393233 0.000000 4 C 3.289996 2.871437 2.206607 0.000000 5 C 2.871437 2.856897 2.871437 1.393233 0.000000 6 C 2.206607 2.871437 3.289996 2.440279 1.393233 7 H 1.086990 2.150449 3.414732 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308624 3.526869 2.743552 2.141908 11 H 2.654098 3.494977 4.186059 3.414732 2.150449 12 H 1.086854 2.141908 2.743552 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086854 2.468397 3.308624 15 H 3.526869 3.308624 2.468397 1.086854 2.141908 16 H 4.186059 3.494977 2.654098 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448984 0.000000 9 H 2.125767 3.818227 3.229852 0.000000 10 H 1.086854 3.042015 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818227 2.448984 1.827526 12 H 2.468397 1.827526 3.080978 4.084339 2.225921 13 H 4.186059 4.294121 2.448984 3.818227 4.518906 14 H 3.526869 3.808740 3.080978 4.084339 3.423021 15 H 2.743552 4.518906 4.084339 3.080978 2.600452 16 H 3.414732 5.049603 3.818227 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042015 0.000000 13 H 5.049603 3.808740 0.000000 14 H 4.518906 2.600452 1.827526 0.000000 15 H 3.808740 3.423021 3.042015 2.225921 0.000000 16 H 4.294121 4.518906 2.656881 3.042015 1.827526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220139 1.103303 0.177007 2 6 0 0.000000 1.428449 -0.411755 3 6 0 -1.220139 1.103303 0.177007 4 6 0 -1.220139 -1.103303 0.177007 5 6 0 0.000000 -1.428449 -0.411755 6 6 0 1.220139 -1.103303 0.177007 7 1 0 2.147060 1.328441 -0.344219 8 1 0 0.000000 1.614926 -1.486840 9 1 0 0.000000 -1.614926 -1.486840 10 1 0 1.300226 -1.112960 1.260863 11 1 0 2.147060 -1.328441 -0.344219 12 1 0 1.300226 1.112960 1.260863 13 1 0 -2.147060 1.328441 -0.344219 14 1 0 -1.300226 1.112960 1.260863 15 1 0 -1.300226 -1.112960 1.260863 16 1 0 -2.147060 -1.328441 -0.344219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671785 2.2803483 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1464151657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001128 0.000005114 0.000003511 2 6 0.000000000 0.000008055 -0.000008955 3 6 -0.000001128 0.000005114 0.000003511 4 6 -0.000001128 -0.000005114 0.000003511 5 6 0.000000000 -0.000008055 -0.000008955 6 6 0.000001128 -0.000005114 0.000003511 7 1 -0.000006232 0.000000047 0.000003175 8 1 0.000000000 -0.000001703 0.000008968 9 1 0.000000000 0.000001703 0.000008968 10 1 -0.000000642 -0.000001015 -0.000006692 11 1 -0.000006232 -0.000000047 0.000003175 12 1 -0.000000642 0.000001015 -0.000006692 13 1 0.000006232 0.000000047 0.000003175 14 1 0.000000642 0.000001015 -0.000006692 15 1 0.000000642 -0.000001015 -0.000006692 16 1 0.000006232 -0.000000047 0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008968 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009127 RMS 0.000002882 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03082 0.00197 0.00563 0.00748 0.01044 Eigenvalues --- 0.01101 0.01242 0.01539 0.02303 0.02577 Eigenvalues --- 0.02674 0.02707 0.02814 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05256 0.05327 0.05367 Eigenvalues --- 0.05973 0.06039 0.06747 0.06818 0.09801 Eigenvalues --- 0.12168 0.12374 0.17090 0.32765 0.33774 Eigenvalues --- 0.37604 0.37851 0.38554 0.38735 0.38796 Eigenvalues --- 0.38820 0.38822 0.38875 0.40195 0.42227 Eigenvalues --- 0.46007 0.54570 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D53 D44 1 0.51146 -0.51146 0.15667 -0.15667 -0.15667 D16 D24 D50 D40 D6 1 0.15667 -0.11675 0.11675 0.11675 -0.11675 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00016 0.00016 4.20654 R18 4.20638 0.00000 0.00000 0.00016 0.00016 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D48 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.445019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9536 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2699 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2065 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0401 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0401 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6661 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2065 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3868 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0401 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3868 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220139 1.103303 0.176729 2 6 0 0.000000 1.428449 -0.412033 3 6 0 -1.220139 1.103303 0.176729 4 6 0 -1.220139 -1.103303 0.176729 5 6 0 0.000000 -1.428449 -0.412033 6 6 0 1.220139 -1.103303 0.176729 7 1 0 2.147060 1.328441 -0.344497 8 1 0 0.000000 1.614926 -1.487118 9 1 0 0.000000 -1.614926 -1.487118 10 1 0 1.300226 -1.112960 1.260585 11 1 0 2.147060 -1.328441 -0.344497 12 1 0 1.300226 1.112960 1.260585 13 1 0 -2.147060 1.328441 -0.344497 14 1 0 -1.300226 1.112960 1.260585 15 1 0 -1.300226 -1.112960 1.260585 16 1 0 -2.147060 -1.328441 -0.344497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393233 0.000000 4 C 3.289996 2.871437 2.206607 0.000000 5 C 2.871437 2.856897 2.871437 