Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/Gau-7192.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 7217. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=chair_optfreq_berny_part_d.chk -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9828 1.20195 -0.25648 H 1.31089 2.11977 0.19927 H 0.82922 1.27511 -1.31717 C 1.41268 -0.00659 0.27742 C 0.97145 -1.2106 -0.25684 H 1.8048 -0.00849 1.27929 H 1.29087 -2.13185 0.19819 H 0.81623 -1.28188 -1.31744 C -0.98305 -1.20185 0.25694 H -1.31089 -2.11957 -0.19926 H -0.82916 -1.27523 1.31755 C -1.41258 0.00635 -0.27739 C -0.97129 1.21075 0.25645 H -1.80466 0.00786 -1.27926 H -1.2908 2.1318 -0.19891 H -0.81656 1.28239 1.31709 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3894 estimate D2E/DX2 ! ! R4 R(1,13) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3892 estimate D2E/DX2 ! ! R6 R(4,6) 1.0759 estimate D2E/DX2 ! ! R7 R(5,7) 1.076 estimate D2E/DX2 ! ! R8 R(5,8) 1.0743 estimate D2E/DX2 ! ! R9 R(5,9) 2.0209 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.3892 estimate D2E/DX2 ! ! R13 R(12,13) 1.3894 estimate D2E/DX2 ! ! R14 R(12,14) 1.0759 estimate D2E/DX2 ! ! R15 R(13,15) 1.076 estimate D2E/DX2 ! ! R16 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8105 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.004 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.5838 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.8744 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.4368 estimate D2E/DX2 ! ! A6 A(4,1,13) 101.8584 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.5199 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.1731 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1887 estimate D2E/DX2 ! ! A10 A(4,5,7) 119.0214 estimate D2E/DX2 ! ! A11 A(4,5,8) 118.8885 estimate D2E/DX2 ! ! A12 A(4,5,9) 101.868 estimate D2E/DX2 ! ! A13 A(7,5,8) 113.8028 estimate D2E/DX2 ! ! A14 A(7,5,9) 100.562 estimate D2E/DX2 ! ! A15 A(8,5,9) 96.4041 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.5553 estimate D2E/DX2 ! ! A17 A(5,9,11) 96.4401 estimate D2E/DX2 ! ! A18 A(5,9,12) 101.8307 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8277 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.9803 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.9121 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.528 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1697 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1869 estimate D2E/DX2 ! ! A25 A(1,13,12) 101.8812 estimate D2E/DX2 ! ! A26 A(1,13,15) 100.5733 estimate D2E/DX2 ! ! A27 A(1,13,16) 96.4101 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.0204 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.8763 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.7987 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.7445 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 18.0619 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -35.8618 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 164.4556 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 68.4149 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -91.2677 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -177.8238 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 59.2487 estimate D2E/DX2 ! ! D9 D(2,1,13,16) -56.476 estimate D2E/DX2 ! ! D10 D(3,1,13,12) 66.4299 estimate D2E/DX2 ! ! D11 D(3,1,13,15) -56.4975 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -172.2222 estimate D2E/DX2 ! ! D13 D(4,1,13,12) -54.9185 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -177.8459 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 66.4294 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -177.7602 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 35.805 estimate D2E/DX2 ! ! D18 D(1,4,5,9) -68.4435 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -18.0807 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -164.5154 estimate D2E/DX2 ! ! D21 D(6,4,5,9) 91.236 estimate D2E/DX2 ! ! D22 D(4,5,9,10) 177.8263 estimate D2E/DX2 ! ! D23 D(4,5,9,11) -66.4149 estimate D2E/DX2 ! ! D24 D(4,5,9,12) 54.9671 estimate D2E/DX2 ! ! D25 D(7,5,9,10) -59.2541 estimate D2E/DX2 ! ! D26 D(7,5,9,11) 56.5047 estimate D2E/DX2 ! ! D27 D(7,5,9,12) 177.8866 estimate D2E/DX2 ! ! D28 D(8,5,9,10) 56.4708 estimate D2E/DX2 ! ! D29 D(8,5,9,11) 172.2297 estimate D2E/DX2 ! ! D30 D(8,5,9,12) -66.3884 estimate D2E/DX2 ! ! D31 D(5,9,12,13) -68.4344 estimate D2E/DX2 ! ! D32 D(5,9,12,14) 91.2567 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -177.7011 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -18.01 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 35.8425 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -164.4665 estimate D2E/DX2 ! ! D37 D(9,12,13,1) 68.4377 estimate D2E/DX2 ! ! D38 D(9,12,13,15) 177.7765 estimate D2E/DX2 ! ! D39 D(9,12,13,16) -35.8219 estimate D2E/DX2 ! ! D40 D(14,12,13,1) -91.2499 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 18.0888 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 164.4905 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982800 1.201946 -0.256476 2 1 0 1.310892 2.119771 0.199266 3 1 0 0.829223 1.275105 -1.317165 4 6 0 1.412680 -0.006591 0.277424 5 6 0 0.971450 -1.210598 -0.256839 6 1 0 1.804797 -0.008488 1.279285 7 1 0 1.290874 -2.131855 0.198191 8 1 0 0.816228 -1.281879 -1.317436 9 6 0 -0.983050 -1.201849 0.256937 10 1 0 -1.310885 -2.119568 -0.199262 11 1 0 -0.829163 -1.275225 1.317546 12 6 0 -1.412581 0.006353 -0.277385 13 6 0 -0.971291 1.210754 0.256450 14 1 0 -1.804655 0.007856 -1.279264 15 1 0 -1.290796 2.131800 -0.198914 16 1 0 -0.816562 1.282392 1.317089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801396 0.000000 4 C 1.389391 2.130231 2.127412 0.000000 5 C 2.412571 3.378552 2.706148 1.389156 0.000000 6 H 2.121177 2.437185 3.056290 1.075865 2.121135 7 H 3.378737 4.251673 3.757233 2.130226 1.076010 8 H 2.706062 3.757167 2.557017 2.127368 1.074263 9 C 3.147442 4.037159 3.449265 2.677421 2.020919 10 H 4.036920 5.000453 4.165762 3.479901 2.457355 11 H 3.449222 4.166099 4.024441 2.777975 2.392712 12 C 2.677262 3.480092 2.777870 2.879250 2.676751 13 C 2.020307 2.457222 2.392124 2.676880 3.146530 14 H 3.200289 4.043868 2.923127 3.574176 3.199491 15 H 2.457067 2.632009 2.545367 3.479712 4.036426 16 H 2.391711 2.544954 3.106116 2.777031 3.448077 6 7 8 9 10 6 H 0.000000 7 H 2.437533 0.000000 8 H 3.056428 1.801353 0.000000 9 C 3.200218 2.457457 2.392166 0.000000 10 H 4.043542 2.631971 2.544925 1.076012 0.000000 11 H 2.922983 2.545845 3.106523 1.074224 1.801576 12 C 3.574208 3.479479 2.776479 1.389154 2.129785 13 C 3.199907 4.036560 3.447544 2.412632 3.378467 14 H 4.424317 4.042714 2.921284 2.120928 2.436421 15 H 4.043340 5.000147 4.164594 3.378716 4.251415 16 H 2.922212 4.165369 4.022712 2.706122 3.757261 11 12 13 14 15 11 H 0.000000 12 C 2.127586 0.000000 13 C 2.706698 1.389352 0.000000 14 H 3.056355 1.075865 2.121291 0.000000 15 H 3.757735 2.130379 1.075995 2.437693 0.000000 16 H 2.557648 2.127407 1.074257 3.056439 1.801293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982799 1.201947 -0.256476 2 1 0 1.310891 2.119772 0.199266 3 1 0 0.829222 1.275106 -1.317165 4 6 0 1.412680 -0.006590 0.277424 5 6 0 0.971451 -1.210597 -0.256839 6 1 0 1.804797 -0.008487 1.279285 7 1 0 1.290875 -2.131854 0.198191 8 1 0 0.816229 -1.281878 -1.317436 9 6 0 -0.983049 -1.201850 0.256937 10 1 0 -1.310884 -2.119569 -0.199262 11 1 0 -0.829162 -1.275225 1.317546 12 6 0 -1.412581 0.006352 -0.277385 13 6 0 -0.971292 1.210753 0.256450 14 1 0 -1.804655 0.007855 -1.279264 15 1 0 -1.290797 2.131799 -0.198914 16 1 0 -0.816563 1.282392 1.317089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901503 4.0331834 2.4710945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7473988597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322253 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03224 -0.95523 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52886 -0.50791 -0.50750 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14414 0.20670 0.28000 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32792 0.33099 0.34114 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57307 0.57365 0.87997 0.88830 0.89376 Alpha virt. eigenvalues -- 0.93602 0.97947 0.98266 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12139 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40627 1.41959 1.43377 Alpha virt. eigenvalues -- 1.45964 1.48827 1.61275 1.62727 1.67669 Alpha virt. eigenvalues -- 1.77724 1.95830 2.00039 2.28260 2.30774 Alpha virt. eigenvalues -- 2.75354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372997 0.387635 0.397045 0.438262 -0.112760 -0.042403 2 H 0.387635 0.471809 -0.024089 -0.044479 0.003384 -0.002381 3 H 0.397045 -0.024089 0.474416 -0.049711 0.000557 0.002275 4 C 0.438262 -0.044479 -0.049711 5.303536 0.438666 0.407686 5 C -0.112760 0.003384 0.000557 0.438666 