Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1644. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\ANTI ATTEMPT 2OPT2DFTopt2.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 2.97498 -0.22216 -0.14841 H 2.99092 -1.30891 -0.1531 H 3.90242 0.27556 -0.41365 C 1.87583 0.45767 0.17222 H 1.8927 1.54729 0.16593 C 0.548 -0.1696 0.52916 H 0.657 -1.25864 0.60262 H 0.20561 0.19992 1.5048 C -0.548 0.1696 -0.52916 H -0.657 1.25864 -0.60262 H -0.20561 -0.19992 -1.5048 C -1.87583 -0.45767 -0.17222 H -1.8927 -1.54729 -0.16593 C -2.97498 0.22216 0.14841 H -2.99092 1.30891 0.1531 H -3.90242 -0.27556 0.41365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.3316 estimate D2E/DX2 ! ! R4 R(4,5) 1.0898 estimate D2E/DX2 ! ! R5 R(4,6) 1.5113 estimate D2E/DX2 ! ! R6 R(6,7) 1.0969 estimate D2E/DX2 ! ! R7 R(6,8) 1.098 estimate D2E/DX2 ! ! R8 R(6,9) 1.5609 estimate D2E/DX2 ! ! R9 R(9,10) 1.0969 estimate D2E/DX2 ! ! R10 R(9,11) 1.098 estimate D2E/DX2 ! ! R11 R(9,12) 1.5113 estimate D2E/DX2 ! ! R12 R(12,13) 1.0898 estimate D2E/DX2 ! ! R13 R(12,14) 1.3316 estimate D2E/DX2 ! ! R14 R(14,15) 1.0869 estimate D2E/DX2 ! ! R15 R(14,16) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.4169 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.5758 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.0065 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7555 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.765 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.4654 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.912 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.1302 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.5057 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7932 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.325 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.0821 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.325 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.0821 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.5057 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7932 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.912 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.1302 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.4654 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.765 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7555 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.5758 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.0065 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4169 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9184 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.3442 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.3964 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.9706 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7942 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.4099 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6074 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.5768 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.9611 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.0216 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2579 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.8168 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.9253 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2579 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.9253 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.8168 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.0216 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6074 