Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 332. 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 06-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\opti_gauche_attempt8symm.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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 -1.44301 1.381 -0.16055 H -0.48142 1.60896 -0.57271 H -2.11928 2.20694 -0.04559 C -1.78691 0.1661 0.20986 H -2.76424 0.00908 0.63465 C -0.95715 -1.09385 0.09339 H -0.87171 -1.54657 1.07904 H -1.51114 -1.80329 -0.51694 C 0.45585 -0.93033 -0.50494 H 0.85164 -1.92817 -0.68059 H 0.39988 -0.43525 -1.46769 C 1.41221 -0.19863 0.40939 H 1.36737 -0.48519 1.44642 C 2.28624 0.70613 0.02185 H 2.96139 1.17285 0.71334 H 2.3642 1.01814 -1.00396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0772 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.088 estimate D2E/DX2 ! ! R7 R(6,8) 1.0875 estimate D2E/DX2 ! ! R8 R(6,9) 1.5432 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.084 estimate D2E/DX2 ! ! R11 R(9,12) 1.512 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0732 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3021 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6585 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0309 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8642 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1437 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9864 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.651 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.8817 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.3424 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0804 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.8709 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.5401 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.3725 estimate D2E/DX2 ! ! A14 A(6,9,11) 110.2105 estimate D2E/DX2 ! ! A15 A(6,9,12) 113.328 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1172 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.1463 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.4083 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.294 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0713 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6092 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7982 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.9085 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2933 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.8519 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.0704 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0526 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.0251 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 124.2954 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.1175 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 1.0622 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -56.5887 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.9984 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.8219 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -170.4122 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.0655 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 70.2275 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.4688 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.1844 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -52.8914 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -48.5791 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7676 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -167.9394 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 42.8244 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -139.0295 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -76.0914 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 102.0548 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 167.0098 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -14.844 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -178.1521 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.8044 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.08 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.8766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443013 1.381003 -0.160547 2 1 0 -0.481415 1.608963 -0.572714 3 1 0 -2.119284 2.206941 -0.045591 4 6 0 -1.786914 0.166104 0.209860 5 1 0 -2.764239 0.009081 0.634650 6 6 0 -0.957155 -1.093855 0.093388 7 1 0 -0.871713 -1.546565 1.079044 8 1 0 -1.511136 -1.803285 -0.516935 9 6 0 0.455849 -0.930335 -0.504937 10 1 0 