Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9544. 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\ANTI ATTEMPT 2opt2.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 2.27586 -0.96978 0.13281 H 2.0431 -1.40265 1.08828 H 3.00767 -1.48597 -0.45905 C 1.69713 0.1356 -0.28706 H 1.95596 0.53991 -1.25144 C 0.65964 0.91635 0.48222 H 0.5152 0.48262 1.46469 H 1.00995 1.93631 0.61602 C -0.70277 0.95808 -0.26264 H -1.36266 1.65956 0.23564 H -0.53578 1.3258 -1.27201 C -1.35251 -0.40214 -0.31717 H -0.77275 -1.17427 -0.7899 C -2.53786 -0.68341 0.18131 H -3.14284 0.0615 0.66536 H -2.95472 -1.67107 0.12554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5092 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0844 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3756 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7802 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8439 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6716 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0298 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2978 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.286 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0685 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8651 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8795 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.185 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4557 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3169 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6383 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7725 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.536 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7446 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7306 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5469 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.5336 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9128 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9606 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7771 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2623 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9841 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3294 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1982 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8529 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 4.5299 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8302 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.1947 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -175.8019 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.5017 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.4735 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -170.5926 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -53.5163 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7064 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.0517 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.872 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -54.6493 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2591 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 66.8173 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -171.96 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -58.2096 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.8442 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -179.6637 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -0.6099 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 62.3782 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -118.5679 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.6498 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.4261 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.6649 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.411 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 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -3.142842 0.061503 0.665364 16 1 0 -2.954723 -1.671073 0.125537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073451 1.825255 0.000000 4 C 1.316469 2.092243 2.092028 0.000000 5 H 2.073077 3.042271 2.416225 1.077257 0.000000 6 C 2.508340 2.767504 3.488611 1.509227 2.197215 7 H 2.642594 2.455696 3.713293 2.141500 3.075134 8 H 3.206462 3.526915 4.105931 2.128455 2.516402 9 C 3.570048 3.864952 4.447391 2.537043 2.867303 10 H 4.490304 4.658688 5.429248 3.458035 3.805035 11 H 3.892113 4.434645 4.595975 2.715256 2.612822 12 C 3.699969 3.808743 4.495108 3.096839 3.564591 13 H 3.191736 3.392448 3.807643 2.840582 3.255344 14 C 4.822471 4.724946 5.639773 4.338815 4.872752 15 H 5.541610 5.405240 6.441097 4.933351 5.468162 16 H 5.277386 5.096780 5.993837 5.007401 5.558715 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 H 1.086706 1.754490 0.000000 9 C 1.553288 