5.372970 -0.042392 6 H -0.042403 -0.002381 0.002275 0.407686 -0.042392 0.468786 7 H 0.003382 -0.000062 -0.000042 -0.044469 0.387638 -0.002380 8 H 0.000556 -0.000042 0.001852 -0.049720 0.397083 0.002275 9 C -0.018432 0.000187 0.000459 -0.055690 0.093075 0.000215 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010527 -0.000016 11 H 0.000458 -0.000011 -0.000005 -0.006377 -0.020957 0.000397 12 C -0.055740 0.001084 -0.006374 -0.052629 -0.055796 0.000009 13 C 0.093616 -0.010558 -0.021011 -0.055803 -0.018465 0.000221 14 H 0.000217 -0.000016 0.000397 0.000010 0.000220 0.000004 15 H -0.010567 -0.000290 -0.000565 0.001084 0.000187 -0.000016 16 H -0.021036 -0.000564 0.000961 -0.006383 0.000462 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000556 -0.018432 0.000187 0.000458 -0.055740 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000459 -0.000011 -0.000005 -0.006374 4 C -0.044469 -0.049720 -0.055690 0.001084 -0.006377 -0.052629 5 C 0.387638 0.397083 0.093075 -0.010527 -0.020957 -0.055796 6 H -0.002380 0.002275 0.000215 -0.000016 0.000397 0.000009 7 H 0.471763 -0.024102 -0.010526 -0.000291 -0.000564 0.001083 8 H -0.024102 0.474418 -0.020998 -0.000562 0.000957 -0.006395 9 C -0.010526 -0.020998 5.372966 0.387640 0.397077 0.438627 10 H -0.000291 -0.000562 0.387640 0.471831 -0.024076 -0.044557 11 H -0.000564 0.000957 0.397077 -0.024076 0.474254 -0.049664 12 C 0.001083 -0.006395 0.438627 -0.044557 -0.049664 5.303574 13 C 0.000187 0.000462 -0.112741 0.003387 0.000556 0.438274 14 H -0.000016 0.000397 -0.042425 -0.002386 0.002273 0.407701 15 H 0.000000 -0.000011 0.003381 -0.000062 -0.000042 -0.044445 16 H -0.000011 -0.000005 0.000560 -0.000042 0.001849 -0.049718 13 14 15 16 1 C 0.093616 0.000217 -0.010567 -0.021036 2 H -0.010558 -0.000016 -0.000290 -0.000564 3 H -0.021011 0.000397 -0.000565 0.000961 4 C -0.055803 0.000010 0.001084 -0.006383 5 C -0.018465 0.000220 0.000187 0.000462 6 H 0.000221 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000462 0.000397 -0.000011 -0.000005 9 C -0.112741 -0.042425 0.003381 0.000560 10 H 0.003387 -0.002386 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001849 12 C 0.438274 0.407701 -0.044445 -0.049718 13 C 5.372991 -0.042379 0.387628 0.397054 14 H -0.042379 0.468769 -0.002378 0.002275 15 H 0.387628 -0.002378 0.471792 -0.024098 16 H 0.397054 0.002275 -0.024098 0.474459 Mulliken charges: 1 1 C -0.433418 2 H 0.218391 3 H 0.223846 4 C -0.225066 5 C -0.433346 6 H 0.207324 7 H 0.218409 8 H 0.223835 9 C -0.433375 10 H 0.218401 11 H 0.223873 12 C -0.225035 13 C -0.433418 14 H 0.207338 15 H 0.218400 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008819 4 C -0.017742 5 C 0.008899 9 C 0.008899 12 C -0.017697 13 C 0.008822 Electronic spatial extent (au): = 569.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0007 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6401 ZZ= -36.8783 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3239 ZZ= 2.0857 XY= 0.0428 XZ= 2.0270 YZ= -0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0026 ZZZ= 0.0008 XYY= 0.0014 XXY= 0.0016 XXZ= 0.0000 XZZ= -0.0015 YZZ= -0.0028 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7103 YYYY= -308.2889 ZZZZ= -86.4789 XXXY= 0.2907 XXXZ= 13.2488 YYYX= 0.0800 YYYZ= -0.0512 ZZZX= 2.6544 ZZZY= -0.0164 XXYY= -111.5088 XXZZ= -73.4735 YYZZ= -68.8232 XXYZ= -0.0229 YYXZ= 4.0268 ZZXY= 0.0181 N-N= 2.317473988597D+02 E-N=-1.001835062266D+03 KE= 2.312262047181D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119310 -0.000056303 -0.000070275 2 1 0.000006227 -0.000002548 0.000009318 3 1 0.000000643 -0.000011608 -0.000007818 4 6 -0.000038384 0.000008820 0.000080112 5 6 0.000077736 -0.000044988 -0.000090088 6 1 -0.000002535 -0.000017566 -0.000001585 7 1 0.000002284 0.000029612 0.000023468 8 1 0.000008217 0.000030887 0.000014838 9 6 -0.000056357 0.000010925 -0.000028551 10 1 0.000005985 -0.000010597 0.000043659 11 1 0.000024740 0.000033748 -0.000003019 12 6 0.000008018 0.000025218 -0.000049693 13 6 0.000129434 0.000032926 0.000102832 14 1 0.000009374 0.000022087 -0.000000113 15 1 -0.000019715 -0.000024975 -0.000029801 16 1 -0.000036356 -0.000025636 0.000006717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129434 RMS 0.000044211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081372 RMS 0.000021241 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981610 1.201903 -0.256158 2 1 0 1.309434 2.119777 0.199678 3 1 0 0.827986 1.275088 -1.316838 4 6 0 1.412054 -0.006548 0.277525 5 6 0 0.971336 -1.210646 -0.256914 6 1 0 1.804218 -0.008384 1.279368 7 1 0 1.291072 -2.131856 0.197991 8 1 0 0.816060 -1.281900 -1.317505 9 6 0 -0.982936 -1.201898 0.257012 10 1 0 -1.311083 -2.119567 -0.199062 11 1 0 -0.828996 -1.275248 1.317615 12 6 0 -1.411954 0.006391 -0.277486 13 6 0 -0.970101 1.210700 0.256132 14 1 0 -1.804075 0.007955 -1.279346 15 1 0 -1.289338 2.131793 -0.199326 16 1 0 -0.815325 1.282364 1.316762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801420 0.000000 4 C 1.389407 2.130223 2.127374 0.000000 5 C 2.412571 3.378536 2.706079 1.389140 0.000000 6 H 2.121159 2.437132 3.056242 1.075865 2.121152 7 H 3.378752 4.251673 3.757184 2.130234 1.076010 8 H 2.706130 3.757216 2.557017 2.127405 1.074263 9 C 3.146592 4.036306 3.448464 2.676800 2.020736 10 H 4.036318 4.999814 4.165180 3.479577 2.457421 11 H 3.448381 4.165196 4.023698 2.777353 2.392594 12 C 2.675603 3.478511 2.776181 2.878059 2.676130 13 C 2.017844 2.454768 2.389874 2.675222 3.145681 14 H 3.198823 4.042431 2.921435 3.573170 3.198947 15 H 2.454614 2.629251 2.542801 3.478132 4.035574 16 H 2.389462 2.542388 3.104251 2.775342 3.447276 6 7 8 9 10 6 H 0.000000 7 H 2.437587 0.000000 8 H 3.056476 1.801330 0.000000 9 C 3.199674 2.457523 2.392047 0.000000 10 H 4.043260 2.632301 2.545061 1.076012 0.000000 11 H 2.922366 2.545981 3.106462 1.074224 1.801553 12 C 3.573203 3.479156 2.775857 1.389138 2.129794 13 C 3.198441 4.035959 3.446703 2.412632 3.378484 14 H 4.423468 4.042432 2.920667 2.120945 2.436474 15 H 4.041903 4.999508 4.163691 3.378701 4.251416 16 H 2.920520 4.164788 4.021969 2.706053 3.757212 11 12 13 14 15 11 H 0.000000 12 C 2.127624 0.000000 13 C 2.706768 1.389368 0.000000 14 H 3.056403 1.075865 2.121274 0.000000 15 H 3.757785 2.130370 1.075995 2.437639 0.000000 16 H 2.557649 2.127370 1.074257 3.056391 1.801316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981723 1.201823 -0.256158 2 1 0 1.309632 2.119667 0.199678 3 1 0 0.828106 1.275023 -1.316838 4 6 0 1.412053 -0.006668 0.277525 5 6 0 0.971222 -1.210724 -0.256914 6 1 0 1.804218 -0.008541 1.279368 7 1 0 1.290872 -2.131965 0.197991 8 1 0 0.815940 -1.281964 -1.317505 9 6 0 -0.983049 -1.201793 0.257012 10 1 0 -1.311281 -2.119432 -0.199063 11 1 0 -0.829115 -1.275158 1.317615 12 6 0 -1.411954 0.006535 -0.277486 13 6 0 -0.969988 1.210803 0.256132 14 1 0 -1.804075 0.008136 -1.279346 15 1 0 -1.289138 2.131926 -0.199326 16 1 0 -0.815205 1.282453 1.316762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902344 4.0370977 2.4725394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7903976637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000047 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322221 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291660 0.000089140 -0.000156162 2 1 0.000066370 -0.000003756 -0.000019077 3 1 0.000110160 0.000004040 -0.000033324 4 6 0.000132377 -0.000286406 0.000078344 5 6 0.000321909 0.000093472 -0.000060848 6 1 -0.000004811 -0.000027586 -0.000000722 7 1 -0.000015276 0.000030563 0.000038673 8 1 -0.000008087 0.000034992 0.000023000 9 6 -0.000299236 0.000151707 -0.000057870 10 1 0.000023499 -0.000009783 0.000028483 11 1 0.000041153 0.000037732 -0.000011164 12 6 -0.000165422 -0.000268402 -0.000047878 13 6 0.000303157 0.000176828 0.000188623 14 1 0.000011614 0.000012046 -0.000000997 15 1 -0.000079956 -0.000025625 -0.000001366 16 1 -0.000145789 -0.000008965 0.000032285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321909 RMS 0.000126921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239518 RMS 0.000058368 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071754 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982914 1.201897 -0.256401 2 1 0 1.310694 2.119771 0.199465 3 1 0 0.829390 1.275082 -1.317096 4 6 0 1.413307 -0.006553 0.277323 5 6 0 0.972639 -1.210652 -0.257157 6 1 0 1.805377 -0.008389 1.279202 7 1 0 1.292332 -2.131862 0.197778 8 1 0 0.817465 -1.281906 -1.317763 9 6 0 -0.984240 -1.201892 0.257255 10 1 0 -1.312343 -2.119562 -0.198850 11 1 0 -0.830400 -1.275241 1.317873 12 6 0 -1.413207 0.006396 -0.277284 13 6 0 -0.971405 1.210706 0.256375 14 1 0 -1.805234 0.007960 -1.279181 15 1 0 -1.290598 2.131798 -0.199114 16 1 0 -0.816729 1.282371 1.317020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801420 0.000000 4 C 1.389407 2.130223 2.127374 0.000000 5 C 2.412571 3.378536 2.706079 1.389140 0.000000 6 H 2.121159 2.437132 3.056242 1.075865 2.121152 7 H 3.378752 4.251673 3.757184 