Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4048. 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: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\2nd section\freezecoordandreea_2.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.61989 0.00011 -0.36905 H 1.8912 -0.0031 -1.41033 C 1.42587 1.21639 0.23391 H 1.23205 1.28654 1.2857 H 1.63387 2.13183 -0.28237 C 1.40904 -1.21707 0.23676 H 1.22222 -1.28228 1.29003 H 1.61616 -2.13456 -0.2761 C -1.62013 0.00064 0.369 H -1.89204 -0.00231 1.41012 C -1.42525 1.21677 -0.23395 H -1.23019 1.28669 -1.28548 H -1.6329 2.13233 0.28225 C -1.40945 -1.21667 -0.23664 H -1.22281 -1.28205 -1.28997 H -1.61739 -2.13409 0.276 Add virtual bond connecting atoms C11 and C3 Dist= 5.46D+00. Add virtual bond connecting atoms C14 and C6 Dist= 5.40D+00. The following ModRedundant input section has been read: B 3 11 F B 6 14 F 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) 1.3713 estimate D2E/DX2 ! ! R3 R(1,6) 1.3759 estimate D2E/DX2 ! ! R4 R(3,4) 1.0718 estimate D2E/DX2 ! ! R5 R(3,5) 1.0714 estimate D2E/DX2 ! ! R6 R(3,11) 2.8893 Frozen ! ! R7 R(6,7) 1.0717 estimate D2E/DX2 ! ! R8 R(6,8) 1.0713 estimate D2E/DX2 ! ! R9 R(6,14) 2.858 Frozen ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3713 estimate D2E/DX2 ! ! R12 R(9,14) 1.3759 estimate D2E/DX2 ! ! R13 R(11,12) 1.0718 estimate D2E/DX2 ! ! R14 R(11,13) 1.0714 estimate D2E/DX2 ! ! R15 R(14,15) 1.0717 estimate D2E/DX2 ! ! R16 R(14,16) 1.0713 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.633 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.5214 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.7057 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.0059 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.232 estimate D2E/DX2 ! ! A6 A(1,3,11) 93.9296 estimate D2E/DX2 ! ! A7 A(4,3,5) 116.876 estimate D2E/DX2 ! ! A8 A(4,3,11) 88.8796 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.5132 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.8828 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.1468 estimate D2E/DX2 ! ! A12 A(1,6,14) 94.4777 estimate D2E/DX2 ! ! A13 A(7,6,8) 116.8775 estimate D2E/DX2 ! ! A14 A(7,6,14) 89.4776 estimate D2E/DX2 ! ! A15 A(8,6,14) 96.4009 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.6303 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.5268 estimate D2E/DX2 ! ! A18 A(11,9,14) 124.7031 estimate D2E/DX2 ! ! A19 A(3,11,9) 93.9523 estimate D2E/DX2 ! ! A20 A(3,11,12) 88.8132 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.5085 estimate D2E/DX2 ! ! A22 A(9,11,12) 121.0051 estimate D2E/DX2 ! ! A23 A(9,11,13) 121.2299 estimate D2E/DX2 ! ! A24 A(12,11,13) 116.8876 estimate D2E/DX2 ! ! A25 A(6,14,9) 94.4867 estimate D2E/DX2 ! ! A26 A(6,14,15) 89.4874 estimate D2E/DX2 ! ! A27 A(6,14,16) 96.4328 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.8817 estimate D2E/DX2 ! ! A29 A(9,14,16) 121.1519 estimate D2E/DX2 ! ! A30 A(15,14,16) 116.8627 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -175.0305 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -6.1427 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 93.9141 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 9.3859 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 178.2737 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -81.6695 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 174.5355 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 6.8616 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -93.3911 