Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3144. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\CONFIG4_3.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 1.44318 1.38091 0.16088 H 0.4816 1.60887 0.57309 H 2.1195 2.20682 0.04604 C 1.78696 0.16606 -0.20978 H 2.76427 0.00902 -0.63461 C 0.95711 -1.09385 -0.09348 H 0.87165 -1.54643 -1.0792 H 1.51103 -1.8034 0.51677 C -0.45588 -0.93026 0.50482 H -0.85171 -1.92807 0.68056 H -0.39988 -0.4351 1.46754 C -1.41222 -0.19854 -0.40952 H -1.3674 -0.48509 -1.44655 C -2.28635 0.7061 -0.02193 H -2.36431 1.01807 1.0039 H -2.96158 1.17276 -0.71339 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) 1.5431 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) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3021 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6581 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0313 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8648 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1431 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9864 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.6512 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.8813 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.3408 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0805 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.8713 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.5413 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.3739 estimate D2E/DX2 ! ! A14 A(6,9,11) 110.2094 estimate D2E/DX2 ! ! A15 A(6,9,12) 113.3289 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1167 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.1477 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.4064 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2953 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0696 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6093 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9081 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7984 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2934 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.8513 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.074 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0498 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.025 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 124.301 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.1117 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 1.0683 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -56.5858 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 58.0014 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.8186 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -170.4002 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.0539 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 70.2363 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.4814 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.1723 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -52.8821 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -48.5676 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7787 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -167.9311 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 42.8229 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -139.0411 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -76.0959 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 102.04 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 167.006 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -14.858 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.8131 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -178.1441 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.8747 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0826 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 1.443177 1.380908 0.160875 2 1 0 0.481599 1.608865 0.573089 3 1 0 2.119499 2.206821 0.046036 4 6 0 1.786964 0.166057 -0.209777 5 1 0 2.764269 0.009020 -0.634611 6 6 0 0.957109 -1.093848 -0.093484 7 1 0 0.871651 -1.546429 -1.079197 8 1 0 1.511028 -1.803397 0.516766 9 6 0 -0.455875 -0.930256 0.504819 10 1 0 -0.851709 -1.928065 0.680559 11 1 0 -0.399877 -0.435099 1.467538 12 6 0 -1.412218 -0.198537 -0.409521 13 1 0 -1.367403 -0.485085 -1.446554 14 6 0 -2.286350 0.706099 -0.021934 15 1 0 -2.364313 1.018069 1.003895 16 1 0 -2.961581 1.172760 -0.713385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070755 0.000000 3 H 1.073653 1.821552 0.000000 4 C 1.315840 2.097272 