1.393233 0.000000 6 C 2.206607 2.871437 3.289996 2.440279 1.393233 7 H 1.086990 2.150449 3.414732 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308624 3.526869 2.743552 2.141908 11 H 2.654098 3.494977 4.186059 3.414732 2.150449 12 H 1.086854 2.141908 2.743552 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086854 2.468397 3.308624 15 H 3.526869 3.308624 2.468397 1.086854 2.141908 16 H 4.186059 3.494977 2.654098 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448984 0.000000 9 H 2.125767 3.818227 3.229852 0.000000 10 H 1.086854 3.042015 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818227 2.448984 1.827526 12 H 2.468397 1.827526 3.080978 4.084339 2.225921 13 H 4.186059 4.294121 2.448984 3.818227 4.518906 14 H 3.526869 3.808740 3.080978 4.084339 3.423021 15 H 2.743552 4.518906 4.084339 3.080978 2.600452 16 H 3.414732 5.049603 3.818227 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042015 0.000000 13 H 5.049603 3.808740 0.000000 14 H 4.518906 2.600452 1.827526 0.000000 15 H 3.808740 3.423021 3.042015 2.225921 0.000000 16 H 4.294121 4.518906 2.656881 3.042015 1.827526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220139 1.103303 0.177007 2 6 0 0.000000 1.428449 -0.411755 3 6 0 -1.220139 1.103303 0.177007 4 6 0 -1.220139 -1.103303 0.177007 5 6 0 0.000000 -1.428449 -0.411755 6 6 0 1.220139 -1.103303 0.177007 7 1 0 2.147060 1.328441 -0.344219 8 1 0 0.000000 1.614926 -1.486840 9 1 0 0.000000 -1.614926 -1.486840 10 1 0 1.300226 -1.112960 1.260863 11 1 0 2.147060 -1.328441 -0.344219 12 1 0 1.300226 1.112960 1.260863 13 1 0 -2.147060 1.328441 -0.344219 14 1 0 -1.300226 1.112960 1.260863 15 1 0 -1.300226 -1.112960 1.260863 16 1 0 -2.147060 -1.328441 -0.344219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671785 2.2803483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020188 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048435 Electronic spatial extent (au): = 605.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4845 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5963 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5295 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1254 YYYY= -436.1288 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4760 XXZZ= -70.2661 YYZZ= -79.0143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251464151657D+02 E-N=-9.924402210650D+02 KE= 2.321693641487D+02 Symmetry A1 KE= 7.471328229020D+01 Symmetry A2 KE= 3.981795748417D+01 Symmetry B1 KE= 4.133574862279D+01 Symmetry B2 KE= 7.630237575150D+01 1\1\GINC-CX1-29-10-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\04-Feb-2014 \0\\# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity\\Title Ca rd Required\\0,1\C,1.2201392748,1.1033033143,0.1767288819\C,0.,1.42844 8583,-0.4120327656\C,-1.2201392748,1.1033033143,0.1767288819\C,-1.2201 392748,-1.1033033143,0.1767288819\C,0.,-1.428448583,-0.4120327656\C,1. 2201392748,-1.1033033143,0.1767288819\H,2.1470603609,1.3284405998,-0.3 444973562\H,0.,1.614926177,-1.4871180443\H,0.,-1.614926177,-1.48711804 43\H,1.3002257648,-1.1129603183,1.2605848768\H,2.1470603609,-1.3284405 998,-0.3444973562\H,1.3002257648,1.1129603183,1.2605848768\H,-2.147060 3609,1.3284405998,-0.3444973562\H,-1.3002257648,1.1129603183,1.2605848 768\H,-1.3002257648,-1.1129603183,1.2605848768\H,-2.1470603609,-1.3284 405998,-0.3444973562\\Version=ES64L-G09RevD.01\State=1-A1\HF=-234.5430 931\RMSD=4.094e-09\RMSF=4.556e-06\Dipole=0.,0.,0.024126\Quadrupole=1.7 245751,-3.4172069,1.6926318,0.,0.,0.\PG=C02V [SGV(C2H2),X(C4H8)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 2 minutes 47.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:54:28 2014. 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=4,29=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=1,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2201392748,1.1033033143,0.1767288819 C,0,0.,1.428448583,-0.4120327656 C,0,-1.2201392748,1.1033033143,0.1767288819 C,0,-1.2201392748,-1.1033033143,0.1767288819 C,0,0.,-1.428448583,-0.4120327656 C,0,1.2201392748,-1.1033033143,0.1767288819 H,0,2.1470603609,1.3284405998,-0.3444973562 H,0,0.,1.614926177,-1.4871180443 H,0,0.,-1.614926177,-1.4871180443 H,0,1.3002257648,-1.1129603183,1.2605848768 H,0,2.1470603609,-1.3284405998,-0.3444973562 H,0,1.3002257648,1.1129603183,1.2605848768 H,0,-2.1470603609,1.3284405998,-0.3444973562 H,0,-1.3002257648,1.1129603183,1.2605848768 H,0,-1.3002257648,-1.1129603183,1.2605848768 H,0,-2.1470603609,-1.3284405998,-0.3444973562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9391 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9536 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4258 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2703 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4958 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9536 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4258 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2703 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4258 