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -9.8764 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.5503 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 82.197 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.5076 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -66.4914 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 176.5781 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -66.4963 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 172.5047 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 55.5742 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 176.5769 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 55.578 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -61.3526 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.8968 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.0447 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -176.9722 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.0446 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -173.0138 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.0307 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -176.9602 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.0186 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 60.9645 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 93.9393 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -175.0695 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -6.1259 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -81.6439 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 9.3473 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 178.2909 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -93.423 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 174.4869 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 6.874 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 82.1644 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -9.9258 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -177.5386 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619887 0.000113 -0.369053 2 1 0 1.891204 -0.003101 -1.410328 3 6 0 1.425872 1.216385 0.233907 4 1 0 1.232051 1.286543 1.285696 5 1 0 1.633866 2.131830 -0.282366 6 6 0 1.409041 -1.217072 0.236755 7 1 0 1.222215 -1.282280 1.290034 8 1 0 1.616157 -2.134556 -0.276102 9 6 0 -1.620134 0.000644 0.369001 10 1 0 -1.892044 -0.002309 1.410119 11 6 0 -1.425247 1.216766 -0.233948 12 1 0 -1.230191 1.286686 -1.285477 13 1 0 -1.632896 2.132331 0.282250 14 6 0 -1.409445 -1.216669 -0.236638 15 1 0 -1.222813 -1.282052 -1.289974 16 1 0 -1.617387 -2.134093 0.275998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.371321 2.099331 0.000000 4 H 2.131552 3.060426 1.071797 0.000000 5 H 2.133525 2.428261 1.071372 1.826139 0.000000 6 C 1.375863 2.102163 2.433517 2.720237 3.396348 7 H 2.134302 3.061993 2.720332 2.568845 3.781276 8 H 2.136695 2.430066 3.394867 3.780300 4.266427 9 C 3.323020 3.936435 3.282443 3.260188 3.943951 10 H 3.936892 4.718886 3.725219 3.381803 4.455457 11 C 3.281972 3.724351 2.889250 3.061931 3.193409 12 H 3.258535 3.379681 3.060742 3.559995 3.150131 13 H 3.943494 4.454680 3.193330 3.151219 3.315196 14 C 3.267253 3.707368 3.765659 3.944752 4.525072 15 H 3.251613 3.368576 3.947142 4.388407 4.564042 16 H 3.930759 4.437909 4.526467 4.565034 5.392635 6 7 8 9 10 6 C 0.000000 7 H 1.071706 0.000000 8 H 1.071306 1.826019 0.000000 9 C 3.267449 3.251637 3.930498 0.000000 10 H 3.708045 3.369177 4.438163 1.076044 