2.130234 1.076010 8 H 2.706130 3.757216 2.557017 2.127405 1.074263 9 C 3.148291 4.037761 3.450107 2.679080 2.023382 10 H 4.037772 5.001093 4.166666 3.481482 2.459810 11 H 3.450023 4.166681 4.025185 2.779665 2.394962 12 C 2.677883 3.480414 2.778492 2.880441 2.678409 13 C 2.020490 2.457156 2.392242 2.677501 3.147380 14 H 3.200833 4.044150 2.923744 3.575181 3.200957 15 H 2.457001 2.631679 2.545231 3.480035 4.037027 16 H 2.391829 2.544818 3.106177 2.777653 3.448918 6 7 8 9 10 6 H 0.000000 7 H 2.437587 0.000000 8 H 3.056476 1.801330 0.000000 9 C 3.201685 2.459911 2.394415 0.000000 10 H 4.044980 2.634730 2.547492 1.076012 0.000000 11 H 2.924676 2.548412 3.108389 1.074224 1.801553 12 C 3.575213 3.481060 2.778168 1.389138 2.129794 13 C 3.200451 4.037413 3.448345 2.412632 3.378484 14 H 4.425167 4.044152 2.922976 2.120945 2.436474 15 H 4.043622 5.000785 4.165176 3.378701 4.251416 16 H 2.922829 4.166273 4.023455 2.706053 3.757211 11 12 13 14 15 11 H 0.000000 12 C 2.127624 0.000000 13 C 2.706768 1.389368 0.000000 14 H 3.056403 1.075865 2.121274 0.000000 15 H 3.757785 2.130370 1.075995 2.437639 0.000000 16 H 2.557649 2.127370 1.074257 3.056391 1.801316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982807 1.201997 -0.256401 2 1 0 1.310505 2.119901 0.199465 3 1 0 0.829277 1.275168 -1.317096 4 6 0 1.413307 -0.006415 0.277323 5 6 0 0.972747 -1.210553 -0.257157 6 1 0 1.805377 -0.008216 1.279202 7 1 0 1.292523 -2.131734 0.197778 8 1 0 0.817579 -1.281821 -1.317763 9 6 0 -0.984133 -1.201967 0.257255 10 1 0 -1.312154 -2.119667 -0.198850 11 1 0 -0.830286 -1.275303 1.317873 12 6 0 -1.413208 0.006282 -0.277284 13 6 0 -0.971513 1.210632 0.256375 14 1 0 -1.805234 0.007811 -1.279181 15 1 0 -1.290788 2.131696 -0.199114 16 1 0 -0.816844 1.282310 1.317020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900671 4.0292726 2.4696504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7044536037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000029 -0.000091 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321965 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361894 0.000084255 -0.000099554 2 1 0.000023767 -0.000001727 -0.000005850 3 1 0.000017017 -0.000007575 -0.000015950 4 6 -0.000211374 -0.000284562 0.000081753 5 6 0.000252194 0.000098884 -0.000004932 6 1 -0.000000232 -0.000027600 -0.000002494 7 1 -0.000057409 0.000028946 0.000051728 8 1 -0.000100650 0.000047482 0.000040193 9 6 -0.000229489 0.000156403 -0.000113862 10 1 0.000065611 -0.000011796 0.000015462 11 1 0.000133670 0.000049329 -0.000028291 12 6 0.000178401 -0.000269831 -0.000051295 13 6 0.000373291 0.000171184 0.000132078 14 1 0.000007048 0.000012071 0.000000770 15 1 -0.000037296 -0.000024000 -0.000014617 16 1 -0.000052656 -0.000021463 0.000014862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373291 RMS 0.000128417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291104 RMS 0.000062503 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05048 0.00812 0.01515 0.02043 0.02297 Eigenvalues --- 0.02377 0.03458 0.04455 0.05988 0.06168 Eigenvalues --- 0.06172 0.06541 0.07007 0.07080 0.07344 Eigenvalues --- 0.07734 0.07983 0.07992 0.08507 0.09155 Eigenvalues --- 0.09237 0.10828 0.11493 0.14738 0.14762 Eigenvalues --- 0.15114 0.16960 0.22074 0.36481 0.36481 Eigenvalues --- 0.36483 0.36484 0.36499 0.36499 0.36697 Eigenvalues --- 0.36698 0.36700 0.36704 0.43196 0.47125 Eigenvalues --- 0.47447 0.47544 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 0.60440 -0.59108 0.10641 0.10637 -0.10434 A12 R3 R13 R12 R5 1 -0.10427 0.10009 0.10008 -0.09904 -0.09904 RFO step: Lambda0=1.577296213D-07 Lambda=-4.44983460D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042436 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R3 2.62557 -0.00001 0.00000 -0.00022 -0.00022 2.62535 R4 3.81783 -0.00008 0.00000 0.00066 0.00066 3.81848 R5 2.62512 -0.00005 0.00000 0.00011 0.00011 2.62523 R6 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R7 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R8 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81898 0.00003 0.00000 -0.00141 -0.00141 3.81757 R10 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R11 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R12 2.62512 0.00000 0.00000 0.00021 0.00021 2.62533 R13 2.62549 -0.00003 0.00000 -0.00025 -0.00025 2.62524 R14 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 A1 1.98637 0.00001 0.00000 0.00016 0.00016 1.98652 A2 2.07701 -0.00002 0.00000 -0.00006 -0.00006 2.07695 A3 1.75552 -0.00003 0.00000 -0.00012 -0.00012 1.75540 A4 2.07475 0.00001 0.00000 0.00009 0.00009 2.07484 A5 1.68314 0.00002 0.00000 -0.00001 -0.00001 1.68313 A6 1.77776 0.00002 0.00000 -0.00020 -0.00020 1.77757 A7 2.10347 -0.00001 0.00000 -0.00030 -0.00030 2.10317 A8 2.06251 0.00001 0.00000 0.00027 0.00027 2.06278 A9 2.06278 0.00000 0.00000 0.00010 0.00010 2.06288 A10 2.07731 -0.00002 0.00000 -0.00025 -0.00025 2.07707 A11 2.07500 0.00001 0.00000 -0.00018 -0.00018 2.07482 A12 1.77793 -0.00004 0.00000 -0.00012 -0.00012 1.77781 A13 1.98623 0.00002 0.00000 0.00020 0.00020 1.98643 A14 1.75514 0.00003 0.00000 0.00010 0.00010 1.75524 A15 1.68257 0.00001 0.00000 0.00045 0.00045 1.68302 A16 1.75502 -0.00001 0.00000 0.00011 0.00011 1.75513 A17 1.68320 -0.00001 0.00000 0.00002 0.00002 1.68322 A18 1.77728 0.00002 0.00000 0.00041 0.00041 1.77769 A19 1.98667 0.00000 0.00000 -0.00014 -0.00014 1.98653 A20 2.07660 0.00002 0.00000 0.00034 0.00034 2.07694 A21 2.07541 -0.00002 0.00000 -0.00053 -0.00053 2.07488 A22 2.10361 -0.00002 0.00000 -0.00036 -0.00036 2.10324 A23 2.06245 0.00003 0.00000 0.00033 0.00033 2.06278 A24 2.06275 0.00000 0.00000 0.00006 0.00006 2.06281 A25 1.77816 -0.00002 0.00000 -0.00056 -0.00056 1.77760 A26 1.75534 0.00002 0.00000 0.00008 0.00008 1.75542 A27 1.68267 0.00004 0.00000 0.00032 0.00032 1.68299 A28 2.07730 -0.00003 0.00000 -0.00025 -0.00025 2.07705 A29 2.07478 0.00000 0.00000 0.00004 0.00004 2.07483 A30 1.98616 0.00002 0.00000 0.00033 0.00033 1.98649 D1 3.10223 0.00002 0.00000 0.00031 0.00031 3.10254 D2 0.31524 0.00001 0.00000 0.00009 0.00009 0.31533 D3 -0.62591 0.00001 0.00000 0.00072 0.00072 -0.62519 D4 2.87029 0.00000 0.00000 0.00049 0.00049 2.87078 D5 1.19407 0.00005 0.00000 0.00061 0.00061 1.19468 D6 -1.59292 0.00004 0.00000 0.00039 0.00039 -1.59253 D7 -3.10361 -0.00001 0.00000 -0.00066 -0.00066 -3.10427 D8 1.03409 0.00002 0.00000 -0.00022 -0.00022 1.03387 D9 -0.98569 -0.00001 0.00000 -0.00066 -0.00066 -0.98635 D10 1.15942 -0.00002 0.00000 -0.00079 -0.00079 1.15863 D11 -0.98607 0.00002 0.00000 -0.00035 -0.00035 -0.98642 D12 -3.00584 -0.00001 0.00000 -0.00079 -0.00079 -3.00664 D13 -0.95851 -0.00004 0.00000 -0.00084 -0.00084 -0.95934 D14 -3.10400 0.00000 0.00000 -0.00040 -0.00040 -3.10439 D15 1.15941 -0.00003 0.00000 -0.00084 -0.00084 1.15858 D16 -3.10250 0.00001 0.00000 -0.00022 -0.00022 -3.10272 D17 0.62492 0.00000 0.00000 0.00012 0.00012 0.62504 D18 -1.19456 0.00000 0.00000 -0.00028 -0.00028 -1.19484 D19 -0.31557 0.00002 0.00000 0.00004 0.00004 -0.31553 D20 -2.87134 0.00001 0.00000 0.00038 0.00038 -2.87096 D21 1.59237 0.00002 0.00000 -0.00002 -0.00002 1.59235 D22 3.10365 0.00003 0.00000 0.00065 0.00065 3.10430 D23 -1.15916 0.00002 0.00000 0.00053 0.00053 -1.15863 D24 0.95936 0.00000 0.00000 0.00009 0.00009 0.95944 D25 -1.03418 0.00000 0.00000 0.00037 0.00037 -1.03381 D26 0.98619 0.00000 0.00000 0.00026 0.00026 0.98645 D27 3.10471 -0.00002 0.00000 -0.00018 -0.00018 3.10452 D28 0.98560 0.00003 0.00000 0.00072 0.00072 0.98632 D29 3.00597 0.00002 0.00000 0.00061 0.00061 3.00658 D30 -1.15870 0.00000 0.00000 0.00016 0.00016 -1.15853 D31 -1.19440 -0.00002 0.00000 -0.00039 -0.00039 -1.19480 D32 1.59273 -0.00001 0.00000 -0.00028 -0.00028 1.59245 D33 -3.10147 -0.00002 0.00000 -0.00094 -0.00094 -3.10240 D34 -0.31433 -0.00001 0.00000 -0.00083 -0.00083 -0.31516 D35 0.62557 -0.00002 0.00000 -0.00030 -0.00030 0.62527 D36 -2.87048 -0.00002 0.00000 -0.00019 -0.00019 -2.87067 D37 1.19446 0.00001 0.00000 0.00026 0.00026 1.19472 D38 3.10278 0.00001 0.00000 -0.00012 -0.00012 3.10267 D39 -0.62521 -0.00001 0.00000 0.00021 0.00021 -0.62500 D40 -1.59261 0.00000 0.00000 0.00010 0.00010 -1.59252 D41 0.31571 -0.00001 0.00000 -0.00028 -0.00028 0.31543 D42 2.87090 -0.00003 0.00000 0.00005 0.00005 2.87095 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.436256D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0203 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0209 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3894 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.004 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8744 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4368 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8584 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5199 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1731 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1887 