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.5768 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7942 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.9611 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.4099 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.3442 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -178.9706 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9184 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.3964 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086874 0.000000 3 H 1.085453 1.846414 0.000000 4 C 1.331586 2.114254 2.117422 0.000000 5 H 2.097874 3.076637 2.447886 1.089762 0.000000 6 C 2.520341 2.780536 3.512715 1.511289 2.210846 7 H 2.647902 2.453739 3.730858 2.148605 3.096911 8 H 3.252796 3.575352 4.165637 2.152169 2.540522 9 C 3.565090 3.853749 4.453179 2.539657 2.887595 10 H 3.948468 4.483495 4.668026 2.767155 2.678616 11 H 3.457814 3.643460 4.276987 2.752672 3.201090 12 C 4.856582 4.940670 5.829582 3.877033 4.282055 13 H 5.044861 4.889456 6.080094 4.282055 4.900588 14 C 5.973914 6.166614 6.900538 4.856582 5.044861 15 H 6.166614 6.536757 6.993365 4.940670 4.889456 16 H 6.900538 6.993365 7.867885 5.829582 6.080094 6 7 8 9 10 6 C 0.000000 7 H 1.096946 0.000000 8 H 1.098017 1.773431 0.000000 9 C 1.560872 2.184681 2.169300 0.000000 10 H 2.184681 3.084789 2.511224 1.096946 0.000000 11 H 2.169300 2.511224 3.063770 1.098017 1.773431 12 C 2.539657 2.767155 2.752672 1.511289 2.148605 13 H 2.887595 2.678616 3.201090 2.210846 3.096911 14 C 3.565090 3.948468 3.457814 2.520341 2.647902 15 H 3.853749 4.483495 3.643460 2.780536 2.453739 16 H 4.453179 4.668026 4.276987 3.512715 3.730858 11 12 13 14 15 11 H 0.000000 12 C 2.152169 0.000000 13 H 2.540522 1.089762 0.000000 14 C 3.252796 1.331586 2.097874 0.000000 15 H 3.575352 2.114254 3.076637 1.086874 0.000000 16 H 4.165637 2.117422 2.447886 1.085453 1.846414 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6477421 1.3488872 1.3313144 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6044321771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.77D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336337524 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.12425 -10.12413 -10.12311 -10.12232 -10.11181 Alpha occ. eigenvalues -- -10.11181 -0.81140 -0.77298 -0.71316 -0.63273 Alpha occ. eigenvalues -- -0.55662 -0.54822 -0.48022 -0.46320 -0.44478 Alpha occ. eigenvalues -- -0.40559 -0.40376 -0.38266 -0.35187 -0.33893 Alpha occ. eigenvalues -- -0.32917 -0.26349 -0.24856 Alpha virt. eigenvalues -- 0.02149 0.03298 0.13138 0.13208 0.14952 Alpha virt. eigenvalues -- 0.16353 0.17453 0.18145 0.20750 0.20850 Alpha virt. eigenvalues -- 0.21092 0.22306 0.25626 0.33061 0.33765 Alpha virt. eigenvalues -- 0.41543 0.41868 0.64701 0.67398 0.69841 Alpha virt. eigenvalues -- 0.71418 0.73597 0.73766 0.74283 0.76046 Alpha virt. eigenvalues -- 0.82394 0.83158 0.84567 0.84648 0.85961 Alpha virt. eigenvalues -- 0.89837 0.95546 0.97984 1.00861 1.02344 Alpha virt. eigenvalues -- 1.06574 1.06985 1.08391 1.08908 1.12565 Alpha virt. eigenvalues -- 1.12729 1.15257 1.35768 1.39542 1.44854 Alpha virt. eigenvalues -- 1.49419 1.54093 1.71151 1.88510 1.95081 Alpha virt. eigenvalues -- 2.24656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164999 0.382125 0.378379 0.567633 -0.045526 -0.073093 2 H 0.382125 0.518318 -0.030334 -0.050510 0.003547 -0.006068 3 H 0.378379 -0.030334 0.514134 -0.043680 -0.004592 0.003592 4 C 0.567633 -0.050510 -0.043680 5.139354 0.382980 0.301055 5 H -0.045526 0.003547 -0.004592 0.382980 0.527213 -0.048920 6 C -0.073093 -0.006068 0.003592 0.301055 -0.048920 