0.000000 11 C 3.765411 3.946746 4.525845 1.371306 2.099285 12 H 3.943544 4.387156 4.563489 2.131492 3.060359 13 H 4.524815 4.563645 5.392071 2.133490 2.428154 14 C 2.857965 3.043134 3.162015 1.375878 2.102232 15 H 3.043317 3.554519 3.132802 2.134332 3.062044 16 H 3.162552 3.133240 3.280339 2.136764 2.430261 11 12 13 14 15 11 C 0.000000 12 H 1.071750 0.000000 13 H 1.071372 1.826213 0.000000 14 C 2.433488 2.720107 3.396318 0.000000 15 H 2.720342 2.568753 3.781279 1.071738 0.000000 16 H 3.394881 3.780192 4.266457 1.071309 1.825905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619887 -0.000112 -0.369053 2 1 0 -1.891204 0.003102 -1.410328 3 6 0 -1.425872 -1.216384 0.233907 4 1 0 -1.232051 -1.286542 1.285696 5 1 0 -1.633867 -2.131829 -0.282366 6 6 0 -1.409040 1.217073 0.236755 7 1 0 -1.222214 1.282281 1.290034 8 1 0 -1.616156 2.134557 -0.276102 9 6 0 1.620134 -0.000645 0.369001 10 1 0 1.892044 0.002308 1.410119 11 6 0 1.425247 -1.216767 -0.233948 12 1 0 1.230191 -1.286687 -1.285477 13 1 0 1.632895 -2.132332 0.282250 14 6 0 1.409446 1.216668 -0.236638 15 1 0 1.222814 1.282051 -1.289974 16 1 0 1.617388 2.134092 0.275998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4729548 2.5233119 1.8087476 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 213.1669324329 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= 1.05D-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=4723345. 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) = -231.565807652 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0029 ********************************************************************** 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 -- -11.17413 -11.17349 -11.17247 -11.17189 -11.16443 Alpha occ. eigenvalues -- -11.16435 -1.07111 -1.05630 -0.91639 -0.89815 Alpha occ. eigenvalues -- -0.75160 -0.74952 -0.65235 -0.64908 -0.60031 Alpha occ. eigenvalues -- -0.59409 -0.53334 -0.52985 -0.49990 -0.49782 Alpha occ. eigenvalues -- -0.44799 -0.35755 -0.22164 Alpha virt. eigenvalues -- 0.05184 0.21718 0.27351 0.28605 0.28998 Alpha virt. eigenvalues -- 0.32055 0.32420 0.32750 0.36271 0.38412 Alpha virt. eigenvalues -- 0.38868 0.38957 0.40898 0.53880 0.54570 Alpha virt. eigenvalues -- 0.59684 0.59997 0.85850 0.87996 0.88312 Alpha virt. eigenvalues -- 0.92104 0.93201 0.99609 1.03208 1.05384 Alpha virt. eigenvalues -- 1.06058 1.06182 1.10032 1.10515 1.14196 Alpha virt. eigenvalues -- 1.15951 1.27856 1.30827 1.31471 1.33373 Alpha virt. eigenvalues -- 1.34986 1.35022 1.38477 1.39184 1.42561 Alpha virt. eigenvalues -- 1.44335 1.56823 1.57879 1.59411 1.67959 Alpha virt. eigenvalues -- 1.74842 1.77364 1.82853 2.08526 2.15481 Alpha virt. eigenvalues -- 2.17713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219044 0.402059 0.441028 -0.052256 -0.047823 0.433359 2 H 0.402059 0.453728 -0.038640 0.002018 -0.001654 -0.038575 3 C 0.441028 -0.038640 5.247262 0.395718 0.391980 -0.095437 4 H -0.052256 0.002018 0.395718 0.459634 -0.021592 0.000951 5 H -0.047823 -0.001654 0.391980 -0.021592 0.463486 0.002442 6 C 0.433359 -0.038575 -0.095437 0.000951 0.002442 5.249366 7 H -0.052141 0.002008 0.001041 0.001698 0.000012 0.395337 8 H -0.047634 -0.001622 0.002444 0.000014 -0.000048 0.391530 9 C -0.009344 -0.000009 -0.004701 -0.000018 0.000025 -0.005099 10 H -0.000009 0.000001 0.000004 0.000054 0.000001 0.000018 11 C -0.004714 0.000005 0.067792 -0.000101 -0.000359 -0.008109 12 H -0.000018 0.000055 -0.000103 0.000029 0.000047 -0.000005 13 H 0.000025 0.000001 -0.000358 0.000047 