2.083444 0.000000 5 H 2.064015 3.037865 2.389422 1.077158 0.000000 6 C 2.534833 2.824020 3.502147 1.513124 2.185169 7 H 3.230127 3.583025 4.112196 2.127510 2.489795 8 H 3.204850 3.564608 4.083341 2.117252 2.486189 9 C 3.011009 2.707518 4.084640 2.596705 3.542579 10 H 4.060280 3.781420 5.131080 3.484342 4.307815 11 H 2.898637 2.398922 3.917610 2.820824 3.824669 12 C 3.312594 2.796206 4.297244 3.226080 4.187695 13 H 3.736993 3.447085 4.651093 3.450164 4.239588 14 C 3.794490 2.971629 4.654921 4.113249 5.135177 15 H 3.916544 2.938341 4.736581 4.408177 5.477703 16 H 4.495503 3.701445 5.240551 4.880138 5.843445 6 7 8 9 10 6 C 0.000000 7 H 1.088009 0.000000 8 H 1.087516 1.738371 0.000000 9 C 1.543131 2.156641 2.152028 0.000000 10 H 2.137027 2.492460 2.371686 1.087746 0.000000 11 H 2.170749 3.055765 2.535304 1.084041 1.747122 12 C 2.552483 2.735203 3.461062 1.511960 2.119838 13 H 2.757671 2.504948 3.725310 2.199299 2.621591 14 C 3.710115 4.020530 4.583432 2.511128 3.080667 15 H 4.086108 4.624650 4.818323 2.772577 3.327495 16 H 4.569236 4.713966 5.511353 3.490739 4.001219 11 12 13 14 15 11 H 0.000000 12 C 2.145727 0.000000 13 H 3.070918 1.076827 0.000000 14 C 2.660759 1.316319 2.071938 0.000000 15 H 2.487101 2.093886 3.042696 1.075048 0.000000 16 H 3.728802 2.091247 2.413999 1.073226 1.824749 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 1.443177 1.380908 0.160875 2 1 0 0.481599 1.608865 0.573089 3 1 0 2.119499 2.206821 0.046036 4 6 0 1.786964 0.166057 -0.209777 5 1 0 2.764269 0.009020 -0.634611 6 6 0 0.957109 -1.093848 -0.093484 7 1 0 0.871651 -1.546429 -1.079197 8 1 0 1.511028 -1.803397 0.516766 9 6 0 -0.455875 -0.930256 0.504819 10 1 0 -0.851709 -1.928065 0.680559 11 1 0 -0.399877 -0.435099 1.467538 12 6 0 -1.412218 -0.198537 -0.409521 13 1 0 -1.367403 -0.485085 -1.446554 14 6 0 -2.286350 0.706099 -0.021934 15 1 0 -2.364313 1.018069 1.003895 16 1 0 -2.961581 1.172760 -0.713385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002641 2.3981523 1.8684993 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 220.9194990383 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) = -231.689160199 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 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35550 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42512 0.50953 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88869 0.92699 Alpha virt. eigenvalues -- 0.96032 0.97486 1.02559 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29960 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41213 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48266 1.57862 1.63413 1.67192 Alpha virt. eigenvalues -- 1.73035 1.77553 2.02163 2.05143 2.26908 Alpha virt. eigenvalues -- 2.57193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207952 0.394873 0.396976 0.547558 -0.045004 -0.069267 2 H 0.394873 0.450794 -0.021076 -0.048627 0.002184 -0.003630 3 H 0.396976 -0.021076 0.469741 -0.052783 -0.002798 0.002569 4 C 0.547558 -0.048627 -0.052783 5.254002 0.404302 0.263885 5 H -0.045004 0.002184 -0.002798 0.404302 0.466369 -0.042547 6 C -0.069267 -0.003630 0.002569 0.263885 -0.042547 5.439371 7 H 0.001096 0.000062 -0.000053 -0.049249 -0.000601 0.382865 8 H 0.000785 0.000054 -0.000055 -0.050228 -0.000552 0.388653 9 C -0.002014 -0.001659 -0.000002 -0.071134 0.002197 0.254139 10 H -0.000061 0.000124 0.000000 0.003430 -0.000030 -0.046787 11 H 0.001617 0.000411 -0.000025 -0.001170 0.000004 -0.039265 12 C -0.003291 0.001550 0.000031 0.004362 -0.000058 -0.084694 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000978 14 C -0.001600 0.002508 0.000015 0.000093 0.000000 0.001827 15 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 16 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C 0.001096 0.000785 -0.002014 -0.000061 0.001617 -0.003291 2 H 0.000062 0.000054 -0.001659 0.000124 0.000411 0.001550 3 H -0.000053 -0.000055 -0.000002 0.000000 -0.000025 0.000031 4 C -0.049249 -0.050228 -0.071134 0.003430 -0.001170 0.004362 5 H -0.000601 -0.000552 0.002197 -0.000030 0.000004 -0.000058 6 C 0.382865 0.388653 0.254139 -0.046787 -0.039265 -0.084694 7 H 0.519203 -0.029125 -0.043155 -0.000898 0.003138 -0.002435 8 H -0.029125 0.507673 -0.040385 -0.002449 -0.001614 0.003670 9 C -0.043155 -0.040385 5.445818 0.388921 0.390943 0.264606 10 H -0.000898 -0.002449 0.388921 0.501106 -0.023217 -0.050411 11 H 0.003138 -0.001614 0.390943 -0.023217 0.491478 -0.049047 12 C -0.002435 0.003670 0.264606 -0.050411 -0.049047 5.271386 13 H 0.002457 -0.000016 -0.040462 0.000519 0.002112 0.398272 14 C 0.000102 -0.000045 -0.079098 -0.000595 0.001948 0.546561 15 H 0.000003 0.000000 -0.001588 0.000127 0.002021 -0.055824 16 H 0.000000 0.000000 0.002574 -0.000071 0.000043 -0.050906 13 14 15 16 1 C -0.000007 -0.001600 -0.000025 0.000009 2 H 0.000087 0.002508 0.000276 0.000011 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 -0.000004 0.000000 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000978 0.001827 0.000025 -0.000067 7 H 0.002457 0.000102 0.000003 0.000000 8 H -0.000016 -0.000045 0.000000 0.000000 9 C -0.040462 -0.079098 -0.001588 0.002574 10 H 0.000519 -0.000595 0.000127 -0.000071 11 H 0.002112 0.001948 0.002021 0.000043 12 C 0.398272 0.546561 -0.055824 -0.050906 13 H 0.456240 -0.039814 0.002297 -0.002193 14 C -0.039814 5.197728 0.400341 0.396763 15 H 0.002297 0.400341 0.472051 -0.021718 16 H -0.002193 0.396763 -0.021718 0.465351 Mulliken charges: 1 1 C -0.429597 2 H 0.222059 3 H 0.207462 4 C -0.204726 5 H 0.216546 6 C -0.446102 7 H 0.216589 8 H 0.223633 9 C -0.469703 10 H 0.230291 11 H 0.220622 12 C -0.193770 13 H 0.221206 14 C -0.426732 15 H 0.202018 16 H 0.210202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000075 4 C 0.011820 6 C -0.005879 9 C -0.018790 12 C 0.027436 14 C -0.014512 Electronic spatial extent (au): = 702.3007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5198 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0982 YY= -37.8978 ZZ= -38.9856 XY= -1.4894 XZ= -0.7032 YZ= 0.9623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7628 ZZ= -0.3251 XY= -1.4894 XZ= -0.7032 YZ= 0.9623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2910 YYY= 0.1498 ZZZ= -0.6348 XYY= 1.6983 XXY= 5.1664 XXZ= -4.5776 XZZ= -4.3005 YZZ= -1.6710 YYZ= 1.5583 XYZ= -0.5750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4976 YYYY= -260.8937 ZZZZ= -88.6514 XXXY= -16.2468 XXXZ= -5.1332 YYYX= 5.9787 YYYZ= 0.3935 ZZZX= -0.1458 ZZZY= 3.2929 XXYY= -137.9825 XXZZ= -116.5597 YYZZ= -60.3627 XXYZ= -2.5682 YYXZ= 0.1626 ZZXY= -5.1086 N-N= 2.209194990383D+02 E-N=-9.800680993245D+02 KE= 2.312719130619D+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 -0.000003156 0.000004340 -0.000011810 2 1 0.000001676 0.000001204 0.000002031 3 1 0.000000379 -0.000000685 0.000004127 4 6 0.000004183 -0.000001695 0.000003542 5 1 -0.000000246 0.000001408 -0.000001103 6 6 -0.000000310 -0.000001342 0.000000507 7 1 0.000001607 -0.000000284 -0.000000268 8 1 -0.000000463 0.000000440 -0.000000803 9 6 0.000002951 0.000001266 0.000002436 10 1 -0.000002211 0.000002871 -0.000002616 11 1 -0.000001701 -0.000003674 0.000001765 12 6 -0.000005791 -0.000012049 0.000003118 13 1 0.000002464 0.000001676 -0.000001015 14 6 -0.000001157 0.000003952 0.000000319 15 1 -0.000000444 0.000000346 -0.000000430 16 1 0.000002220 0.000002226 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012049 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005609 RMS 0.000002233 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 0.01693 Eigenvalues --- 0.03196 0.03196 0.03202 0.03203 0.03640 Eigenvalues --- 0.03940 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 0.28243 0.31039 0.31154 Eigenvalues --- 0.35044 0.35074 0.35101 0.35511 0.36340 Eigenvalues --- 0.36380 0.36599 0.36772 0.36825 0.37135 Eigenvalues --- 0.62857 0.62979 RFO step: Lambda=-1.59379617D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053003 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 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 2.48658 0.00000 0.00000 0.00001 0.00001 2.48658 R4 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R5 2.85939 0.00001 0.00000 0.00002 0.00002 2.85941 R6 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R7 2.05511 0.00000 0.00000 0.00000 0.00000 2.05510 R8 2.91609 0.00000 0.00000 0.00002 0.00002 2.91611 R9 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05554 R10 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R11 2.85719 0.00000 0.00000 0.00000 0.00000 2.85719 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48748 0.00000 0.00000 0.00001 0.00001 2.48749 R14 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R15 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 A1 2.02986 0.00000 0.00000 -0.00001 -0.00001 2.02984 A2 2.14079 0.00000 0.00000 0.00001 0.00001 2.14080 A3 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A4 2.07458 0.00000 0.00000 -0.00002 -0.00002 2.07457 A5 2.21907 0.00000 0.00000 0.00002 0.00002 2.21909 A6 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A7 1.89632 0.00000 0.00000 -0.00003 -0.00003 1.89629 A8 1.88288 0.00000 0.00000 0.00002 0.00002 1.88290 A9 2.03053 0.00000 