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0214 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8885 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.868 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8028 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.562 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4041 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5553 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4401 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8307 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8277 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.9803 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9121 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.528 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1697 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8812 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5733 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4101 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0204 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8763 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.7987 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7445 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0619 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8618 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4556 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4149 -DE/DX = 0.0001 ! ! D6 D(13,1,4,6) -91.2677 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.8238 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 59.2487 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.476 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 66.4299 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.4975 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -172.2222 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.9185 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.8459 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 66.4294 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7602 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.805 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4435 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0807 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.5154 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 91.236 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.8263 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -66.4149 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.9671 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -59.2541 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.5047 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.8866 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.4708 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 172.2297 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -66.3884 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4344 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2567 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.7011 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -18.01 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 35.8425 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -164.4665 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4377 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.7765 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -35.8219 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -91.2499 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 18.0888 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 164.4905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982914 1.201897 -0.256401 2 1 0 1.310694 2.119771 0.199465 3 1 0 0.829390 1.275082 -1.317096 4 6 0 1.413307 -0.006553 0.277323 5 6 0 0.972639 -1.210652 -0.257157 6 1 0 1.805377 -0.008389 1.279202 7 1 0 1.292332 -2.131862 0.197778 8 1 0 0.817465 -1.281906 -1.317763 9 6 0 -0.984240 -1.201892 0.257255 10 1 0 -1.312343 -2.119562 -0.198850 11 1 0 -0.830400 -1.275241 1.317873 12 6 0 -1.413207 0.006396 -0.277284 13 6 0 -0.971405 1.210706 0.256375 14 1 0 -1.805234 0.007960 -1.279181 15 1 0 -1.290598 2.131798 -0.199114 16 1 0 -0.816729 1.282371 1.317020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801420 0.000000 4 C 1.389407 2.130223 2.127374 0.000000 5 C 2.412571 3.378536 2.706079 1.389140 0.000000 6 H 2.121159 2.437132 3.056242 1.075865 2.121152 7 H 3.378752 4.251673 3.757184 2.130234 1.076010 8 H 2.706130 3.757216 2.557017 2.127405 1.074263 9 C 3.148291 4.037761 3.450107 2.679080 2.023382 10 H 4.037772 5.001093 4.166666 3.481482 2.459810 11 H 3.450023 4.166681 4.025185 2.779665 2.394962 12 C 2.677883 3.480414 2.778492 2.880441 2.678409 13 C 2.020490 2.457156 2.392242 2.677501 3.147380 14 H 3.200833 4.044150 2.923744 3.575181 3.200957 15 H 2.457001 2.631679 2.545231 3.480035 4.037027 16 H 2.391829 2.544818 3.106177 2.777653 3.448918 6 7 8 9 10 6 H 0.000000 7 H 2.437587 0.000000 8 H 3.056476 1.801330 0.000000 9 C 3.201685 2.459911 2.394415 0.000000 10 H 4.044980 2.634730 2.547492 1.076012 0.000000 11 H 2.924676 2.548412 3.108389 1.074224 1.801553 12 C 3.575213 3.481060 2.778168 1.389138 2.129794 13 C 3.200451 4.037413 3.448345 2.412632 3.378484 14 H 4.425167 4.044152 2.922976 2.120945 2.436474 15 H 4.043622 5.000785 4.165176 3.378701 4.251416 16 H 2.922829 4.166273 4.023455 2.706053 3.757211 11 12 13 14 15 11 H 0.000000 12 C 2.127624 0.000000 13 C 2.706768 1.389368 0.000000 14 H 3.056403 1.075865 2.121274 0.000000 15 H 3.757785 2.130370 1.075995 2.437639 0.000000 16 H 2.557649 2.127370 1.074257 3.056391 1.801316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982807 1.201997 -0.256401 2 1 0 1.310505 2.119901 0.199465 3 1 0 0.829277 1.275168 -1.317096 4 6 0 1.413307 -0.006415 0.277323 5 6 0 0.972747 -1.210553 -0.257157 6 1 0 1.805377 -0.008216 1.279202 7 1 0 1.292523 -2.131734 0.197778 8 1 0 0.817579 -1.281821 -1.317763 9 6 0 -0.984133 -1.201967 0.257255 10 1 0 -1.312154 -2.119667 -0.198850 11 1 0 -0.830286 -1.275303 1.317873 12 6 0 -1.413208 0.006282 -0.277284 13 6 0 -0.971513 1.210632 0.256375 14 1 0 -1.805234 0.007811 -1.279181 15 1 0 -1.290788 2.131696 -0.199114 16 1 0 -0.816844 1.282310 1.317020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900671 4.0292726 2.4696504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15041 Alpha occ. eigenvalues -- -11.15040 -1.10036 -1.03231 -0.95506 -0.87213 Alpha occ. eigenvalues -- -0.76455 -0.74759 -0.65464 -0.63086 -0.60676 Alpha occ. eigenvalues -- -0.57229 -0.52883 -0.50789 -0.50742 -0.50307 Alpha occ. eigenvalues -- -0.47894 -0.33685 -0.28125 Alpha virt. eigenvalues -- 0.14426 0.20632 0.28003 0.28796 0.30972 Alpha virt. eigenvalues -- 0.32791 0.33097 0.34097 0.37753 0.38029 Alpha virt. eigenvalues -- 0.38459 0.38815 0.41867 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57368 0.87989 0.88817 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97951 0.98271 1.06961 1.07125 Alpha virt. eigenvalues -- 1.07487 1.09171 1.12140 1.14676 1.20017 Alpha virt. eigenvalues -- 1.26108 1.28957 1.29582 1.31536 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40621 1.41951 1.43374 Alpha virt. eigenvalues -- 1.45951 1.48826 1.61269 1.62701 1.67649 Alpha virt. eigenvalues -- 1.77698 1.95749 1.99995 2.28251 2.30683 Alpha virt. eigenvalues -- 2.75277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372796 0.387639 0.397013 0.437825 -0.112730 -0.042418 2 H 0.387639 0.471863 -0.024080 -0.044482 0.003383 -0.002380 3 H 0.397013 -0.024080 0.474431 -0.049715 0.000555 0.002276 4 C 0.437825 -0.044482 -0.049715 5.303137 0.439101 0.407667 5 C -0.112730 0.003383 0.000555 0.439101 5.371729 -0.042367 6 H -0.042418 -0.002380 0.002276 0.407667 -0.042367 0.468783 7 H 0.003382 -0.000062 -0.000042 -0.044495 0.387634 -0.002382 8 H 0.000547 -0.000041 0.001853 -0.049752 0.397064 0.002275 9 C -0.018429 0.000187 0.000459 -0.055354 0.092831 0.000213 10 H 0.000186 0.000000 -0.000011 0.001071 -0.010422 -0.000016 11 H 0.000456 -0.000011 -0.000005 -0.006341 -0.020779 0.000393 12 C -0.055645 0.001083 -0.006348 -0.052419 -0.055460 0.000008 13 C 0.094150 -0.010597 -0.020999 -0.055708 -0.018462 0.000221 14 H 0.000217 -0.000016 0.000396 0.000009 0.000217 0.000004 15 H -0.010606 -0.000287 -0.000565 0.001083 0.000187 -0.000016 16 H -0.021024 -0.000564 0.000961 -0.006357 0.000461 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000547 -0.018429 0.000186 0.000456 -0.055645 2 H -0.000062 -0.000041 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000459 -0.000011 -0.000005 -0.006348 4 C -0.044495 -0.049752 -0.055354 0.001071 -0.006341 -0.052419 5 C 0.387634 0.397064 0.092831 -0.010422 -0.020779 -0.055460 6 H -0.002382 0.002275 0.000213 -0.000016 0.000393 0.000008 7 H 0.471837 -0.024137 -0.010422 -0.000286 -0.000555 0.001071 8 H -0.024137 0.474422 -0.020820 -0.000554 0.000946 -0.006360 9 C -0.010422 -0.020820 