0.000015 0.000011 14 C -0.005100 0.000017 -0.008105 -0.000005 0.000011 0.074513 15 H -0.000047 0.000057 0.000000 0.000002 0.000000 -0.000226 16 H 0.000025 0.000001 0.000013 0.000000 0.000000 -0.000536 7 8 9 10 11 12 1 C -0.052141 -0.047634 -0.009344 -0.000009 -0.004714 -0.000018 2 H 0.002008 -0.001622 -0.000009 0.000001 0.000005 0.000055 3 C 0.001041 0.002444 -0.004701 0.000004 0.067792 -0.000103 4 H 0.001698 0.000014 -0.000018 0.000054 -0.000101 0.000029 5 H 0.000012 -0.000048 0.000025 0.000001 -0.000359 0.000047 6 C 0.395337 0.391530 -0.005099 0.000018 -0.008109 -0.000005 7 H 0.459602 -0.021674 -0.000046 0.000057 0.000000 0.000002 8 H -0.021674 0.463570 0.000025 0.000001 0.000013 0.000000 9 C -0.000046 0.000025 5.219060 0.402057 0.441028 -0.052259 10 H 0.000057 0.000001 0.402057 0.453716 -0.038647 0.002018 11 C 0.000000 0.000013 0.441028 -0.038647 5.247275 0.395727 12 H 0.000002 0.000000 -0.052259 0.002018 0.395727 0.459573 13 H 0.000000 0.000000 -0.047828 -0.001653 0.391986 -0.021575 14 C -0.000227 -0.000534 0.433362 -0.038562 -0.095446 0.000953 15 H 0.000031 0.000046 -0.052142 0.002008 0.001039 0.001698 16 H 0.000046 0.000019 -0.047622 -0.001623 0.002444 0.000013 13 14 15 16 1 C 0.000025 -0.005100 -0.000047 0.000025 2 H 0.000001 0.000017 0.000057 0.000001 3 C -0.000358 -0.008105 0.000000 0.000013 4 H 0.000047 -0.000005 0.000002 0.000000 5 H 0.000015 0.000011 0.000000 0.000000 6 C 0.000011 0.074513 -0.000226 -0.000536 7 H 0.000000 -0.000227 0.000031 0.000046 8 H 0.000000 -0.000534 0.000046 0.000019 9 C -0.047828 0.433362 -0.052142 -0.047622 10 H -0.001653 -0.038562 0.002008 -0.001623 11 C 0.391986 -0.095446 0.001039 0.002444 12 H -0.021575 0.000953 0.001698 0.000013 13 H 0.463446 0.002441 0.000012 -0.000048 14 C 0.002441 5.249325 0.395331 0.391520 15 H 0.000012 0.395331 0.459670 -0.021695 16 H -0.000048 0.391520 -0.021695 0.463611 Mulliken charges: 1 1 C -0.276454 2 H 0.220551 3 C -0.399939 4 H 0.213807 5 H 0.213459 6 C -0.399539 7 H 0.214254 8 H 0.213851 9 C -0.276489 10 H 0.220560 11 C -0.399934 12 H 0.213844 13 H 0.213478 14 C -0.399495 15 H 0.214216 16 H 0.213830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055903 3 C 0.027327 6 C 0.028566 9 C -0.055929 11 C 0.027389 14 C 0.028550 Electronic spatial extent (au): = 719.4017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0210 Z= -0.0002 Tot= 0.0210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8077 YY= -35.5411 ZZ= -35.8904 XY= 0.0034 XZ= 1.6305 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7280 YY= 2.5386 ZZ= 2.1893 XY= 0.0034 XZ= 1.6305 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0005 XXY= 0.0973 XXZ= 0.0068 XZZ= -0.0023 YZZ= 0.0034 YYZ= -0.0007 XYZ= -0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.3394 YYYY= -308.3090 ZZZZ= -87.9476 XXXY= 0.0317 XXXZ= 16.0535 YYYX= 0.0105 YYYZ= -0.0067 ZZZX= 1.9791 ZZZY= -0.0028 XXYY= -141.4938 XXZZ= -105.0334 YYZZ= -68.5715 XXYZ= -0.0087 YYXZ= 4.6563 ZZXY= 0.0041 N-N= 2.131669324329D+02 E-N=-9.642770072768D+02 KE= 2.309070270781D+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 -0.000024331 0.000009724 0.000001057 2 1 -0.000000950 0.000005167 0.000000964 3 6 -0.020045923 -0.000010205 -0.003283227 4 1 -0.000037082 -0.000021012 -0.000029479 5 1 0.000003248 -0.000001186 0.000000464 6 6 -0.022376120 0.000027752 -0.003766440 7 1 0.000020086 -0.000008697 0.000012797 8 1 0.000000743 -0.000003748 0.000011129 9 6 0.000035135 0.000004513 0.000001676 10 1 0.000004318 -0.000006020 0.000000980 11 6 0.020094419 -0.000015746 0.003330977 12 1 0.000003171 -0.000005483 -0.000005663 13 1 -0.000017081 0.000003090 -0.000018995 14 6 0.022315390 0.000011255 0.003717745 15 1 0.000008995 0.000006796 0.000013075 16 1 0.000015982 0.000003802 0.000012940 ------------------------------------------------------------------- Cartesian Forces: Max 0.022376120 RMS 0.006215208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022518119 RMS 0.003248472 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00659 0.01817 0.02441 0.02443 0.03715 Eigenvalues --- 0.03926 0.04932 0.05803 0.06028 0.06072 Eigenvalues --- 0.06196 0.06373 0.07905 0.07941 0.08028 Eigenvalues --- 0.08063 0.08069 0.08255 0.08364 0.10080 Eigenvalues --- 0.10580 0.12560 0.15915 0.15958 0.16742 Eigenvalues --- 0.22011 0.36476 0.36477 0.37004 0.37010 Eigenvalues --- 0.37011 0.37015 0.37057 0.37057 0.37065 Eigenvalues --- 0.37066 0.46690 0.48118 0.50339 0.50375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03883934D-07 EMin= 6.58571951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024156 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00000 0.00000 0.00000 0.00000 2.03343 R2 2.59142 -0.00003 0.00000 -0.00007 -0.00007 2.59135 R3 2.60000 -0.00002 0.00000 -0.00002 -0.00002 2.59998 R4 2.02540 -0.00002 0.00000 -0.00006 -0.00006 2.02534 R5 2.02460 0.00000 0.00000 0.00000 0.00000 2.02460 R6 5.45989 -0.02052 0.00000 0.00000 0.00000 5.45989 R7 2.02523 0.00001 0.00000 0.00003 0.00003 2.02526 R8 2.02447 0.00000 0.00000 -0.00001 -0.00001 2.02447 R9 5.40077 -0.02252 0.00000 0.00000 0.00000 5.40077 R10 2.03343 0.00000 0.00000 0.00000 0.00000 2.03343 R11 2.59139 -0.00001 0.00000 -0.00004 -0.00004 2.59135 R12 2.60003 -0.00003 0.00000 -0.00004 -0.00004 2.59999 R13 2.02531 0.00001 0.00000 0.00002 0.00002 2.02533 R14 2.02460 0.00000 0.00000 -0.00001 -0.00001 2.02459 R15 2.02529 -0.00001 0.00000 -0.00003 -0.00003 2.02526 R16 2.02448 0.00000 0.00000 0.00000 0.00000 2.02448 A1 2.05308 0.00000 0.00000 0.00002 0.00002 2.05310 A2 2.05114 0.00000 0.00000 0.00009 0.00009 2.05123 A3 2.17653 -0.00001 0.00000 -0.00010 -0.00010 2.17642 A4 2.11195 0.00001 0.00000 -0.00010 -0.00010 2.11185 A5 2.11590 0.00000 0.00000 0.00007 0.00007 2.11597 A6 1.63938 -0.00019 0.00000 -0.00009 -0.00009 1.63929 A7 2.03987 0.00000 0.00000 0.00011 0.00011 2.03998 A8 1.55124 -0.00001 0.00000 -0.00033 -0.00033 1.55092 A9 1.68447 0.00013 0.00000 0.00002 0.00002 1.68450 A10 2.10980 -0.00001 0.00000 -0.00001 -0.00001 2.10980 A11 2.11441 0.00000 0.00000 0.00005 0.00005 2.11446 A12 1.64895 0.00020 0.00000 0.00002 0.00002 1.64897 A13 2.03990 0.00000 0.00000 -0.00009 -0.00009 2.03980 A14 1.56168 -0.00001 0.00000 0.00017 0.00017 1.56185 A15 1.68251 -0.00013 0.00000 0.00004 0.00004 1.68255 A16 2.05304 0.00001 0.00000 0.00008 0.00008 2.05312 A17 2.05123 -0.00001 0.00000 0.00001 0.00001 2.05124 A18 2.17648 0.00000 0.00000 -0.00009 -0.00009 2.17639 A19 1.63978 -0.00021 0.00000 -0.00013 -0.00013 1.63965 A20 1.55008 0.00002 0.00000 0.00005 0.00005 1.55013 A21 1.68439 0.00015 0.00000 0.00016 0.00016 1.68455 A22 2.11194 0.00001 0.00000 -0.00009 -0.00009 2.11185 A23 2.11586 0.00000 0.00000 0.00011 0.00011 2.11597 A24 2.04007 -0.00001 0.00000 -0.00004 -0.00004 2.04003 A25 1.64910 0.00020 0.00000 -0.00005 -0.00005 1.64905 A26 1.56185 -0.00002 0.00000 -0.00008 -0.00008 1.56177 A27 1.68307 -0.00015 0.00000 -0.00016 -0.00016 1.68291 A28 2.10978 -0.00001 0.00000 0.00001 0.00001 2.10979 A29 2.11450 -0.00001 0.00000 -0.00003 -0.00003 2.11447 A30 2.03964 0.00001 0.00000 