0.00000 0.00002 0.00002 2.03056 A10 1.85145 0.00000 0.00000 -0.00001 -0.00001 1.85144 A11 1.90016 0.00000 0.00000 0.00001 0.00001 1.90017 A12 1.89440 0.00000 0.00000 -0.00001 -0.00001 1.89440 A13 1.87403 0.00000 0.00000 0.00002 0.00002 1.87405 A14 1.92352 0.00000 0.00000 0.00002 0.00002 1.92353 A15 1.97796 0.00000 0.00000 -0.00001 -0.00001 1.97795 A16 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86953 A17 1.88753 0.00000 0.00000 -0.00002 -0.00002 1.88751 A18 1.92696 0.00000 0.00000 0.00001 0.00001 1.92696 A19 2.01228 0.00000 0.00000 0.00000 0.00000 2.01228 A20 2.18288 0.00000 0.00000 0.00001 0.00001 2.18288 A21 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A22 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A23 2.12578 0.00000 0.00000 0.00000 0.00000 2.12579 A24 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 D1 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D2 -0.03620 0.00000 0.00000 0.00011 0.00011 -0.03609 D3 -0.00087 0.00000 0.00000 -0.00016 -0.00016 -0.00103 D4 3.12458 0.00000 0.00000 -0.00006 -0.00006 3.12452 D5 2.16946 0.00000 0.00000 -0.00023 -0.00023 2.16923 D6 -2.11380 0.00000 0.00000 -0.00025 -0.00025 -2.11405 D7 0.01864 0.00000 0.00000 -0.00023 -0.00023 0.01842 D8 -0.98761 0.00000 0.00000 -0.00013 -0.00013 -0.98774 D9 1.01232 0.00000 0.00000 -0.00016 -0.00016 1.01216 D10 -3.13843 0.00000 0.00000 -0.00013 -0.00013 -3.13856 D11 -2.97405 0.00000 0.00000 -0.00067 -0.00067 -2.97472 D12 -0.94342 0.00000 0.00000 -0.00067 -0.00067 -0.94409 D13 1.22585 0.00000 0.00000 -0.00066 -0.00066 1.22520 D14 1.16032 0.00000 0.00000 -0.00065 -0.00065 1.15967 D15 -3.09224 0.00000 0.00000 -0.00065 -0.00065 -3.09289 D16 -0.92297 0.00000 0.00000 -0.00063 -0.00063 -0.92360 D17 -0.84766 0.00000 0.00000 -0.00064 -0.00064 -0.84830 D18 1.18296 0.00000 0.00000 -0.00063 -0.00063 1.18233 D19 -2.93095 0.00000 0.00000 -0.00062 -0.00062 -2.93157 D20 0.74740 0.00000 0.00000 0.00000 0.00000 0.74740 D21 -2.42673 0.00000 0.00000 0.00024 0.00024 -2.42649 D22 -1.32812 0.00000 0.00000 -0.00001 -0.00001 -1.32813 D23 1.78093 0.00000 0.00000 0.00023 0.00023 1.78117 D24 2.91481 0.00000 0.00000 0.00001 0.00001 2.91482 D25 -0.25932 0.00000 0.00000 0.00026 0.00026 -0.25907 D26 0.03165 0.00000 0.00000 -0.00012 -0.00012 0.03152 D27 -3.10920 0.00000 0.00000 -0.00021 -0.00021 -3.10941 D28 3.13941 0.00000 0.00000 0.00013 0.00013 3.13953 D29 -0.00144 0.00000 0.00000 0.00004 0.00004 -0.00140 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-7.968998D-09 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) 1.5431 -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) 1.075 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3021 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6581 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0313 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8648 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1431 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9864 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6512 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3408 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0805 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8713 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5413 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.3739 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2094 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3289 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1167 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1477 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.4064 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2953 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0696 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6093 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9081 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7984 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2934 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8513 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.074 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0498 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.025 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.301 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.1117 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.0683 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5858 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 58.0014 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8186 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.4002 