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2699 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2065 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0401 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9849 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7593 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3868 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0401 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2699 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2065 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9849 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8911 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.124 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7593 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3868 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1897 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2699 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0401 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6661 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2065 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7593 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3868 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1897 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0401 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6661 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2699 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5004 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2065 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7593 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3868 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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 1.220139 1.103303 0.176729 2 6 0 0.000000 1.428449 -0.412033 3 6 0 -1.220139 1.103303 0.176729 4 6 0 -1.220139 -1.103303 0.176729 5 6 0 0.000000 -1.428449 -0.412033 6 6 0 1.220139 -1.103303 0.176729 7 1 0 2.147060 1.328441 -0.344497 8 1 0 0.000000 1.614926 -1.487118 9 1 0 0.000000 -1.614926 -1.487118 10 1 0 1.300226 -1.112960 1.260585 11 1 0 2.147060 -1.328441 -0.344497 12 1 0 1.300226 1.112960 1.260585 13 1 0 -2.147060 1.328441 -0.344497 14 1 0 -1.300226 1.112960 1.260585 15 1 0 -1.300226 -1.112960 1.260585 16 1 0 -2.147060 -1.328441 -0.344497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393233 0.000000 4 C 3.289996 2.871437 2.206607 0.000000 5 C 2.871437 2.856897 2.871437 1.393233 0.000000 6 C 2.206607 2.871437 3.289996 2.440279 1.393233 7 H 1.086990 2.150449 3.414732 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308624 3.526869 2.743552 2.141908 11 H 2.654098 3.494977 4.186059 3.414732 2.150449 12 H 1.086854 2.141908 2.743552 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086854 2.468397 3.308624 15 H 3.526869 3.308624 2.468397 1.086854 2.141908 16 H 4.186059 3.494977 2.654098 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448984 0.000000 9 H 2.125767 3.818227 3.229852 0.000000 10 H 1.086854 3.042015 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818227 2.448984 1.827526 12 H 2.468397 1.827526 3.080978 4.084339 2.225921 13 H 4.186059 4.294121 2.448984 3.818227 4.518906 14 H 3.526869 3.808740 3.080978 4.084339 3.423021 15 H 2.743552 4.518906 4.084339 3.080978 2.600452 16 H 3.414732 5.049603 3.818227 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042015 0.000000 13 H 5.049603 3.808740 0.000000 14 H 4.518906 2.600452 1.827526 0.000000 15 H 3.808740 3.423021 3.042015 2.225921 0.000000 16 H 4.294121 4.518906 2.656881 3.042015 1.827526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220139 1.103303 0.177007 2 6 0 0.000000 1.428449 -0.411755 3 6 0 -1.220139 1.103303 0.177007 4 6 0 -1.220139 -1.103303 0.177007 5 6 0 0.000000 -1.428449 -0.411755 6 6 0 1.220139 -1.103303 0.177007 7 1 0 2.147060 1.328441 -0.344219 8 1 0 0.000000 1.614926 -1.486840 9 1 0 0.000000 -1.614926 -1.486840 10 1 0 1.300226 -1.112960 1.260863 11 1 0 2.147060 -1.328441 -0.344219 12 1 0 1.300226 1.112960 1.260863 13 1 0 -2.147060 1.328441 -0.344219 14 1 0 -1.300226 1.112960 1.260863 15 1 0 -1.300226 -1.112960 1.260863 16 1 0 -2.147060 -1.328441 -0.344219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671785 2.2803483 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1464151657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020188 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048435 APT charges: 1 1 C 0.081462 2 C -0.122107 3 C 0.081462 4 C 0.081462 5 C -0.122107 6 C 0.081462 7 H -0.008569 8 H 0.004151 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117956 3 C 0.058978 4 C 0.058978 5 C -0.117956 6 C 0.058978 Electronic spatial extent (au): = 605.