0.00008 0.00008 2.03972 D1 -3.05486 -0.00003 0.00000 -0.00049 -0.00049 -3.05535 D2 -0.10721 0.00006 0.00000 -0.00003 -0.00003 -0.10724 D3 1.63911 0.00009 0.00000 -0.00005 -0.00005 1.63906 D4 0.16381 -0.00003 0.00000 -0.00062 -0.00062 0.16320 D5 3.11146 0.00005 0.00000 -0.00016 -0.00016 3.11130 D6 -1.42540 0.00009 0.00000 -0.00018 -0.00018 -1.42558 D7 3.04622 -0.00002 0.00000 -0.00033 -0.00033 3.04589 D8 0.11976 0.00006 0.00000 -0.00005 -0.00005 0.11970 D9 -1.62998 0.00009 0.00000 -0.00012 -0.00012 -1.63010 D10 -0.17238 -0.00002 0.00000 -0.00020 -0.00020 -0.17258 D11 -3.09884 0.00006 0.00000 0.00007 0.00007 -3.09876 D12 1.43461 0.00009 0.00000 0.00001 0.00001 1.43462 D13 0.95134 0.00003 0.00000 0.00037 0.00037 0.95170 D14 -1.16049 0.00002 0.00000 0.00045 0.00045 -1.16004 D15 3.08187 0.00002 0.00000 0.00048 0.00048 3.08235 D16 -1.16058 0.00002 0.00000 0.00049 0.00049 -1.16009 D17 3.01078 0.00001 0.00000 0.00058 0.00058 3.01136 D18 0.96995 0.00001 0.00000 0.00061 0.00061 0.97056 D19 3.08185 0.00002 0.00000 0.00043 0.00043 3.08227 D20 0.97002 0.00000 0.00000 0.00051 0.00051 0.97053 D21 -1.07080 0.00000 0.00000 0.00054 0.00054 -1.07026 D22 -0.95813 0.00002 0.00000 0.00014 0.00014 -0.95799 D23 1.15270 0.00001 0.00000 0.00014 0.00014 1.15283 D24 -3.08875 0.00002 0.00000 0.00020 0.00020 -3.08854 D25 1.15270 0.00001 0.00000 0.00015 0.00015 1.15284 D26 -3.01966 0.00000 0.00000 0.00014 0.00014 -3.01952 D27 -0.97792 0.00001 0.00000 0.00021 0.00021 -0.97771 D28 -3.08854 0.00001 0.00000 0.00007 0.00007 -3.08846 D29 -0.97771 0.00000 0.00000 0.00007 0.00007 -0.97764 D30 1.06403 0.00000 0.00000 0.00014 0.00014 1.06417 D31 1.63955 0.00009 0.00000 -0.00014 -0.00014 1.63941 D32 -3.05554 -0.00001 0.00000 -0.00017 -0.00017 -3.05571 D33 -0.10692 0.00005 0.00000 -0.00027 -0.00027 -0.10718 D34 -1.42496 0.00009 0.00000 -0.00027 -0.00027 -1.42523 D35 0.16314 -0.00001 0.00000 -0.00030 -0.00030 0.16284 D36 3.11176 0.00004 0.00000 -0.00040 -0.00040 3.11136 D37 -1.63054 0.00009 0.00000 -0.00005 -0.00005 -1.63058 D38 3.04537 0.00000 0.00000 0.00008 0.00008 3.04545 D39 0.11997 0.00004 0.00000 -0.00027 -0.00027 0.11970 D40 1.43404 0.00010 0.00000 0.00009 0.00009 1.43413 D41 -0.17324 0.00000 0.00000 0.00021 0.00021 -0.17302 D42 -3.09863 0.00005 0.00000 -0.00014 -0.00014 -3.09877 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-5.194656D-08 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) 1.3713 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3759 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0718 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0714 -DE/DX = 0.0 ! ! R6 R(3,11) 2.8893 -DE/DX = -0.0205 ! ! R7 R(6,7) 1.0717 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0713 -DE/DX = 0.0 ! ! R9 R(6,14) 2.858 -DE/DX = -0.0225 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3713 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3759 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0718 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0714 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0717 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0713 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.633 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.5214 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7057 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.0059 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.232 -DE/DX = 0.0 ! ! A6 A(1,3,11) 93.9296 -DE/DX = -0.0002 ! ! A7 A(4,3,5) 116.876 -DE/DX = 0.0 ! ! A8 