2.166376 2.159249 0.000000 10 H 2.168604 2.534188 2.418788 1.084353 0.000000 11 H 2.161947 3.050422 2.515286 1.087167 1.751615 12 C 2.534994 2.728771 3.452592 1.508423 2.134551 13 H 2.835612 3.080139 3.851009 2.197681 3.070880 14 C 3.588003 3.511106 4.431571 2.501830 2.621746 15 H 3.901686 3.767961 4.556642 2.760256 2.430534 16 H 4.459327 4.297919 5.382601 3.483453 3.693225 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 H 2.557128 1.075072 0.000000 14 C 3.187064 1.316301 2.073599 0.000000 15 H 3.485488 2.094185 3.043394 1.074801 0.000000 16 H 4.097029 2.091235 2.417819 1.073485 1.824451 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 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -3.142842 0.061503 0.665364 16 1 0 -2.954723 -1.671073 0.125537 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080008 1.9301783 1.6595838 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 217.6648900759 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= 9.80D-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=4722955. 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) = -231.692661216 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195661 0.399409 0.395995 0.541970 -0.041058 -0.078906 2 H 0.399409 0.464953 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395995 -0.021369 0.466342 -0.051578 -0.002096 0.002579 4 C 0.541970 -0.054380 -0.051578 5.288902 0.397758 0.270155 5 H -0.041058 0.002299 -0.002096 0.397758 0.460400 -0.040629 6 C -0.078906 -0.001786 0.002579 0.270155 -0.040629 5.455974 7 H 0.001849 0.002247 0.000054 -0.048850 0.002209 0.388730 8 H 0.001061 0.000055 -0.000063 -0.048691 -0.000655 0.386857 9 C 0.000615 0.000001 -0.000071 -0.091485 0.000038 0.248858 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037512 11 H 0.000181 0.000006 0.000000 -0.001455 0.001979 -0.048720 12 C 0.000109 0.000067 0.000002 -0.000164 0.000154 -0.090468 13 H 0.001675 0.000050 0.000035 0.004260 0.000078 -0.001727 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000539 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001849 0.001061 0.000615 -0.000048 0.000181 0.000109 2 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000067 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 C -0.048850 -0.048691 -0.091485 0.003526 -0.001455 -0.000164 5 H 0.002209 -0.000655 0.000038 -0.000037 0.001979 0.000154 6 C 0.388730 0.386857 0.248858 -0.037512 -0.048720 -0.090468 7 H 0.489408 -0.021915 -0.041349 -0.000743 0.003158 -0.000314 8 H -0.021915 0.503813 -0.044837 -0.002193 -0.000456 0.004085 9 C -0.041349 -0.044837 5.462640 0.393966 0.383744 0.265652 10 H -0.000743 -0.002193 0.393966 0.491675 -0.023279 -0.050614 11 H 0.003158 -0.000456 0.383744 -0.023279 0.514251 -0.048365 12 C -0.000314 0.004085 0.265652 -0.050614 -0.048365 5.290725 13 H 0.000339 0.000020 -0.039533 0.002173 -0.000048 0.394985 14 C 0.000863 -0.000026 -0.080365 0.001973 0.000665 0.544567 15 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054822 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001675 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004260 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001727 0.000539 0.000012 -0.000070 7 H 0.000339 0.000863 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039533 -0.080365 -0.001840 0.002671 10 H 0.002173 0.001973 0.002396 0.000058 11 H -0.000048 0.000665 0.000083 -0.000066 12 C 0.394985 0.544567 -0.054822 -0.051774 13 H 0.441877 -0.038969 0.002189 -0.001941 14 C -0.038969 5.195735 0.399799 0.396779 15 H 0.002189 0.399799 0.472545 -0.021971 16 H -0.001941 0.396779 -0.021971 0.467841 Mulliken charges: 1 1 C -0.418568 2 H 0.208445 3 H 0.210168 4 C -0.210166 5 H 0.219561 6 C -0.453886 7 H 0.224278 8 H 0.222946 9 C -0.458705 10 H 0.218661 11 H 0.218323 12 C -0.203826 13 H 0.234537 14 C -0.421817 15 H 0.201566 16 H 0.208481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000045 4 C 0.009396 6 C -0.006662 9 C -0.021720 12 C 0.030711 14 C -0.011770 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4745 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8357 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2195 XXXZ= -30.3016 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648900759D+02 E-N=-9.735466241684D+02 KE= 2.312811568026D+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 0.000000545 -0.000007473 -0.000003120 2 1 0.000005939 0.000002093 0.000006716 3 1 -0.000003001 -0.000002544 -0.000000661 4 6 0.000003419 -0.000002392 -0.000004446 5 1 0.000003250 0.000004471 0.000003257 6 6 -0.000024398 0.000002602 -0.000012594 7 1 0.000007805 0.000001854 0.000006773 8 1 0.000003978 -0.000003435 0.000004851 9 6 0.000016448 0.000009407 0.000007091 10 1 -0.000006178 0.000006247 -0.000004512 11 1 -0.000008783 0.000000210 -0.000000653 12 6 0.000011379 -0.000008309 0.000000957 13 1 -0.000000147 -0.000001875 -0.000008863 14 6 -0.000001455 -0.000006722 0.000013913 15 1 -0.000006907 0.000003017 -0.000004022 16 1 -0.000001893 0.000002848 -0.000004688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024398 RMS 0.000007042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011390 RMS 0.000004340 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 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27373 0.31428 0.31509 Eigenvalues --- 0.35142 0.35196 0.35473 0.35560 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36797 Eigenvalues --- 0.62819 0.62862 RFO step: Lambda=-2.39219289D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042809 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85202 0.00001 0.00000 0.00003 0.00003 2.85205 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.05358 0.00000 0.00000 0.00000 0.00000 2.05357 R8 2.93529 0.00000 0.00000 -0.00001 -0.00001 2.93528 R9 2.04913 0.00001 0.00000 0.00002 0.00002 2.04915 R10 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R11 2.85051 0.00001 0.00000 0.00003 0.00003 2.85054 R12 2.03159 0.00001 0.00000 0.00001 0.00001 2.03161 R13 2.48745 0.00001 0.00000 0.00002 0.00002 2.48747 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A2 2.12547 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A4 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A5 2.18218 0.00000 0.00000 0.00000 0.00000 2.18219 A6 2.01233 0.00000 0.00000 -0.00001 -0.00001 2.01231 A7 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A8 1.90360 0.00000 0.00000 -0.00001 -0.00001 1.90359 A9 1.95241 0.00000 0.00000 0.00002 0.00002 1.95243 A10 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88279 A11 1.90564 0.00001 0.00000 0.00006 0.00006 1.90570 A12 1.89291 0.00000 0.00000 0.00004 0.00004 1.89295 A13 1.90794 0.00000 0.00000 0.00006 0.00006 1.90800 A14 1.89610 0.00001 0.00000 0.00005 0.00005 1.89614 A15 1.95080 -0.00001 0.00000 -0.00002 -0.00002 1.95078 A16 1.87686 -0.00001 0.00000 -0.00006 -0.00006 1.87680 A17 1.91541 0.00000 0.00000 0.00004 0.00004 1.91544 A18 1.91516 0.00000 0.00000 -0.00007 -0.00007 1.91509 A19 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A20 2.17352 0.00000 0.00000 0.00000 0.00000 2.17352 A21 2.09287 0.00000 0.00000 0.00000 0.00000 2.09288 A22 2.12861 0.00000 0.00000 0.00002 0.00002 2.12863 A23 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 -3.14131 -0.00001 0.00000 -0.00025 -0.00025 -3.14156 D2 -0.00575 -0.00001 0.00000 -0.00020 -0.00020 -0.00595 D3 0.00346 0.00000 0.00000 -0.00013 -0.00013 0.00333 D4 3.13902 0.00000 0.00000 -0.00008 -0.00008 3.13895 D5 0.07906 0.00000 0.00000 -0.00006 -0.00006 0.07900 D6 2.14379 -0.00001 0.00000 -0.00017 -0.00017 2.14362 D7 -2.04543 0.00000 0.00000 -0.00012 -0.00012 -2.04555 D8 -3.06832 0.00000 0.00000 -0.00001 -0.00001 -3.06833 D9 -1.00359 0.00000 0.00000 -0.00012 -0.00012 -1.00372 D10 1.09037 0.00000 0.00000 -0.00007 -0.00007 1.09030 D11 -2.97740 0.00000 0.00000 -0.00054 -0.00054 -2.97795 D12 -0.93404 0.00000 0.00000 -0.00056 -0.00056 -0.93459 D13 1.18170 0.00000 0.00000 -0.00063 -0.00063 1.18107 D14 1.17027 0.00000 0.00000 -0.00054 -0.00054 1.16974 D15 -3.06955 0.00000 0.00000 -0.00055 -0.00055 -3.07009 D16 -0.95381 0.00000 0.00000 -0.00062 -0.00062 -0.95443 D17 -0.87719 0.00000 0.00000 -0.00052 -0.00052 -0.87771 D18 1.16618 0.00000 0.00000 -0.00053 -0.00053 1.16565 D19 -3.00127 0.00000 0.00000 -0.00060 -0.00060 -3.00187 D20 -1.01595 0.00000 0.00000 -0.00014 -0.00014 -1.01609 D21 2.10913 0.00000 0.00000 0.00012 0.00012 2.10925 D22 -3.13572 -0.00001 0.00000 -0.00024 -0.00024 -3.13596 D23 -0.01064 0.00000 0.00000 0.00002 0.00002 -0.01063 D24 1.08871 0.00000 0.00000 -0.00014 -0.00014 1.08856 D25 -2.06940 0.00001 0.00000 0.00011 0.00011 -2.06929 D26 0.01134 0.00000 0.00000 0.00006 0.00006 0.01140 D27 -3.13158 -0.00001 0.00000 -0.00028 -0.00028 -3.13186 D28 3.13574 0.00001 0.00000 0.00033 0.00033 3.13607 D29 -0.00717 0.00000 0.00000 -0.00002 -0.00002 -0.00719 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.196095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3756 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7802 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8439 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6716 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0298 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2978 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.286 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0685 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8651 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8795 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.185 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4557 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3169 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6383 