0.851641 -1.928171 -0.680589 11 1 0 0.399883 -0.435246 -1.467692 12 6 0 1.412208 -0.198632 0.409388 13 1 0 1.367375 -0.485189 1.446421 14 6 0 2.286239 0.706129 0.021853 15 1 0 2.961392 1.172848 0.713340 16 1 0 2.364203 1.018139 -1.003963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070755 0.000000 3 H 1.073653 1.821551 0.000000 4 C 1.315845 2.097281 2.083444 0.000000 5 H 2.064012 3.037867 2.389410 1.077158 0.000000 6 C 2.534849 2.824047 3.502158 1.513130 2.185175 7 H 3.230112 3.583015 4.112182 2.127512 2.489815 8 H 3.204893 3.564670 4.083371 2.117257 2.486180 9 C 3.011073 2.707599 4.084704 2.596748 3.542617 10 H 4.060359 3.781533 5.131157 3.484374 4.307830 11 H 2.898905 2.399263 3.917872 2.820972 3.824779 12 C 3.312455 2.796020 4.297117 3.226022 4.187672 13 H 3.736749 3.446796 4.650854 3.450043 4.239518 14 C 3.794212 2.971284 4.654634 4.113095 5.135049 15 H 4.495085 3.700953 5.240095 4.879901 5.843236 16 H 3.916365 2.938127 4.736389 4.408072 5.477606 6 7 8 9 10 6 C 0.000000 7 H 1.088010 0.000000 8 H 1.087511 1.738366 0.000000 9 C 1.543150 2.156654 2.152026 0.000000 10 H 2.137023 2.492365 2.371728 1.087742 0.000000 11 H 2.170780 3.055789 2.535244 1.084040 1.747124 12 C 2.552481 2.735262 3.461058 1.511953 2.119810 13 H 2.757646 2.504995 3.725314 2.199279 2.621517 14 C 3.710076 4.020565 4.583395 2.511145 3.080752 15 H 4.569168 4.713984 5.511302 3.490748 4.001301 16 H 4.086088 4.624692 4.818286 2.772615 3.327636 11 12 13 14 15 11 H 0.000000 12 C 2.145744 0.000000 13 H 3.070927 1.076830 0.000000 14 C 2.660794 1.316323 2.071942 0.000000 15 H 3.728834 2.091248 2.413998 1.073226 0.000000 16 H 2.487153 2.093893 3.042703 1.075047 1.824747 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 1.443013 1.381003 0.160547 2 1 0 0.481415 1.608963 0.572714 3 1 0 2.119284 2.206941 0.045591 4 6 0 1.786914 0.166104 -0.209860 5 1 0 2.764239 0.009081 -0.634650 6 6 0 0.957155 -1.093855 -0.093388 7 1 0 0.871713 -1.546565 -1.079044 8 1 0 1.511136 -1.803285 0.516935 9 6 0 -0.455849 -0.930335 0.504937 10 1 0 -0.851641 -1.928171 0.680589 11 1 0 -0.399883 -0.435246 1.467692 12 6 0 -1.412208 -0.198632 -0.409388 13 1 0 -1.367375 -0.485189 -1.446421 14 6 0 -2.286239 0.706129 -0.021853 15 1 0 -2.961392 1.172848 -0.713340 16 1 0 -2.364203 1.018139 1.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998253 2.3983542 1.8685546 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 220.9200620458 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= 8.93D-03 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=4723362. 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) = -231.689160202 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35552 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45567 1.48265 1.57862 1.63413 1.67194 Alpha virt. eigenvalues -- 1.73035 1.77554 2.02163 2.05144 2.26908 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207959 0.394869 0.396976 0.547558 -0.045005 -0.069263 2 H 0.394869 0.450782 -0.021075 -0.048625 0.002184 -0.003630 3 H 0.396976 -0.021075 0.469745 -0.052784 -0.002799 0.002569 4 C 0.547558 -0.048625 -0.052784 5.253999 0.404302 0.263886 5 H -0.045005 0.002184 -0.002799 0.404302 0.466371 -0.042547 6 C -0.069263 -0.003630 0.002569 0.263886 -0.042547 5.439352 7 H 0.001096 0.000062 -0.000053 -0.049250 -0.000601 0.382864 8 H 0.000785 0.000054 -0.000055 -0.050227 -0.000553 0.388652 9 C -0.002011 -0.001658 -0.000002 -0.071128 0.002197 0.254150 10 H -0.000061 0.000124 0.000000 0.003430 -0.000030 -0.046787 11 H 0.001616 0.000411 -0.000025 -0.001168 0.000004 -0.039262 12 C -0.003295 0.001550 0.000031 0.004361 -0.000058 -0.084696 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000977 14 C -0.001602 0.002509 0.000015 0.000093 0.000000 0.001826 15 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 16 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.001096 0.000785 -0.002011 -0.000061 0.001616 -0.003295 2 H 0.000062 0.000054 -0.001658 0.000124 0.000411 0.001550 3 H -0.000053 -0.000055 -0.000002 0.000000 -0.000025 0.000031 4 C -0.049250 -0.050227 -0.071128 0.003430 -0.001168 0.004361 5 H -0.000601 -0.000553 0.002197 -0.000030 0.000004 -0.000058 6 C 0.382864 0.388652 0.254150 -0.046787 -0.039262 -0.084696 7 H 0.519205 -0.029126 -0.043154 -0.000899 0.003138 -0.002434 8 H -0.029126 0.507673 -0.040385 -0.002448 -0.001614 0.003671 9 C -0.043154 -0.040385 5.445809 0.388918 0.390944 0.264601 10 H -0.000899 -0.002448 0.388918 0.501115 -0.023217 -0.050417 11 H 0.003138 -0.001614 0.390944 -0.023217 0.491469 -0.049044 12 C -0.002434 0.003671 0.264601 -0.050417 -0.049044 5.271390 13 H 