5.371726 0.387636 0.397058 0.439062 10 H -0.000286 -0.000554 0.387636 0.471904 -0.024111 -0.044583 11 H -0.000555 0.000946 0.397058 -0.024111 0.474259 -0.049696 12 C 0.001071 -0.006360 0.439062 -0.044583 -0.049696 5.303174 13 C 0.000186 0.000459 -0.112711 0.003387 0.000548 0.437838 14 H -0.000016 0.000394 -0.042400 -0.002388 0.002274 0.407682 15 H 0.000000 -0.000011 0.003381 -0.000062 -0.000042 -0.044448 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001850 -0.049722 13 14 15 16 1 C 0.094150 0.000217 -0.010606 -0.021024 2 H -0.010597 -0.000016 -0.000287 -0.000564 3 H -0.020999 0.000396 -0.000565 0.000961 4 C -0.055708 0.000009 0.001083 -0.006357 5 C -0.018462 0.000217 0.000187 0.000461 6 H 0.000221 0.000004 -0.000016 0.000397 7 H 0.000186 -0.000016 0.000000 -0.000011 8 H 0.000459 0.000394 -0.000011 -0.000005 9 C -0.112711 -0.042400 0.003381 0.000558 10 H 0.003387 -0.002388 -0.000062 -0.000042 11 H 0.000548 0.002274 -0.000042 0.001850 12 C 0.437838 0.407682 -0.044448 -0.049722 13 C 5.372789 -0.042394 0.387632 0.397022 14 H -0.042394 0.468766 -0.002377 0.002275 15 H 0.387632 -0.002377 0.471846 -0.024089 16 H 0.397022 0.002275 -0.024089 0.474473 Mulliken charges: 1 1 C -0.433360 2 H 0.218366 3 H 0.223822 4 C -0.225269 5 C -0.432943 6 H 0.207342 7 H 0.218297 8 H 0.223720 9 C -0.432973 10 H 0.218289 11 H 0.223758 12 C -0.225238 13 C -0.433361 14 H 0.207357 15 H 0.218376 16 H 0.223816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008828 4 C -0.017927 5 C 0.009074 9 C 0.009074 12 C -0.017881 13 C 0.008831 Electronic spatial extent (au): = 570.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3660 YY= -35.6426 ZZ= -36.8773 XY= 0.0420 XZ= 2.0254 YZ= -0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4040 YY= 3.3194 ZZ= 2.0847 XY= 0.0420 XZ= 2.0254 YZ= -0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0058 ZZZ= 0.0008 XYY= 0.0015 XXY= -0.0073 XXZ= 0.0000 XZZ= -0.0015 YZZ= -0.0036 YYZ= -0.0003 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0616 YYYY= -308.3049 ZZZZ= -86.4816 XXXY= 0.2854 XXXZ= 13.2859 YYYX= 0.0782 YYYZ= -0.0502 ZZZX= 2.6726 ZZZY= -0.0163 XXYY= -111.5523 XXZZ= -73.5244 YYZZ= -68.8239 XXYZ= -0.0226 YYXZ= 4.0293 ZZXY= 0.0179 N-N= 2.317044536037D+02 E-N=-1.001747886778D+03 KE= 2.312242509305D+02 1\1\GINC-DYN1210-65\FTS\RHF\3-21G\C6H10\TC1309\04-Feb-2014\0\\# opt=(t s,modredundant) freq rhf/3-21g geom=connectivity\\Title Card Required\ \0,1\C,0.9829138648,1.2018970327,-0.2564013505\H,1.3106942478,2.119771 4239,0.1994653891\H,0.8293904121,1.2750821205,-1.3170963026\C,1.413306 89,-0.006553364,0.2773228779\C,0.9726394451,-1.2106516411,-0.257157345 4\H,1.8053766309,-0.0083891856,1.2792024873\H,1.2923323126,-2.13186192 54,0.1977784031\H,0.8174647058,-1.2819064917,-1.3177630182\C,-0.984239 9683,-1.2018918987,0.2572553349\H,-1.3123433361,-2.1195617466,-0.19884 95959\H,-0.8304001192,-1.2752413522,1.3178730113\C,-1.4132073877,0.006 3962021,-0.2772837439\C,-0.9714052458,1.2107059477,0.2563753459\H,-1.8 052337299,0.0079599035,-1.2791813\H,-1.2905982253,2.131798396,-0.19911 35071\H,-0.8167294968,1.282370579,1.3170203139\\Version=EM64M-G09RevD. 01\State=1-A\HF=-231.619322\RMSD=2.328e-09\RMSF=1.284e-04\Dipole=-0.00 00902,-0.0001282,-0.0000442\Quadrupole=-4.017755,2.4678685,1.5498865,0 .0318043,1.5058435,-0.006606\PG=C01 [X(C6H10)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 19.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 12:17:49 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "chair_optfreq_berny_part_d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9829138648,1.2018970327,-0.2564013505 H,0,1.3106942478,2.1197714239,0.1994653891 H,0,0.8293904121,1.2750821205,-1.3170963026 C,0,1.41330689,-0.006553364,0.2773228779 C,0,0.9726394451,-1.2106516411,-0.2571573454 H,0,1.8053766309,-0.0083891856,1.2792024873 H,0,1.2923323126,-2.1318619254,0.1977784031 H,0,0.8174647058,-1.2819064917,-1.3177630182 C,0,-0.9842399683,-1.2018918987,0.2572553349 H,0,-1.3123433361,-2.1195617466,-0.1988495959 H,0,-0.8304001192,-1.2752413522,1.3178730113 C,0,-1.4132073877,0.0063962021,-0.2772837439 C,0,-0.9714052458,1.2107059477,0.2563753459 H,0,-1.8052337299,0.0079599035,-1.2791813 H,0,-1.2905982253,2.131798396,-0.1991135071 H,0,-0.8167294968,1.282370579,1.3170203139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0234 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8128 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0018 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5686 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8696 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4339 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8836 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5199 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1702 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1916 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0235 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8933 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8427 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8005 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5772 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4069 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5705 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.443 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8054 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8254 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9824 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9169 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.528 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1726 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1839 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.9064 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5581 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4073 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0183 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8714 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8009 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7518 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0686 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8624 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4544 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4249 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2583 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.8233 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.2482 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.4748 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.4322 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.4964 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.2194 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9168 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.8453 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.4316 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.753 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8044 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4336 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.074 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.5166 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2454 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.8269 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -66.4126 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9688 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -59.2547 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5058 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8872 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.472 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 172.2325 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -66.3862 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4244 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.266 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.6938 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -18.0034 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 35.8419 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -164.4677 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4477 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.7837 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -35.8225 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2405 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.0955 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.4893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982914 1.201897 -0.256401 2 1 0 1.310694 2.119771 0.199465 3 1 0 0.829390 1.275082 -1.317096 4 6 0 1.413307 -0.006553 0.277323 5 6 0 0.972639 -1.210652 -0.257157 6 1 0 1.805377 -0.008389 1.279202 7 1 0 1.292332 -2.131862 0.197778 8 1 0 0.817465 -1.281906 -1.317763 9 6 0 -0.984240 -1.201892 0.257255 10 1 0 -1.312343 -2.119562 -0.198850 11 1 0 -0.830400 -1.275241 1.317873 12 6 0 -1.413207 0.006396 -0.277284 13 6 0 -0.971405 1.210706 0.256375 14 1 0 -1.805234 0.007960 -1.279181 15 1 0 -1.290598 2.131798 -0.199114 16 1 0 -0.816729 1.282371 1.317020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801420 0.000000 4 C 1.389407 2.130223 2.127374 0.000000 5 C 2.412571 3.378536 2.706079 1.389140 0.000000 6 H 2.121159 2.437132 3.056242 1.075865 2.121152 7 H 3.378752 4.251673 3.757184 2.130234 1.076010 8 H 2.706130 3.757216 2.557017 2.127405 1.074263 9 C 3.148291 4.037761 3.450107 2.679080 2.023382 10 H 4.037772 5.001093 4.166666 3.481482 2.459810 11 H 3.450023 4.166681 4.025185 2.779665 2.394962 12 C 2.677883 3.480414 2.778492 2.880441 2.678409 13 C 2.020490 2.457156 2.392242 2.677501 3.147380 14 H 3.200833 4.044150 2.923744 3.575181 3.200957 15 H 2.457001 2.631679 2.545231 3.480035 4.037027 16 H 2.391829 2.544818 3.106177 2.777653 3.448918 6 7 8 9 10 6 H 0.000000 7 H 2.437587 0.000000 8 H 3.056476 1.801330 0.000000 9 C 3.201685 2.459911 2.394415 0.000000 10 H 4.044980 2.634730 2.547492 1.076012 0.000000 11 H 2.924676 2.548412 3.108389 1.074224 1.801553 12 C 3.575213 3.481060 2.778168 1.389138 2.129794 13 C 3.200451 4.037413 3.448345 2.412632 3.378484 14 H 4.425167 4.044152 2.922976 2.120945 2.436474 15 H 4.043622 5.000785 4.165176 3.378701 4.251416 16 H 2.922829 4.166273 4.023455 2.706053 3.757211 11 12 13 14 15 11 H 0.000000 12 C 2.127624 0.000000 13 C 2.706768 1.389368 0.000000 14 H 3.056403 1.075865 2.121274 0.000000 15 H 3.757785 2.130370 1.075995 2.437639 0.000000 16 H 2.557649 2.127370 1.074257 3.056391 1.801316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982807 1.201997 -0.256401 2 1 0 1.310505 2.119901 0.199465 3 1 0 0.829277 1.275168 -1.317096 4 6 0 1.413307 -0.006415 0.277323 5 6 0 0.972747 -1.210553 -0.257157 6 1 0 1.805377 -0.008216 1.279202 7 1 0 1.292523 -2.131734 0.197778 8 1 0 0.817579 -1.281821 -1.317763 9 6 0 -0.984133 -1.201967 0.257255 10 1 0 -1.312154 -2.119667 -0.198850 11 1 0 -0.830286 -1.275303 1.317873 12 6 0 -1.413208 0.006282 -0.277284 13 6 0 -0.971513 1.210632 0.256375 14 1 0 -1.805234 0.007811 -1.279181 15 1 0 -1.290788 2.131696 -0.199114 16 1 0 -0.816844 1.282310 1.317020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900671 4.0292726 2.4696504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7044536037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_optfreq_berny_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321965 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.21D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.88D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-06 8.62D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 8.12D-08 8.26D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-08 3.02D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.36D-10 4.28D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.21D-12 5.79D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 3.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.64 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15041 Alpha occ. eigenvalues -- -11.15040 -1.10036 -1.03231 -0.95506 -0.87213 Alpha occ. eigenvalues -- -0.76455 -0.74759 -0.65464 -0.63086 -0.60676 Alpha occ. eigenvalues -- -0.57229 -0.52883 -0.50789 -0.50742 -0.50307 Alpha occ. eigenvalues -- -0.47894 -0.33685 -0.28125 Alpha virt. eigenvalues -- 0.14426 0.20632 0.28003 0.28796 0.30972 Alpha virt. eigenvalues -- 0.32791 0.33097 0.34097 0.37753 0.38029 Alpha virt. eigenvalues -- 0.38459 0.38815 0.41867 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57368 0.87989 0.88817 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97951 0.98271 1.06961 1.07125 Alpha virt. eigenvalues -- 1.07487 1.09171 1.12140 1.14676 1.20017 Alpha virt. eigenvalues -- 1.26108 1.28957 1.29582 1.31536 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40621 1.41951 1.43374 Alpha virt. eigenvalues -- 1.45951 1.48826 1.61269 1.62701 1.67649 Alpha virt. eigenvalues -- 1.77698 1.95749 1.99995 2.28251 2.30683 Alpha virt. eigenvalues -- 2.75277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372796 0.387639 0.397013 0.437825 -0.112730 -0.042418 2 H 0.387639 0.471863 -0.024080 -0.044482 0.003383 -0.002380 3 H 0.397013 -0.024080 0.474431 -0.049715 0.000555 0.002276 4 C 0.437825 -0.044482 -0.049715 5.303137 0.439101 0.407667 5 C -0.112730 0.003383 0.000555 0.439101 5.371729 -0.042367 6 H -0.042418 -0.002380 0.002276 0.407667 -0.042367 0.468783 7 H 0.003382 -0.000062 -0.000042 -0.044495 0.387634 -0.002382 8 H 0.000547 -0.000041 0.001853 -0.049752 0.397064 0.002275 9 C -0.018429 0.000187 0.000459 -0.055354 0.092831 0.000213 10 H 0.000186 0.000000 -0.000011 0.001071 -0.010422 -0.000016 11 H 0.000456 -0.000011 -0.000005 -0.006341 -0.020779 0.000393 12 C -0.055645 0.001083 -0.006348 -0.052419 -0.055460 0.000008 13 C 0.094150 -0.010597 -0.020999 -0.055708 -0.018462 0.000221 14 H 0.000217 -0.000016 0.000396 0.000009 0.000217 0.000004 15 H -0.010606 -0.000287 -0.000565 0.001083 0.000187 -0.000016 16 H -0.021024 -0.000564 0.000961 -0.006357 0.000461 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000547 -0.018429 0.000186 0.000456 -0.055645 2 H -0.000062 -0.000041 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000459 -0.000011 -0.000005 -0.006348 4 C -0.044495 -0.049752 -0.055354 0.001071 -0.006341 -0.052419 5 C 0.387634 0.397064 0.092831 -0.010422 -0.020779 -0.055460 6 H -0.002382 0.002275 0.000213 -0.000016 0.000393 0.000008 7 H 0.471837 -0.024137 -0.010422 -0.000286 -0.000555 0.001071 8 H -0.024137 0.474422 -0.020820 -0.000554 0.000946 -0.006360 9 C -0.010422 -0.020820 5.371726 0.387636 0.397058 0.439062 10 H -0.000286 -0.000554 0.387636 0.471904 -0.024111 -0.044583 11 H -0.000555 0.000946 0.397058 -0.024111 0.474259 -0.049696 12 C 0.001071 -0.006360 0.439062 -0.044583 -0.049696 5.303174 13 C 0.000186 0.000459 -0.112711 0.003387 0.000548 0.437838 14 H -0.000016 0.000394 -0.042400 -0.002388 0.002274 0.407682 15 H 0.000000 -0.000011 0.003381 -0.000062 -0.000042 -0.044448 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001850 -0.049722 13 14 15 16 1 C 0.094150 0.000217 -0.010606 -0.021024 2 H -0.010597 -0.000016 -0.000287 -0.000564 3 H -0.020999 0.000396 -0.000565 0.000961 4 C -0.055708 0.000009 0.001083 -0.006357 5 C -0.018462 0.000217 0.000187 0.000461 6 H 0.000221 0.000004 -0.000016 0.000397 7 H 0.000186 -0.000016 0.000000 -0.000011 8 H 0.000459 0.000394 -0.000011 -0.000005 9 C -0.112711 -0.042400 0.003381 0.000558 10 H 0.003387 -0.002388 -0.000062 -0.000042 11 H 0.000548 0.002274 -0.000042 0.001850 12 C 0.437838 0.407682 -0.044448 -0.049722 13 C 5.372789 -0.042394 0.387632 0.397022 14 H -0.042394 0.468766 -0.002377 0.002275 15 H 0.387632 -0.002377 0.471846 -0.024089 16 H 0.397022 0.002275 -0.024089 0.474473 Mulliken charges: 1 1 C -0.433360 2 H 0.218366 3 H 0.223822 4 C -0.225269 5 C -0.432943 6 H 0.207342 7 H 0.218297 8 H 0.223720 9 C -0.432973 10 H 0.218289 11 H 0.223758 12 C -0.225238 13 C -0.433361 14 H 0.207357 15 H 0.218376 16 H 0.223816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008828 4 C -0.017927 5 C 0.009074 9 C 0.009074 12 C -0.017881 13 C 0.008831 APT charges: 1 1 C 0.084289 2 H 0.017695 3 H -0.009754 4 C -0.212018 5 C 0.084108 6 H 0.027399 7 H 0.017998 8 H -0.009713 9 C 0.084243 10 H 0.017923 11 H -0.009632 12 C -0.211977 13 C 0.084055 14 H 0.027392 15 H 0.017742 16 H -0.009752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092231 4 C -0.184618 5 C 0.092393 9 C 0.092535 12 C -0.184585 13 C 0.092045 Electronic spatial extent (au): = 570.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3660 YY= -35.6426 ZZ= -36.8773 XY= 0.0420 XZ= 2.0254 YZ= -0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4040 YY= 3.3194 ZZ= 2.0847 XY= 0.0420 XZ= 2.0254 YZ= -0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0058 ZZZ= 0.0008 XYY= 0.0015 XXY= -0.0073 XXZ= 0.0000 XZZ= -0.0015 YZZ= -0.0036 YYZ= -0.0003 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0616 YYYY= -308.3049 ZZZZ= -86.4816 XXXY= 0.2854 XXXZ= 13.2859 YYYX= 0.0782 YYYZ= -0.0502 ZZZX= 2.6726 ZZZY= -0.0163 XXYY= -111.5523 XXZZ= -73.5244 YYZZ= -68.8239 XXYZ= -0.0226 YYXZ= 4.0293 ZZXY= 0.0179 N-N= 2.317044536037D+02 E-N=-1.001747886777D+03 KE= 2.312242509302D+02 Exact polarizability: 64.191 0.043 70.976 5.781 -0.027 49.767 Approx polarizability: 63.881 0.037 69.236 7.382 -0.035 45.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8216 -0.0010 -0.0010 -0.0008 4.7626 9.4416 Low frequencies --- 10.7716 209.5017 394.8825 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0137578 2.5518031 0.4521308 Diagonal vibrational hyperpolarizability: -0.0161192 0.2675239 0.0004551 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8216 209.5016 394.8825 Red. masses -- 9.8796 2.2193 6.7590 Frc consts -- 3.8932 0.0574 0.6210 IR Inten -- 5.8040 1.5665 0.0002 Raman Activ -- 0.0090 0.0000 17.0126 Depolar (P) -- 0.2954 0.6805 0.3791 Depolar (U) -- 0.4560 0.8099 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.04 0.05 0.17 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 4 5 6 A A A Frequencies -- 418.8634 421.9218 496.8599 Red. masses -- 4.3691 1.9996 1.8040 Frc consts -- 0.4516 0.2097 0.2624 IR Inten -- 0.0117 6.3491 0.0000 Raman Activ -- 17.2501 0.0208 3.8910 Depolar (P) -- 0.7500 0.7497 0.5438 Depolar (U) -- 0.8571 0.8570 0.