5.415522 7 H -0.002100 0.004885 0.000030 -0.044332 0.003236 0.370347 8 H 0.001531 0.000077 -0.000088 -0.040422 -0.001240 0.362215 9 C 0.000503 0.000094 -0.000078 -0.067769 -0.000471 0.249140 10 H 0.000072 0.000010 0.000001 -0.000438 0.002744 -0.042028 11 H 0.001357 0.000071 -0.000020 0.000633 0.000024 -0.046547 12 C -0.000049 -0.000003 0.000001 0.004013 -0.000014 -0.067769 13 H 0.000001 0.000000 0.000000 -0.000014 0.000001 -0.000471 14 C 0.000000 0.000000 0.000000 -0.000049 0.000001 0.000503 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000094 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C -0.002100 0.001531 0.000503 0.000072 0.001357 -0.000049 2 H 0.004885 0.000077 0.000094 0.000010 0.000071 -0.000003 3 H 0.000030 -0.000088 -0.000078 0.000001 -0.000020 0.000001 4 C -0.044332 -0.040422 -0.067769 -0.000438 0.000633 0.004013 5 H 0.003236 -0.001240 -0.000471 0.002744 0.000024 -0.000014 6 C 0.370347 0.362215 0.249140 -0.042028 -0.046547 -0.067769 7 H 0.541102 -0.027296 -0.042028 0.003518 -0.002343 -0.000438 8 H -0.027296 0.540262 -0.046547 -0.002343 0.004064 0.000633 9 C -0.042028 -0.046547 5.415522 0.370347 0.362215 0.301055 10 H 0.003518 -0.002343 0.370347 0.541102 -0.027296 -0.044332 11 H -0.002343 0.004064 0.362215 -0.027296 0.540262 -0.040422 12 C -0.000438 0.000633 0.301055 -0.044332 -0.040422 5.139354 13 H 0.002744 0.000024 -0.048920 0.003236 -0.001240 0.382980 14 C 0.000072 0.001357 -0.073093 -0.002100 0.001531 0.567633 15 H 0.000010 0.000071 -0.006068 0.004885 0.000077 -0.050510 16 H 0.000001 -0.000020 0.003592 0.000030 -0.000088 -0.043680 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000014 -0.000049 -0.000003 0.000001 5 H 0.000001 0.000001 0.000000 0.000000 6 C -0.000471 0.000503 0.000094 -0.000078 7 H 0.002744 0.000072 0.000010 0.000001 8 H 0.000024 0.001357 0.000071 -0.000020 9 C -0.048920 -0.073093 -0.006068 0.003592 10 H 0.003236 -0.002100 0.004885 0.000030 11 H -0.001240 0.001531 0.000077 -0.000088 12 C 0.382980 0.567633 -0.050510 -0.043680 13 H 0.527213 -0.045526 0.003547 -0.004592 14 C -0.045526 5.164999 0.382125 0.378379 15 H 0.003547 0.382125 0.518318 -0.030334 16 H -0.004592 0.378379 -0.030334 0.514134 Mulliken charges: 1 1 C -0.375830 2 H 0.177788 3 H 0.182655 4 C -0.148453 5 H 0.181017 6 C -0.417495 7 H 0.192594 8 H 0.207723 9 C -0.417495 10 H 0.192594 11 H 0.207723 12 C -0.148453 13 H 0.181017 14 C -0.375830 15 H 0.177788 16 H 0.182655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015387 4 C 0.032564 6 C -0.017178 9 C -0.017178 12 C 0.032564 14 C -0.015387 Electronic spatial extent (au): = 918.5397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2298 YY= -35.7562 ZZ= -41.1741 XY= 0.0126 XZ= -1.5216 YZ= 0.2046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1569 YY= 2.6305 ZZ= -2.7874 XY= 0.0126 XZ= -1.5216 YZ= 0.2046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1016.0849 YYYY= -95.2787 ZZZZ= -86.3714 XXXY= 5.5928 XXXZ= -33.9059 YYYX= -1.3968 YYYZ= -0.0168 ZZZX= -0.6373 ZZZY= 1.1510 XXYY= -183.5442 XXZZ= -215.6659 YYZZ= -33.3314 XXYZ= -1.3601 YYXZ= -0.4483 ZZXY= 0.0484 N-N= 2.116044321771D+02 E-N=-9.623119851934D+02 KE= 2.311840203525D+02 Symmetry AG KE= 1.171293046791D+02 Symmetry AU KE= 1.140547156735D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000328284 -0.000054515 -0.000071489 2 1 -0.000081167 0.000049154 0.000020400 3 1 -0.000100294 -0.000000888 0.000013372 4 6 -0.000354283 -0.000082737 0.000173640 5 1 0.000052993 -0.000049887 -0.000024542 6 6 0.000507834 0.000169303 -0.000028849 7 1 -0.000016080 0.000042000 0.000002874 8 1 -0.000072222 -0.000057820 0.000003913 9 6 -0.000507834 -0.000169303 0.000028849 10 1 0.000016080 -0.000042000 -0.000002874 11 1 0.000072222 0.000057820 -0.000003913 12 6 0.000354283 0.000082737 -0.000173640 13 1 -0.000052993 0.000049887 0.000024542 14 6 -0.000328284 0.000054515 0.000071489 15 1 0.000081167 -0.000049154 -0.000020400 16 1 0.000100294 0.000000888 -0.000013372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507834 RMS 0.000158367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229697 RMS 0.000069159 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 0.00617 0.00617 0.01613 0.01613 Eigenvalues --- 0.02994 0.02994 0.02994 0.02994 0.04186 Eigenvalues --- 0.04186 0.05451 0.05451 0.09093 0.09093 Eigenvalues --- 0.12684 0.12684 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22001 0.22001 0.26747 0.31221 0.31221 Eigenvalues --- 0.33902 0.33902 0.34022 0.34022 0.34840 Eigenvalues --- 0.34840 0.35176 0.35176 0.35343 0.35343 Eigenvalues --- 0.59133 0.59133 RFO step: Lambda=-1.61098797D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047130 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.19D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 -0.00005 0.00000 -0.00014 -0.00014 2.05375 R2 2.05121 -0.00009 0.00000 -0.00025 -0.00025 2.05096 R3 2.51633 0.00014 0.00000 0.00023 0.00023 2.51656 R4 2.05935 -0.00005 0.00000 -0.00014 -0.00014 2.05921 R5 2.85592 -0.00021 0.00000 -0.00069 -0.00069 2.85524 R6 2.07293 -0.00004 0.00000 -0.00013 -0.00013 2.07280 R7 2.07495 0.00001 0.00000 0.00002 0.00002 2.07497 R8 2.94962 0.00023 0.00000 0.00086 0.00086 2.95048 R9 2.07293 -0.00004 0.00000 -0.00013 -0.00013 2.07280 R10 2.07495 0.00001 0.00000 0.00002 0.00002 2.07497 R11 2.85592 -0.00021 0.00000 -0.00069 -0.00069 2.85524 R12 2.05935 -0.00005 0.00000 -0.00014 -0.00014 2.05921 R13 2.51633 0.00014 0.00000 0.00023 0.00023 2.51656 R14 2.05389 -0.00005 0.00000 -0.00014 -0.00014 2.05375 R15 2.05121 -0.00009 0.00000 -0.00025 -0.00025 2.05096 A1 2.03186 0.00009 0.00000 0.00054 0.00054 2.03240 A2 2.12190 -0.00008 0.00000 -0.00052 -0.00052 2.12138 A3 2.12942 0.00000 0.00000 -0.00002 -0.00002 2.12940 A4 2.09013 -0.00008 0.00000 -0.00046 -0.00046 2.08967 A5 2.17756 0.00003 0.00000 0.00011 0.00011 2.17767 A6 2.01525 0.00005 0.00000 0.00032 0.00032 2.01558 A7 1.91833 -0.00005 0.00000 -0.00024 -0.00024 1.91809 A8 1.92213 0.00003 0.00000 0.00067 0.00067 1.92281 A9 1.94614 0.00012 0.00000 0.00068 0.00068 1.94682 A10 1.88135 0.00000 0.00000 -0.00043 -0.00043 1.88091 A11 1.90808 -0.00003 0.00000 -0.00031 -0.00031 1.90777 A12 1.88639 -0.00008 0.00000 -0.00041 -0.00041 1.88598 A13 1.90808 -0.00003 0.00000 -0.00031 -0.00031 1.90777 A14 1.88639 -0.00008 0.00000 -0.00041 -0.00041 1.88598 A15 1.94614 0.00012 0.00000 0.00068 0.00068 1.94682 A16 1.88135 0.00000 0.00000 -0.00043 -0.00043 1.88091 A17 1.91833 -0.00005 0.00000 -0.00024 -0.00024 1.91809 A18 1.92213 0.00003 0.00000 0.00067 0.00067 1.92281 A19 2.01525 0.00005 0.00000 0.00032 0.00032 2.01558 A20 2.17756 0.00003 0.00000 0.00011 0.00011 2.17767 A21 2.09013 -0.00008 0.00000 -0.00046 -0.00046 2.08967 A22 2.12190 -0.00008 0.00000 -0.00052 -0.00052 2.12138 A23 2.12942 0.00000 0.00000 -0.00002 -0.00002 2.12940 A24 2.03186 0.00009 0.00000 0.00054 0.00054 2.03240 D1 -3.14017 0.00001 0.00000 0.00058 0.00058 -3.13959 D2 -0.02346 0.00000 0.00000 -0.00041 -0.00041 -0.02387 D3 0.00692 -0.00001 0.00000 -0.00012 -0.00012 0.00679 D4 3.12363 -0.00003 0.00000 -0.00112 -0.00112 3.12251 D5 0.11858 0.00001 0.00000 0.00008 0.00008 0.11867 D6 2.18882 0.00000 0.00000 -0.00018 -0.00018 2.18863 D7 -2.00028 0.00000 0.00000 0.00019 0.00019 -2.00008 D8 -3.04694 -0.00001 0.00000 -0.00088 -0.00088 -3.04782 D9 -0.97671 -0.00001 0.00000 -0.00115 -0.00115 -0.97785 D10 1.11739 -0.00001 0.00000 -0.00077 -0.00077 1.11662 D11 -1.01679 0.00000 0.00000 -0.00007 -0.00007 -1.01686 D12 1.02655 -0.00006 0.00000 -0.00099 -0.00099 1.02556 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09825 -0.00006 0.00000 -0.00092 -0.00092 -1.09917 D16 1.01679 0.00000 0.00000 0.00007 0.00007 1.01686 D17 1.09825 0.00006 0.00000 0.00092 0.00092 1.09917 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02655 0.00006 0.00000 0.00099 0.00099 -1.02556 D20 -1.11739 0.00001 0.00000 0.00077 0.00077 -1.11662 D21 2.00028 0.00000 0.00000 -0.00019 -0.00019 2.00008 D22 3.04694 0.00001 0.00000 0.00088 0.00088 3.04782 D23 -0.11858 -0.00001 0.00000 -0.00008 -0.00008 -0.11867 D24 0.97671 0.00001 0.00000 0.00115 0.00115 0.97785 D25 -2.18882 0.00000 0.00000 0.00018 0.00018 -2.18863 D26 0.02346 0.00000 0.00000 0.00041 0.00041 0.02387 D27 -3.12363 0.00003 0.00000 0.00112 0.00112 -3.12251 D28 3.14017 -0.00001 0.00000 -0.00058 -0.00058 3.13959 D29 -0.00692 0.00001 0.00000 0.00012 0.00012 -0.00679 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-8.054644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0855 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3316 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0898 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5113 -DE/DX = -0.0002 ! ! R6 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5609 -DE/DX = 0.0002 ! ! R9 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5113 -DE/DX = -0.0002 ! ! R12 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0869 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0855 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.4169 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.5758 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 122.0065 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7555 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 124.765 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.4654 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.912 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.1302 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5057 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 107.7932 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.325 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0821 -DE/DX = -0.0001 ! ! A13 A(6,9,10) 109.325 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0821 -DE/DX = -0.0001 ! ! A15 A(6,9,12) 111.5057 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 107.7932 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.912 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.1302 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.4654 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.765 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7555 -DE/DX = -0.0001 ! ! A22 A(12,14,15) 121.5758 -DE/DX = -0.0001 ! ! A23 A(12,14,16) 122.0065 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4169 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -179.9184 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.3442 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3964 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9706 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7942 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.4099 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6074 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.5768 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.9611 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.0216 