0.002456 -0.000016 -0.040464 0.000518 0.002112 0.398272 14 C 0.000102 -0.000045 -0.079093 -0.000594 0.001948 0.546563 15 H 0.000000 0.000000 0.002574 -0.000071 0.000043 -0.050907 16 H 0.000003 0.000000 -0.001588 0.000127 0.002021 -0.055822 13 14 15 16 1 C -0.000007 -0.001602 0.000009 -0.000025 2 H 0.000087 0.002509 0.000011 0.000276 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000977 0.001826 -0.000067 0.000025 7 H 0.002456 0.000102 0.000000 0.000003 8 H -0.000016 -0.000045 0.000000 0.000000 9 C -0.040464 -0.079093 0.002574 -0.001588 10 H 0.000518 -0.000594 -0.000071 0.000127 11 H 0.002112 0.001948 0.000043 0.002021 12 C 0.398272 0.546563 -0.050907 -0.055822 13 H 0.456242 -0.039814 -0.002193 0.002297 14 C -0.039814 5.197726 0.396763 0.400339 15 H -0.002193 0.396763 0.465351 -0.021718 16 H 0.002297 0.400339 -0.021718 0.472050 Mulliken charges: 1 1 C -0.429599 2 H 0.222069 3 H 0.207460 4 C -0.204733 5 H 0.216545 6 C -0.446096 7 H 0.216589 8 H 0.223634 9 C -0.469710 10 H 0.230291 11 H 0.220622 12 C -0.193765 13 H 0.221207 14 C -0.426736 15 H 0.210202 16 H 0.202019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000070 4 C 0.011812 6 C -0.005873 9 C -0.018797 12 C 0.027442 14 C -0.014515 Electronic spatial extent (au): = 702.2818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0987 YY= -37.8973 ZZ= -38.9858 XY= -1.4898 XZ= -0.7031 YZ= 0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4381 YY= 0.7633 ZZ= -0.3252 XY= -1.4898 XZ= -0.7031 YZ= 0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2933 YYY= 0.1511 ZZZ= -0.6329 XYY= 1.6973 XXY= 5.1657 XXZ= -4.5774 XZZ= -4.3000 YZZ= -1.6714 YYZ= 1.5568 XYZ= -0.5760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4607 YYYY= -260.9153 ZZZZ= -88.6472 XXXY= -16.2476 XXXZ= -5.1140 YYYX= 5.9774 YYYZ= 0.4068 ZZZX= -0.1255 ZZZY= 3.3082 XXYY= -137.9791 XXZZ= -116.5505 YYZZ= -60.3666 XXYZ= -2.5650 YYXZ= 0.1671 ZZXY= -5.1092 N-N= 2.209200620458D+02 E-N=-9.800691964454D+02 KE= 2.312718617259D+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 -0.000000061 -0.000002601 0.000006520 2 1 -0.000001957 -0.000000001 -0.000000395 3 1 -0.000000340 -0.000000145 -0.000002558 4 6 0.000002277 0.000003674 -0.000002963 5 1 -0.000000288 -0.000000235 0.000000549 6 6 0.000005958 0.000002647 -0.000003174 7 1 -0.000000848 0.000000715 0.000000083 8 1 -0.000001752 -0.000001484 -0.000000792 9 6 -0.000005052 -0.000003241 0.000002813 10 1 0.000001065 -0.000001141 -0.000001713 11 1 0.000000628 -0.000000391 0.000000104 12 6 -0.000001029 0.000004751 0.000003055 13 1 0.000001388 0.000000296 -0.000001163 14 6 0.000001827 -0.000004490 0.000000000 15 1 -0.000000398 0.000000426 -0.000000351 16 1 -0.000001419 0.000001219 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006520 RMS 0.000002333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004157 RMS 0.000001458 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00592 0.00608 0.01690 0.01694 Eigenvalues --- 0.03196 0.03196 0.03202 0.03203 0.03640 Eigenvalues --- 0.03941 0.05271 0.05403 0.09421 0.09936 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28242 0.31038 0.31155 Eigenvalues --- 0.35044 0.35075 0.35102 0.35511 0.36340 Eigenvalues --- 0.36380 0.36599 0.36772 0.36825 0.37135 Eigenvalues --- 0.62856 0.62978 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48659 0.00000 0.00000 -0.00001 -0.00001 2.48658 R4 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R5 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R6 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R7 2.05510 0.00000 0.00000 0.00001 0.00001 2.05510 R8 2.91613 0.00000 0.00000 -0.00001 -0.00001 2.91612 R9 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 R10 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R11 2.85718 0.00000 0.00000 0.00001 0.00001 2.85718 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R14 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 A1 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 A2 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A3 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A4 2.07457 0.00000 0.00000 -0.00001 -0.00001 2.07456 A5 2.21908 0.00000 0.00000 0.00002 0.00002 2.21909 A6 1.98944 0.00000 0.00000 -0.00001 -0.00001 1.98943 A7 1.89632 0.00000 0.00000 -0.00002 -0.00002 1.89630 A8 1.88289 0.00000 0.00000 0.00000 0.00000 1.88289 A9 2.03056 0.00000 0.00000 0.00002 0.00002 2.03058 A10 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A11 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A12 1.89438 0.00000 0.00000 0.00000 0.00000 1.89438 A13 1.87400 0.00000 0.00000 