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.06 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.24 -0.04 0.19 -0.24 -0.09 -0.03 -0.36 -0.08 4 6 0.00 0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 6 1 0.02 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.04 -0.03 -0.01 -0.16 -0.05 -0.03 -0.28 8 1 -0.26 0.22 0.05 0.18 0.25 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.04 -0.03 0.01 -0.16 0.05 -0.04 0.28 11 1 -0.27 -0.21 0.05 0.17 -0.25 -0.09 0.03 0.36 0.08 12 6 0.01 -0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.02 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.06 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.24 -0.04 0.19 0.23 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.7201 574.2357 875.8874 Red. masses -- 1.5777 2.6370 1.6016 Frc consts -- 0.2589 0.5123 0.7239 IR Inten -- 1.2860 0.0000 170.2701 Raman Activ -- 0.0000 36.1151 0.0114 Depolar (P) -- 0.7179 0.7494 0.7218 Depolar (U) -- 0.8358 0.8567 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.02 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.12 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.35 0.03 -0.10 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 10 11 12 A A A Frequencies -- 876.3790 904.7688 909.2270 Red. masses -- 1.3910 1.1817 1.1444 Frc consts -- 0.6295 0.5699 0.5574 IR Inten -- 0.1872 30.1486 0.0330 Raman Activ -- 9.7796 0.0015 0.7368 Depolar (P) -- 0.7228 0.3958 0.7500 Depolar (U) -- 0.8391 0.5672 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.21 0.10 -0.25 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 4 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.32 0.02 -0.16 -0.42 0.02 0.16 -0.21 -0.10 0.25 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.28 0.19 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.32 -0.02 -0.16 0.42 0.02 -0.16 0.22 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1018.7053 1087.2432 1097.1687 Red. masses -- 1.2972 1.9473 1.2740 Frc consts -- 0.7932 1.3563 0.9036 IR Inten -- 3.5617 0.0007 38.7672 Raman Activ -- 0.0008 36.1103 0.0008 Depolar (P) -- 0.3208 0.1275 0.2594 Depolar (U) -- 0.4858 0.2261 0.4120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.22 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 -0.25 -0.07 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.18 -0.42 0.01 0.16 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.21 16 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.2384 1135.3525 1136.6618 Red. masses -- 1.0528 1.7014 1.0261 Frc consts -- 0.7604 1.2921 0.7811 IR Inten -- 0.0011 4.3498 2.7562 Raman Activ -- 3.5428 0.0001 0.0004 Depolar (P) -- 0.7500 0.7394 0.1013 Depolar (U) -- 0.8571 0.8502 0.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.25 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.07 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 -0.01 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.22 -0.25 0.02 0.04 0.02 -0.04 -0.36 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.25 -0.17 0.10 -0.31 0.27 -0.09 -0.23 0.12 -0.06 11 1 -0.22 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.09 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.7531 1221.4109 1246.8459 Red. masses -- 1.2572 1.1707 1.2333 Frc consts -- 1.0049 1.0290 1.1296 IR Inten -- 0.0002 0.0003 0.0065 Raman Activ -- 20.9123 12.4313 7.7392 Depolar (P) -- 0.6632 0.0852 0.7500 Depolar (U) -- 0.7975 0.1571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 3 1 0.16 0.00 -0.01 0.44 0.02 -0.12 0.32 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.02 -0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.19 0.00 -0.04 -0.02 -0.01 -0.35 -0.06 0.10 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.35 -0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.02 -0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.35 0.07 0.10 11 1 -0.16 0.01 0.01 -0.43 -0.02 0.12 -0.34 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.32 0.04 -0.05 22 23 24 A A A Frequencies -- 1266.5925 1367.9078 1391.4674 Red. masses -- 1.3424 1.4602 1.8731 Frc consts -- 1.2688 1.6098 2.1368 IR Inten -- 6.1272 2.9595 0.0003 Raman Activ -- 0.0099 0.0003 23.8196 Depolar (P) -- 0.7477 0.2269 0.2104 Depolar (U) -- 0.8557 0.3699 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.24 -0.02 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.41 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.22 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.39 -0.07 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.22 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.39 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.41 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9831 1414.2625 1575.3324 Red. masses -- 1.3657 1.9620 1.4007 Frc consts -- 1.6042 2.3121 2.0480 IR Inten -- 0.0002 1.1722 4.9357 Raman Activ -- 26.1354 0.0045 0.0003 Depolar (P) -- 0.7500 0.7452 0.1440 Depolar (U) -- 0.8571 0.8540 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0378 1677.7329 1679.5263 Red. masses -- 1.2441 1.4311 1.2233 Frc consts -- 1.8907 2.3733 2.0331 IR Inten -- 0.0001 0.2064 11.4675 Raman Activ -- 18.3544 0.0200 0.0031 Depolar (P) -- 0.7500 0.7401 0.7471 Depolar (U) -- 0.8571 0.8507 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 2 1 -0.07 0.19 -0.29 0.01 0.09 -0.31 -0.07 0.15 -0.31 3 1 0.08 0.26 0.02 0.11 0.36 0.04 0.07 0.31 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.01 -0.03 7 1 0.07 0.19 0.29 -0.01 0.07 0.27 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.10 0.32 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.32 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.01 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 -0.10 0.34 -0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7806 1732.0313 3299.1387 Red. masses -- 1.2188 2.5155 1.0605 Frc consts -- 2.0286 4.4463 6.8009 IR Inten -- 0.0019 0.0000 18.9344 Raman Activ -- 18.7343 3.4025 0.0167 Depolar (P) -- 0.7471 0.7500 0.7480 Depolar (U) -- 0.8552 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.31 0.16 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 6 1 0.02 -0.01 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.34 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 -0.08 0.34 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 9 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 10 1 -0.05 0.15 -0.33 0.03 -0.02 0.22 0.11 0.33 0.17 11 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 -0.01 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.31 -0.03 -0.02 -0.22 0.11 -0.32 0.16 16 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6539 3303.9078 3306.0057 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7925 6.8399 6.8072 IR Inten -- 0.0086 0.0037 42.1921 Raman Activ -- 48.6727 148.1989 0.0195 Depolar (P) -- 0.7499 0.2722 0.1897 Depolar (U) -- 0.8570 0.4279 0.3189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.01 7 1 -0.11 0.32 -0.17 -0.10 0.30 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.05 -0.01 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.31 -0.16 0.11 0.30 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7462 3319.3478 3372.4064 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0497 7.0337 7.4688 IR Inten -- 26.7051 0.0007 6.2485 Raman Activ -- 0.0063 321.1822 0.0070 Depolar (P) -- 0.2264 0.1403 0.5138 Depolar (U) -- 0.3692 0.2461 0.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9996 3378.4292 3382.9201 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4927 7.4890 7.4990 IR Inten -- 0.0018 0.0008 43.3622 Raman Activ -- 122.3340 95.8098 0.0057 Depolar (P) -- 0.6500 0.7392 0.7276 Depolar (U) -- 0.7879 0.8500 0.8423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 2 1 0.07 0.20 0.09 0.12 0.35 0.17 -0.09 -0.27 -0.13 3 1 0.04 -0.02 0.23 0.07 -0.03 0.45 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 7 1 0.12 -0.35 0.17 -0.06 0.19 -0.09 -0.09 0.26 -0.13 8 1 0.07 0.03 0.44 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 10 1 -0.06 -0.19 -0.09 -0.12 -0.35 -0.17 -0.09 -0.27 -0.13 11 1 -0.04 0.02 -0.23 -0.07 0.03 -0.46 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 -0.06 0.00 -0.16 15 1 -0.12 0.35 -0.17 0.06 -0.19 0.09 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.44 0.04 0.02 0.26 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.18406 447.90744 730.76788 X 0.99990 0.00289 0.01399 Y -0.00289 1.00000 -0.00005 Z -0.01399 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19337 0.11852 Rotational constants (GHZ): 4.59007 4.02927 2.46965 1 imaginary frequencies ignored. Zero-point vibrational energy 400664.3 (Joules/Mol) 95.76106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 568.15 602.65 607.05 714.87 (Kelvin) 759.27 826.20 1260.21 1260.91 1301.76 1308.17 1465.69 1564.30 1578.58 1593.07 1633.52 1635.40 1675.82 1757.34 1793.93 1822.34 1968.11 2002.01 2031.53 2034.81 2266.55 2310.73 2413.88 2416.46 2418.27 2492.00 4746.72 4747.46 4753.58 4756.60 4772.05 4775.80 4852.13 4860.18 4860.80 4867.26 Zero-point correction= 0.152605 (Hartree/Particle) Thermal correction to Energy= 0.157967 Thermal correction to Enthalpy= 0.158911 Thermal correction to Gibbs Free Energy= 0.124096 Sum of electronic and zero-point Energies= -231.466717 Sum of electronic and thermal Energies= -231.461355 Sum of electronic and thermal Enthalpies= -231.460411 Sum of electronic and thermal Free Energies= -231.495226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.126 20.859 73.