A(4,3,11) 88.8796 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.5132 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 120.8828 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.1468 -DE/DX = 0.0 ! ! A12 A(1,6,14) 94.4777 -DE/DX = 0.0002 ! ! A13 A(7,6,8) 116.8775 -DE/DX = 0.0 ! ! A14 A(7,6,14) 89.4776 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4009 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 117.6303 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.5268 -DE/DX = 0.0 ! ! A18 A(11,9,14) 124.7031 -DE/DX = 0.0 ! ! A19 A(3,11,9) 93.9523 -DE/DX = -0.0002 ! ! A20 A(3,11,12) 88.8132 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.5085 -DE/DX = 0.0001 ! ! A22 A(9,11,12) 121.0051 -DE/DX = 0.0 ! ! A23 A(9,11,13) 121.2299 -DE/DX = 0.0 ! ! A24 A(12,11,13) 116.8876 -DE/DX = 0.0 ! ! A25 A(6,14,9) 94.4867 -DE/DX = 0.0002 ! ! A26 A(6,14,15) 89.4874 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4328 -DE/DX = -0.0001 ! ! A28 A(9,14,15) 120.8817 -DE/DX = 0.0 ! ! A29 A(9,14,16) 121.1519 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.8627 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -175.0305 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -6.1427 -DE/DX = 0.0001 ! ! D3 D(2,1,3,11) 93.9141 -DE/DX = 0.0001 ! ! D4 D(6,1,3,4) 9.3859 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 178.2737 -DE/DX = 0.0001 ! ! D6 D(6,1,3,11) -81.6695 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 174.5355 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 6.8616 -DE/DX = 0.0001 ! ! D9 D(2,1,6,14) -93.3911 -DE/DX = 0.0001 ! ! D10 D(3,1,6,7) -9.8764 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5503 -DE/DX = 0.0001 ! ! D12 D(3,1,6,14) 82.197 -DE/DX = 0.0001 ! ! D13 D(1,3,11,9) 54.5076 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -66.4914 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 176.5781 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -66.4963 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 172.5047 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 55.5742 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 176.5769 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 55.578 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -61.3526 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.8968 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.0447 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -176.9722 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.0446 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -173.0138 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.0307 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -176.9602 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.0186 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 60.9645 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 93.9393 -DE/DX = 0.0001 ! ! D32 D(10,9,11,12) -175.0695 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -6.1259 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -81.6439 -DE/DX = 0.0001 ! ! D35 D(14,9,11,12) 9.3473 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 178.2909 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -93.423 -DE/DX = 0.0001 ! ! D38 D(10,9,14,15) 174.4869 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 6.874 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 82.1644 -DE/DX = 0.0001 ! ! D41 D(11,9,14,15) -9.9258 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619887 0.000113 -0.369053 2 