0.00001 0.00001 1.87402 A14 1.92354 0.00000 0.00000 -0.00001 -0.00001 1.92353 A15 1.97795 0.00000 0.00000 0.00001 0.00001 1.97796 A16 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86954 A17 1.88751 0.00000 0.00000 0.00001 0.00001 1.88752 A18 1.92699 0.00000 0.00000 -0.00001 -0.00001 1.92697 A19 2.01226 0.00000 0.00000 0.00001 0.00001 2.01227 A20 2.18291 0.00000 0.00000 -0.00001 -0.00001 2.18289 A21 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A22 2.12578 0.00000 0.00000 0.00000 0.00000 2.12578 A23 2.12771 0.00000 0.00000 0.00000 0.00000 2.12770 A24 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 D1 3.12155 0.00000 0.00000 0.00003 0.00003 3.12158 D2 -0.03614 0.00000 0.00000 0.00003 0.00003 -0.03611 D3 -0.00092 0.00000 0.00000 -0.00007 -0.00007 -0.00099 D4 3.12458 0.00000 0.00000 -0.00007 -0.00007 3.12451 D5 2.16936 0.00000 0.00000 -0.00004 -0.00004 2.16932 D6 -2.11390 0.00000 0.00000 -0.00006 -0.00006 -2.11396 D7 0.01854 0.00000 0.00000 -0.00004 -0.00004 0.01850 D8 -0.98766 0.00000 0.00000 -0.00004 -0.00004 -0.98770 D9 1.01226 0.00000 0.00000 -0.00005 -0.00005 1.01221 D10 -3.13848 0.00000 0.00000 -0.00004 -0.00004 -3.13852 D11 -2.97425 0.00000 0.00000 -0.00004 -0.00004 -2.97430 D12 -0.94362 0.00000 0.00000 -0.00005 -0.00005 -0.94367 D13 1.22570 0.00000 0.00000 -0.00007 -0.00007 1.22564 D14 1.16010 0.00000 0.00000 -0.00004 -0.00004 1.16007 D15 -3.09245 0.00000 0.00000 -0.00005 -0.00005 -3.09250 D16 -0.92313 0.00000 0.00000 -0.00006 -0.00006 -0.92319 D17 -0.84787 0.00000 0.00000 -0.00003 -0.00003 -0.84790 D18 1.18277 0.00000 0.00000 -0.00004 -0.00004 1.18273 D19 -2.93109 0.00000 0.00000 -0.00006 -0.00006 -2.93115 D20 0.74743 0.00000 0.00000 0.00006 0.00006 0.74749 D21 -2.42652 0.00000 0.00000 0.00001 0.00001 -2.42651 D22 -1.32804 0.00000 0.00000 0.00004 0.00004 -1.32801 D23 1.78119 0.00000 0.00000 -0.00002 -0.00002 1.78117 D24 2.91487 0.00000 0.00000 0.00005 0.00005 2.91493 D25 -0.25908 0.00000 0.00000 0.00000 0.00000 -0.25908 D26 -3.10934 0.00000 0.00000 0.00002 0.00002 -3.10933 D27 0.03149 0.00000 0.00000 0.00008 0.00008 0.03157 D28 -0.00140 0.00000 0.00000 -0.00004 -0.00004 -0.00144 D29 3.13944 0.00000 0.00000 0.00002 0.00002 3.13946 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-6.864358D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.088 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.084 -DE/DX = 0.0 ! ! R11 R(9,12) 1.512 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3021 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6585 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0309 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8642 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1437 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9864 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.651 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8817 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3424 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0804 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8709 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5401 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.3725 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2105 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.328 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1172 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1463 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.4083 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.294 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0713 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6092 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7982 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9085 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2933 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8519 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.0704 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0526 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0251 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.2954 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.1175 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.0622 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5887 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.9984 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8219 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.4122 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.0655 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2275 