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.356 Vibrational 97.348 14.897 7.789 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.481 0.982 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.189 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.831402D-57 -57.080189 -131.431993 Total V=0 0.129740D+14 13.113072 30.193965 Vib (Bot) 0.221506D-69 -69.654615 -160.385678 Vib (Bot) 1 0.948231D+00 -0.023086 -0.053157 Vib (Bot) 2 0.453050D+00 -0.343854 -0.791753 Vib (Bot) 3 0.419568D+00 -0.377197 -0.868529 Vib (Bot) 4 0.415554D+00 -0.381373 -0.878143 Vib (Bot) 5 0.331704D+00 -0.479249 -1.103511 Vib (Bot) 6 0.303700D+00 -0.517556 -1.191716 Vib (Bot) 7 0.266895D+00 -0.573659 -1.320898 Vib (V=0) 0.345658D+01 0.538647 1.240280 Vib (V=0) 1 0.157198D+01 0.196447 0.452336 Vib (V=0) 2 0.117473D+01 0.069936 0.161034 Vib (V=0) 3 0.115272D+01 0.061722 0.142120 Vib (V=0) 4 0.115014D+01 0.060752 0.139886 Vib (V=0) 5 0.110002D+01 0.041402 0.095331 Vib (V=0) 6 0.108501D+01 0.035433 0.081587 Vib (V=0) 7 0.106677D+01 0.028073 0.064639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128419D+06 5.108628 11.763051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361893 0.000084256 -0.000099556 2 1 0.000023767 -0.000001728 -0.000005850 3 1 0.000017017 -0.000007575 -0.000015949 4 6 -0.000211375 -0.000284559 0.000081753 5 6 0.000252193 0.000098884 -0.000004931 6 1 -0.000000232 -0.000027600 -0.000002494 7 1 -0.000057408 0.000028945 0.000051728 8 1 -0.000100649 0.000047482 0.000040193 9 6 -0.000229488 0.000156402 -0.000113863 10 1 0.000065611 -0.000011798 0.000015461 11 1 0.000133669 0.000049329 -0.000028290 12 6 0.000178402 -0.000269829 -0.000051295 13 6 0.000373290 0.000171185 0.000132079 14 1 0.000007048 0.000012071 0.000000770 15 1 -0.000037296 -0.000024001 -0.000014616 16 1 -0.000052657 -0.000021463 0.000014860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373290 RMS 0.000128417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000291103 RMS 0.000062503 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 --- -0.07449 0.00545 0.01087 0.01454 0.01663 Eigenvalues --- 0.02069 0.02895 0.03076 0.04503 0.04654 Eigenvalues --- 0.04983 0.05225 0.06163 0.06294 0.06403 Eigenvalues --- 0.06666 0.06712 0.06837 0.07141 0.08303 Eigenvalues --- 0.08361 0.08698 0.10376 0.12709 0.13935 Eigenvalues --- 0.16244 0.17234 0.18070 0.36644 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39717 0.39822 0.39823 0.47164 Eigenvalues --- 0.51465 0.54401 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R13 R5 1 -0.55230 0.55151 -0.14752 -0.14751 0.14734 R12 D38 D1 D16 D33 1 0.14733 -0.11282 -0.11261 -0.11223 -0.11201 Angle between quadratic step and forces= 76.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095056 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62560 0.00013 0.00000 -0.00026 -0.00026 2.62534 R4 3.81817 -0.00029 0.00000 -0.00012 -0.00012 3.81805 R5 2.62509 -0.00025 0.00000 0.00024 0.00024 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.03337 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R8 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R9 3.82364 -0.00014 0.00000 -0.00559 -0.00559 3.81805 R10 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R11 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R12 2.62509 -0.00021 0.00000 0.00025 0.00025 2.62534 R13 2.62552 0.00011 0.00000 -0.00019 -0.00019 2.62534 R14 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03005 0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A2 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A3 1.75525 -0.00003 0.00000 0.00003 0.00003 1.75529 A4 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07474 A5 1.68309 0.00007 0.00000 0.00007 0.00007 1.68316 A6 1.77820 -0.00002 0.00000 -0.00058 -0.00058 1.77762 A7 2.10347 0.00002 0.00000 -0.00033 -0.00033 2.10314 A8 2.06246 0.00001 0.00000 0.00037 0.00037 2.06283 A9 2.06283 -0.00002 0.00000 0.00000 0.00000 2.06283 A10 2.07735 0.00000 0.00000 -0.00028 -0.00028 2.07708 A11 2.07508 0.00003 0.00000 -0.00034 -0.00034 2.07474 A12 1.77749 -0.00004 0.00000 0.00013 0.00013 1.77762 A13 1.98619 0.00003 0.00000 0.00032 0.00032 1.98651 A14 1.75540 -0.00001 0.00000 -0.00012 -0.00012 1.75528 A15 1.68262 -0.00006 0.00000 0.00054 0.00054 1.68316 A16 1.75529 -0.00005 0.00000 -0.00001 -0.00001 1.75528 A17 1.68325 -0.00008 0.00000 -0.00009 -0.00009 1.68316 A18 1.77684 0.00002 0.00000 0.00079 0.00079 1.77763 A19 1.98663 0.00002 0.00000 -0.00012 -0.00012 1.98651 A20 2.07664 0.00004 0.00000 0.00044 0.00044 2.07708 A21 2.07549 0.00000 0.00000 -0.00075 -0.00075 2.07474 A22 2.10361 0.00000 0.00000 -0.00047 -0.00047 2.10314 A23 2.06250 0.00001 0.00000 0.00033 0.00033 2.06283 A24 2.06270 -0.00001 0.00000 0.00013 0.00013 2.06283 A25 1.77860 -0.00006 0.00000 -0.00098 -0.00098 1.77762 A26 1.75507 0.00002 0.00000 0.00022 0.00022 1.75529 A27 1.68262 0.00008 0.00000 0.00054 0.00054 1.68316 A28 2.07726 -0.00001 0.00000 -0.00019 -0.00019 2.07707 A29 2.07470 -0.00001 0.00000 0.00005 0.00005 2.07474 A30 1.98620 0.00001 0.00000 0.00031 0.00031 1.98651 D1 3.10235 0.00005 0.00000 0.00033 0.00033 3.10269 D2 0.31536 0.00002 0.00000 0.00021 0.00021 0.31557 D3 -0.62592 0.00003 0.00000 0.00088 0.00088 -0.62503 D4 2.87027 0.00000 0.00000 0.00077 0.00077 2.87104 D5 1.19424 0.00009 0.00000 0.00064 0.00064 1.19488 D6 -1.59276 0.00006 0.00000 0.00052 0.00052 -1.59224 D7 -3.10360 0.00000 0.00000 -0.00094 -0.00094 -3.10454 D8 1.03408 0.00003 0.00000 -0.00046 -0.00046 1.03361 D9 -0.98567 0.00000 0.00000 -0.00097 -0.00097 -0.98664 D10 1.15946 -0.00001 0.00000 -0.00107 -0.00107 1.15839 D11 -0.98605 0.00002 0.00000 -0.00060 -0.00060 -0.98664 D12 -3.00580 -0.00001 0.00000 -0.00111 -0.00111 -3.00690 D13 -0.95848 -0.00002 0.00000 -0.00102 -0.00102 -0.95950 D14 -3.10399 0.00001 0.00000 -0.00055 -0.00055 -3.10454 D15 1.15945 -0.00002 0.00000 -0.00106 -0.00106 1.15839 D16 -3.10237 0.00004 0.00000 -0.00030 -0.00030 -3.10268 D17 0.62490 -0.00008 0.00000 0.00013 0.00013 0.62503 D18 -1.19439 0.00001 0.00000 -0.00048 -0.00048 -1.19487 D19 -0.31545 0.00008 0.00000 -0.00011 -0.00011 -0.31556 D20 -2.87136 -0.00004 0.00000 0.00032 0.00032 -2.87103 D21 1.59253 0.00004 0.00000 -0.00029 -0.00029 1.59224 D22 3.10366 0.00003 0.00000 0.00087 0.00087 3.10453 D23 -1.15912 0.00001 0.00000 0.00072 0.00072 -1.15840 D24 0.95939 -0.00001 0.00000 0.00011 0.00011 0.95950 D25 -1.03419 0.00001 0.00000 0.00057 0.00057 -1.03362 D26 0.98621 0.00000 0.00000 0.00043 0.00043 0.98664 D27 3.10472 -0.00002 0.00000 -0.00019 -0.00019 3.10453 D28 0.98562 0.00003 0.00000 0.00102 0.00102 0.98664 D29 3.00602 0.00002 0.00000 0.00087 0.00087 3.00690 D30 -1.15866 0.00000 0.00000 0.00026 0.00026 -1.15840 D31 -1.19423 -0.00002 0.00000 -0.00064 -0.00064 -1.19487 D32 1.59289 0.00001 0.00000 -0.00065 -0.00065 1.59225 D33 -3.10134 0.00001 0.00000 -0.00133 -0.00134 -3.10268 D34 -0.31422 0.00004 0.00000 -0.00134 -0.00134 -0.31556 D35 0.62556 -0.00010 0.00000 -0.00052 -0.00052 0.62503 D36 -2.87050 -0.00007 0.00000 -0.00053 -0.00053 -2.87103 D37 1.19464 0.00006 0.00000 0.00024 0.00024 1.19487 D38 3.10291 0.00004 0.00000 -0.00023 -0.00023 3.10268 D39 -0.62522 0.00001 0.00000 0.00019 0.00019 -0.62504 D40 -1.59245 0.00002 0.00000 0.00020 0.00020 -1.59224 D41 0.31583 0.00000 0.00000 -0.00026 -0.00026 0.31557 D42 2.87088 -0.00003 0.00000 0.00015 0.00015 2.87103 Item Value Threshold Converged? 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028456,-0.00008175,-0.00025219,-0.00009888,0.00000493,0.00000023,0.000 02760,0.00000249,0.00005741,-0.00002895,-0.00005173,0.00010065,-0.0000 4748,-0.00004019,0.00022949,-0.00015640,0.00011386,-0.00006561,0.00001 180,-0.00001546,-0.00013367,-0.00004933,0.00002829,-0.00017840,0.00026 983,0.00005130,-0.00037329,-0.00017119,-0.00013208,-0.00000705,-0.0000 1207,-0.00000077,0.00003730,0.00002400,0.00001462,0.00005266,0.0000214 6,-0.00001486\\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 12:17:55 2014.