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4845 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5963 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5295 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1254 YYYY= -436.1288 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4760 XXZZ= -70.2661 YYZZ= -79.0143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251464151657D+02 E-N=-9.924402212593D+02 KE= 2.321693642679D+02 Symmetry A1 KE= 7.471328234294D+01 Symmetry A2 KE= 3.981795748858D+01 Symmetry B1 KE= 4.133574863711D+01 Symmetry B2 KE= 7.630237579928D+01 Exact polarizability: 80.964 0.000 72.801 0.000 0.000 55.245 Approx polarizability: 140.152 0.000 124.884 0.000 0.000 81.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3729 -8.3402 -0.0007 -0.0006 0.0006 15.4650 Low frequencies --- 17.6046 135.6165 261.7080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2073689 4.5755575 0.5198176 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 B1 A2 A1 Frequencies -- -530.3728 135.5607 261.7080 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.3103 384.8930 401.5926 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2910 1.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9674 437.1340 747.4833 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.4344 783.1873 831.6984 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6955 1.6994 23.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.9133 960.6795 981.9113 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4083 1013.0569 1020.1824 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4179 1040.7550 1080.0408 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6352 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.3063 1284.8496 1286.6862 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2354 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9513 1305.2624 1447.7183 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1376 1542.4928 1556.7201 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2160 1639.2741 3134.9556 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1608 3147.7812 3151.7558 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3451 0.0000 10.7339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2551 3162.8853 3226.1082 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5529 5.2564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2027 3237.4222 3241.1966 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2071 14.5853 48.4599 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 406.27362 505.92961 791.43224 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.42 1382.20 1412.75 1423.54 1457.56 1467.81 1492.61 1497.41 1553.94 1555.76 1848.61 1851.25 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.64 4643.22 4657.92 4663.35 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305819D-51 -51.514536 -118.616603 Total V=0 0.168431D+14 13.226422 30.454963 Vib (Bot) 0.144940D-63 -63.838811 -146.994295 Vib (Bot) 1 0.150173D+01 0.176592 0.406617 Vib (Bot) 2 0.741545D+00 -0.129863 -0.299020 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602427 Vib (Bot) 4 0.468142D+00 -0.329622 -0.758984 Vib (Bot) 5 0.443306D+00 -0.353297 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356617 -0.821140 Vib (Bot) 7 0.396365D+00 -0.401904 -0.925419 Vib (V=0) 0.798266D+01 0.902147 2.077271 Vib (V=0) 1 0.208278D+01 0.318643 0.733703 Vib (V=0) 2 0.139436D+01 0.144376 0.332439 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721901D+05 4.858478 11.187058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001119 0.000005112 0.000003524 2 6 0.000000000 0.000008055 -0.000008953 3 6 -0.000001119 0.000005112 0.000003524 4 6 -0.000001119 -0.000005112 0.000003524 5 6 0.000000000 -0.000008055 -0.000008953 6 6 0.000001119 -0.000005112 0.000003524 7 1 -0.000006227 0.000000049 0.000003170 8 1 0.000000000 -0.000001702 0.000008964 9 1 0.000000000 0.000001702 0.000008964 10 1 -0.000000641 -0.000001015 -0.000006700 11 1 -0.000006227 -0.000000049 0.000003170 12 1 -0.000000641 0.000001015 -0.000006700 13 1 0.000006227 0.000000049 0.000003170 14 1 0.000000641 0.000001015 -0.000006700 15 1 0.000000641 -0.000001015 -0.000006700 16 1 0.000006227 -0.000000049 0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008964 RMS 0.000004556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009123 RMS 0.000002882 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D34 D44 1 0.51635 -0.51635 0.15726 -0.15726 0.15726 D16 D50 D24 D6 D40 1 -0.15726 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 68.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.514547D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9536 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2699 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2065 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0401 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0401 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6661 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2065 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3868 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0401 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3868 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:54:43 2014.