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4688 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.1844 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8914 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -48.5791 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.7676 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.9394 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 42.8244 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -139.0295 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -76.0914 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 102.0548 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 167.0098 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -14.844 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.1521 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.8044 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.08 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443013 1.381003 -0.160547 2 1 0 -0.481415 1.608963 -0.572714 3 1 0 -2.119284 2.206941 -0.045591 4 6 0 -1.786914 0.166104 0.209860 5 1 0 -2.764239 0.009081 0.634650 6 6 0 -0.957155 -1.093855 0.093388 7 1 0 -0.871713 -1.546565 1.079044 8 1 0 -1.511136 -1.803285 -0.516935 9 6 0 0.455849 -0.930335 -0.504937 10 1 0 0.851641 -1.928171 -0.680589 11 1 0 0.399883 -0.435246 -1.467692 12 6 0 1.412208 -0.198632 0.409388 13 1 0 1.367375 -0.485189 1.446421 14 6 0 2.286239 0.706129 0.021853 15 1 0 2.961392 1.172848 0.713340 16 1 0 2.364203 1.018139 -1.003963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070755 0.000000 3 H 1.073653 1.821551 0.000000 4 C 1.315845 2.097281 2.083444 0.000000 5 H 2.064012 3.037867 2.389410 1.077158 0.000000 6 C 2.534849 2.824047 3.502158 1.513130 2.185175 7 H 3.230112 3.583015 4.112182 2.127512 2.489815 8 H 3.204893 3.564670 4.083371 2.117257 2.486180 9 C 3.011073 2.707599 4.084704 2.596748 3.542617 10 H 4.060359 3.781533 5.131157 3.484374 4.307830 11 H 2.898905 2.399263 3.917872 2.820972 3.824779 12 C 3.312455 2.796020 4.297117 3.226022 4.187672 13 H 3.736749 3.446796 4.650854 3.450043 4.239518 14 C 3.794212 2.971284 4.654634 4.113095 5.135049 15 H 4.495085 3.700953 5.240095 4.879901 5.843236 16 H 3.916365 2.938127 4.736389 4.408072 5.477606 6 7 8 9 10 6 C 0.000000 7 H 1.088010 0.000000 8 H 1.087511 1.738366 0.000000 9 C 1.543150 2.156654 2.152026 0.000000 10 H 2.137023 2.492365 2.371728 1.087742 0.000000 11 H 2.170780 3.055789 2.535244 1.084040 1.747124 12 C 2.552481 2.735262 3.461058 1.511953 2.119810 13 H 2.757646 2.504995 3.725314 2.199279 2.621517 14 C 3.710076 4.020565 4.583395 2.511145 3.080752 15 H 4.569168 4.713984 5.511302 3.490748 4.001301 16 H 4.086088 4.624692 4.818286 2.772615 3.327636 11 12 13 14 15 11 H 0.000000 12 C 2.145744 0.000000 13 H 3.070927 1.076830 0.000000 14 C 2.660794 1.316323 2.071942 0.000000 15 H 3.728834 2.091248 2.413998 1.073226 0.000000 16 H 2.487153 2.093893 3.042703 1.075047 1.824747 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 1.443013 1.381003 0.160547 2 1 0 0.481415 1.608963 0.572714 3 1 0 2.119284 2.206941 0.045591 4 6 0 1.786914 0.166104 -0.209860 5 1 0 2.764239 0.009081 -0.634650 6 6 0 0.957155 -1.093855 -0.093388 7 1 0 0.871713 -1.546565 -1.079044 8 1 0 1.511136 -1.803285 0.516935 9 6 0 -0.455849 -0.930335 0.504937 10 1 0 -0.851641 -1.928171 0.680589 11 1 0 -0.399883 -0.435246 1.467692 12 6 0 -1.412208 -0.198632 -0.409388 13 1 0 -1.367375 -0.485189 -1.446421 14 6 0 -2.286239 0.706129 -0.021853 15 1 0 -2.961392 1.172848 -0.713340 16 1 0 -2.364203 1.018139 1.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998253 2.3983542 1.8685546 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|PB1611|06-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.44 301265,1.38100275,-0.16054729|H,-0.48141527,1.60896296,-0.57271367|H,- 2.11928392,2.20694051,-0.04559051|C,-1.78691356,0.1661039,0.20985984|H ,-2.76423945,0.00908149,0.63464975|C,-0.95715484,-1.09385481,0.0933879 3|H,-0.87171276,-1.54656535,1.0790438|H,-1.51113567,-1.80328502,-0.516 93521|C,0.45584945,-0.93033478,-0.50493671|H,0.85164138,-1.92817122,-0 .68058944|H,0.39988278,-0.43524627,-1.46769212|C,1.41220772,-0.1986317 3,0.40938815|H,1.36737461,-0.48518895,1.446421|C,2.28623936,0.70612878 ,0.0218529|H,2.9613924,1.17284787,0.71334037|H,2.36420305,1.0181393,-1 .00396293||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=4.1 04e-009|RMSF=2.333e-006|Dipole=-0.0503934,-0.2044791,0.0114482|Quadrup ole=-0.3257064,0.5675196,-0.2418132,1.1075994,-0.5227117,-0.7151345|PG =C01 [X(C6H10)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 14:49:14 2014.