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.0539 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2363 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4814 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.1723 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8821 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -48.5676 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.7787 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.9311 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 42.8229 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -139.0411 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -76.0959 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 102.04 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 167.006 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -14.858 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.8131 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.1441 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8747 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443177 1.380908 0.160875 2 1 0 0.481599 1.608865 0.573089 3 1 0 2.119499 2.206821 0.046036 4 6 0 1.786964 0.166057 -0.209777 5 1 0 2.764269 0.009020 -0.634611 6 6 0 0.957109 -1.093848 -0.093484 7 1 0 0.871651 -1.546429 -1.079197 8 1 0 1.511028 -1.803397 0.516766 9 6 0 -0.455875 -0.930256 0.504819 10 1 0 -0.851709 -1.928065 0.680559 11 1 0 -0.399877 -0.435099 1.467538 12 6 0 -1.412218 -0.198537 -0.409521 13 1 0 -1.367403 -0.485085 -1.446554 14 6 0 -2.286350 0.706099 -0.021934 15 1 0 -2.364313 1.018069 1.003895 16 1 0 -2.961581 1.172760 -0.713385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070755 0.000000 3 H 1.073653 1.821552 0.000000 4 C 1.315840 2.097272 2.083444 0.000000 5 H 2.064015 3.037865 2.389422 1.077158 0.000000 6 C 2.534833 2.824020 3.502147 1.513124 2.185169 7 H 3.230127 3.583025 4.112196 2.127510 2.489795 8 H 3.204850 3.564608 4.083341 2.117252 2.486189 9 C 3.011009 2.707518 4.084640 2.596705 3.542579 10 H 4.060280 3.781420 5.131080 3.484342 4.307815 11 H 2.898637 2.398922 3.917610 2.820824 3.824669 12 C 3.312594 2.796206 4.297244 3.226080 4.187695 13 H 3.736993 3.447085 4.651093 3.450164 4.239588 14 C 3.794490 2.971629 4.654921 4.113249 5.135177 15 H 3.916544 2.938341 4.736581 4.408177 5.477703 16 H 4.495503 3.701445 5.240551 4.880138 5.843445 6 7 8 9 10 6 C 0.000000 7 H 1.088009 0.000000 8 H 1.087516 1.738371 0.000000 9 C 1.543131 2.156641 2.152028 0.000000 10 H 2.137027 2.492460 2.371686 1.087746 0.000000 11 H 2.170749 3.055765 2.535304 1.084041 1.747122 12 C 2.552483 2.735203 3.461062 1.511960 2.119838 13 H 2.757671 2.504948 3.725310 2.199299 2.621591 14 C 3.710115 4.020530 4.583432 2.511128 3.080667 15 H 4.086108 4.624650 4.818323 2.772577 3.327495 16 H 4.569236 4.713966 5.511353 3.490739 4.001219 11 12 13 14 15 11 H 0.000000 12 C 2.145727 0.000000 13 H 3.070918 1.076827 0.000000 14 C 2.660759 1.316319 2.071938 0.000000 15 H 2.487101 2.093886 3.042696 1.075048 0.000000 16 H 3.728802 2.091247 2.413999 1.073226 1.824749 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 1.443177 1.380908 0.160875 2 1 0 0.481599 1.608865 0.573089 3 1 0 2.119499 2.206821 0.046036 4 6 0 1.786964 0.166057 -0.209777 5 1 0 2.764269 0.009020 -0.634611 6 6 0 0.957109 -1.093848 -0.093484 7 1 0 0.871651 -1.546429 -1.079197 8 1 0 1.511028 -1.803397 0.516766 9 6 0 -0.455875 -0.930256 0.504819 10 1 0 -0.851709 -1.928065 0.680559 11 1 0 -0.399877 -0.435099 1.467538 12 6 0 -1.412218 -0.198537 -0.409521 13 1 0 -1.367403 -0.485085 -1.446554 14 6 0 -2.286350 0.706099 -0.021934 15 1 0 -2.364313 1.018069 1.003895 16 1 0 -2.961581 1.172760 -0.713385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002641 2.3981523 1.8684993 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.44 3177,1.380908,0.160875|H,0.481599,1.608865,0.573089|H,2.119499,2.20682 1,0.046036|C,1.786964,0.166057,-0.209777|H,2.764269,0.00902,-0.634611| C,0.957109,-1.093848,-0.093484|H,0.871651,-1.546429,-1.079197|H,1.5110 28,-1.803397,0.516766|C,-0.455875,-0.930256,0.504819|H,-0.851709,-1.92 8065,0.680559|H,-0.399877,-0.435099,1.467538|C,-1.412218,-0.198537,-0. 409521|H,-1.367403,-0.485085,-1.446554|C,-2.28635,0.706099,-0.021934|H ,-2.364313,1.018069,1.003895|H,-2.961581,1.17276,-0.713385||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=4.104e-009|RMSF=3.285e-0 06|Dipole=0.0503706,-0.2044918,-0.0114589|Quadrupole=-0.3253997,0.5670 953,-0.2416957,-1.1073427,-0.5228376,0.715473|PG=C01 [X(C6H10)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:11:55 2013.