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7725 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.536 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7446 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7306 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5469 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5336 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9128 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9606 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7771 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2623 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9841 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3294 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1982 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8529 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5299 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8302 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1947 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8019 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5017 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4735 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5926 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5163 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7064 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0517 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.872 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6493 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2591 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8173 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.96 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2096 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8442 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6637 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6099 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3782 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5679 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6498 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4261 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6649 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -3.142842 0.061503 0.665364 16 1 0 -2.954723 -1.671073 0.125537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073451 1.825255 0.000000 4 C 1.316469 2.092243 2.092028 0.000000 5 H 2.073077 3.042271 2.416225 1.077257 0.000000 6 C 2.508340 2.767504 3.488611 1.509227 2.197215 7 H 2.642594 2.455696 3.713293 2.141500 3.075134 8 H 3.206462 3.526915 4.105931 2.128455 2.516402 9 C 3.570048 3.864952 4.447391 2.537043 2.867303 10 H 4.490304 4.658688 5.429248 3.458035 3.805035 11 H 3.892113 4.434645 4.595975 2.715256 2.612822 12 C 3.699969 3.808743 4.495108 3.096839 3.564591 13 H 3.191736 3.392448 3.807643 2.840582 3.255344 14 C 4.822471 4.724946 5.639773 4.338815 4.872752 15 H 5.541610 5.405240 6.441097 4.933351 5.468162 16 H 5.277386 5.096780 5.993837 5.007401 5.558715 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 H 1.086706 1.754490 0.000000 9 C 1.553288 2.166376 2.159249 0.000000 10 H 2.168604 2.534188 2.418788 1.084353 0.000000 11 H 2.161947 3.050422 2.515286 1.087167 1.751615 12 C 2.534994 2.728771 3.452592 1.508423 2.134551 13 H 2.835612 3.080139 3.851009 2.197681 3.070880 14 C 3.588003 3.511106 4.431571 2.501830 2.621746 15 H 3.901686 3.767961 4.556642 2.760256 2.430534 16 H 4.459327 4.297919 5.382601 3.483453 3.693225 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 H 2.557128 1.075072 0.000000 14 C 3.187064 1.316301 2.073599 0.000000 15 H 3.485488 2.094185 3.043394 1.074801 0.000000 16 H 4.097029 2.091235 2.417819 1.073485 1.824451 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 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -3.142842 0.061503 0.665364 16 1 0 -2.954723 -1.671073 0.125537 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080008 1.9301783 1.6595838 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-2 013|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2. 275855,-0.969784,0.132812|H,2.043101,-1.402654,1.088279|H,3.007666,-1. 485971,-0.45905|C,1.697132,0.135602,-0.287059|H,1.955961,0.539906,-1.2 51439|C,0.659636,0.916354,0.482222|H,0.515199,0.482623,1.464693|H,1.00 9946,1.936311,0.616016|C,-0.702767,0.958082,-0.262641|H,-1.362661,1.65 9562,0.235643|H,-0.535784,1.325797,-1.272014|C,-1.352514,-0.402137,-0. 317171|H,-0.772748,-1.174266,-0.789895|C,-2.537861,-0.683407,0.181314| H,-3.142842,0.061503,0.665364|H,-2.954723,-1.671073,0.125537||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.704e-009|RMSF=7.042e -006|Dipole=0.0624929,0.116757,-0.0202269|Quadrupole=-0.8531191,1.0895 27,-0.2364079,-0.6613681,-1.563204,-0.1220622|PG=C01 [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 11:39:26 2013.