1 0 1.891204 -0.003101 -1.410328 3 6 0 1.425872 1.216385 0.233907 4 1 0 1.232051 1.286543 1.285696 5 1 0 1.633866 2.131830 -0.282366 6 6 0 1.409041 -1.217072 0.236755 7 1 0 1.222215 -1.282280 1.290034 8 1 0 1.616157 -2.134556 -0.276102 9 6 0 -1.620134 0.000644 0.369001 10 1 0 -1.892044 -0.002309 1.410119 11 6 0 -1.425247 1.216766 -0.233948 12 1 0 -1.230191 1.286686 -1.285477 13 1 0 -1.632896 2.132331 0.282250 14 6 0 -1.409445 -1.216669 -0.236638 15 1 0 -1.222813 -1.282052 -1.289974 16 1 0 -1.617387 -2.134093 0.275998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.371321 2.099331 0.000000 4 H 2.131552 3.060426 1.071797 0.000000 5 H 2.133525 2.428261 1.071372 1.826139 0.000000 6 C 1.375863 2.102163 2.433517 2.720237 3.396348 7 H 2.134302 3.061993 2.720332 2.568845 3.781276 8 H 2.136695 2.430066 3.394867 3.780300 4.266427 9 C 3.323020 3.936435 3.282443 3.260188 3.943951 10 H 3.936892 4.718886 3.725219 3.381803 4.455457 11 C 3.281972 3.724351 2.889250 3.061931 3.193409 12 H 3.258535 3.379681 3.060742 3.559995 3.150131 13 H 3.943494 4.454680 3.193330 3.151219 3.315196 14 C 3.267253 3.707368 3.765659 3.944752 4.525072 15 H 3.251613 3.368576 3.947142 4.388407 4.564042 16 H 3.930759 4.437909 4.526467 4.565034 5.392635 6 7 8 9 10 6 C 0.000000 7 H 1.071706 0.000000 8 H 1.071306 1.826019 0.000000 9 C 3.267449 3.251637 3.930498 0.000000 10 H 3.708045 3.369177 4.438163 1.076044 0.000000 11 C 3.765411 3.946746 4.525845 1.371306 2.099285 12 H 3.943544 4.387156 4.563489 2.131492 3.060359 13 H 4.524815 4.563645 5.392071 2.133490 2.428154 14 C 2.857965 3.043134 3.162015 1.375878 2.102232 15 H 3.043317 3.554519 3.132802 2.134332 3.062044 16 H 3.162552 3.133240 3.280339 2.136764 2.430261 11 12 13 14 15 11 C 0.000000 12 H 1.071750 0.000000 13 H 1.071372 1.826213 0.000000 14 C 2.433488 2.720107 3.396318 0.000000 15 H 2.720342 2.568753 3.781279 1.071738 0.000000 16 H 3.394881 3.780192 4.266457 1.071309 1.825905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619887 -0.000112 -0.369053 2 1 0 -1.891204 0.003102 -1.410328 3 6 0 -1.425872 -1.216384 0.233907 4 1 0 -1.232051 -1.286542 1.285696 5 1 0 -1.633867 -2.131829 -0.282366 6 6 0 -1.409040 1.217073 0.236755 7 1 0 -1.222214 1.282281 1.290034 8 1 0 -1.616156 2.134557 -0.276102 9 6 0 1.620134 -0.000645 0.369001 10 1 0 1.892044 0.002308 1.410119 11 6 0 1.425247 -1.216767 -0.233948 12 1 0 1.230191 -1.286687 -1.285477 13 1 0 1.632895 -2.132332 0.282250 14 6 0 1.409446 1.216668 -0.236638 15 1 0 1.222814 1.282051 -1.289974 16 1 0 1.617388 2.134092 0.275998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4729548 2.5233119 1.8087476 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|AS11511|03-Dec-2 013|0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,1.619887,0.000113,-0.369053|H,1.891204,-0.003101,-1.410328| C,1.425872,1.216385,0.233907|H,1.232051,1.286543,1.285696|H,1.633866,2 .13183,-0.282366|C,1.409041,-1.217072,0.236755|H,1.222215,-1.28228,1.2 90034|H,1.616157,-2.134556,-0.276102|C,-1.620134,0.000644,0.369001|H,- 1.892044,-0.002309,1.410119|C,-1.425247,1.216766,-0.233948|H,-1.230191 ,1.286686,-1.285477|H,-1.632896,2.132331,0.28225|C,-1.409445,-1.216669 ,-0.236638|H,-1.222813,-1.282052,-1.289974|H,-1.617387,-2.134093,0.275 998||Version=EM64W-G09RevD.01|State=1-A|HF=-231.5658077|RMSD=6.345e-00 9|RMSF=6.215e-003|Dipole=-0.0000229,-0.0082693,-0.000069|Quadrupole=-3 .5151411,1.8874239,1.6277173,0.002491,-1.2122204,0.000883|PG=C01 [X(C6 H10)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:32:44 2013.