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2579 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.8168 -DE/DX = -0.0001 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.9253 -DE/DX = -0.0001 ! ! D16 D(7,6,9,12) 58.2579 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.9253 -DE/DX = 0.0001 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.8168 -DE/DX = 0.0001 ! ! D20 D(6,9,12,13) -64.0216 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6074 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.5768 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7942 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.9611 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.4099 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.3442 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.9706 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9184 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086874 0.000000 3 H 1.085453 1.846414 0.000000 4 C 1.331586 2.114254 2.117422 0.000000 5 H 2.097874 3.076637 2.447886 1.089762 0.000000 6 C 2.520341 2.780536 3.512715 1.511289 2.210846 7 H 2.647902 2.453739 3.730858 2.148605 3.096911 8 H 3.252796 3.575352 4.165637 2.152169 2.540522 9 C 3.565090 3.853749 4.453179 2.539657 2.887595 10 H 3.948468 4.483495 4.668026 2.767155 2.678616 11 H 3.457814 3.643460 4.276987 2.752672 3.201090 12 C 4.856582 4.940670 5.829582 3.877033 4.282055 13 H 5.044861 4.889456 6.080094 4.282055 4.900588 14 C 5.973914 6.166614 6.900538 4.856582 5.044861 15 H 6.166614 6.536757 6.993365 4.940670 4.889456 16 H 6.900538 6.993365 7.867885 5.829582 6.080094 6 7 8 9 10 6 C 0.000000 7 H 1.096946 0.000000 8 H 1.098017 1.773431 0.000000 9 C 1.560872 2.184681 2.169300 0.000000 10 H 2.184681 3.084789 2.511224 1.096946 0.000000 11 H 2.169300 2.511224 3.063770 1.098017 1.773431 12 C 2.539657 2.767155 2.752672 1.511289 2.148605 13 H 2.887595 2.678616 3.201090 2.210846 3.096911 14 C 3.565090 3.948468 3.457814 2.520341 2.647902 15 H 3.853749 4.483495 3.643460 2.780536 2.453739 16 H 4.453179 4.668026 4.276987 3.512715 3.730858 11 12 13 14 15 11 H 0.000000 12 C 2.152169 0.000000 13 H 2.540522 1.089762 0.000000 14 C 3.252796 1.331586 2.097874 0.000000 15 H 3.575352 2.114254 3.076637 1.086874 0.000000 16 H 4.165637 2.117422 2.447886 1.085453 1.846414 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974984 -0.222158 -0.148414 2 1 0 2.990924 -1.308905 -0.153102 3 1 0 3.902418 0.275564 -0.413646 4 6 0 1.875826 0.457672 0.172217 5 1 0 1.892701 1.547285 0.165930 6 6 0 0.548001 -0.169597 0.529162 7 1 0 0.657003 -1.258639 0.602624 8 1 0 0.205613 0.199915 1.504802 9 6 0 -0.548001 0.169597 -0.529162 10 1 0 -0.657003 1.258639 -0.602624 11 1 0 -0.205613 -0.199915 -1.504802 12 6 0 -1.875826 -0.457672 -0.172217 13 1 0 -1.892701 -1.547285 -0.165930 14 6 0 -2.974984 0.222158 0.148414 15 1 0 -2.990924 1.308905 0.153102 16 1 0 -3.902418 -0.275564 0.413646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6477421 1.3488872 1.3313144 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|3-21G|C6H10|AS11511|02-De c-2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0, 1|C,2.974984,-0.222158,-0.148414|H,2.990924,-1.308905,-0.153102|H,3.90 2418,0.275564,-0.413646|C,1.875826,0.457672,0.172217|H,1.892701,1.5472 85,0.16593|C,0.548001,-0.169597,0.529162|H,0.657003,-1.258639,0.602624 |H,0.205613,0.199915,1.504802|C,-0.548001,0.169597,-0.529162|H,-0.6570 03,1.258639,-0.602624|H,-0.205613,-0.199915,-1.504802|C,-1.875826,-0.4 57672,-0.172217|H,-1.892701,-1.547285,-0.16593|C,-2.974984,0.222158,0. 148414|H,-2.990924,1.308905,0.153102|H,-3.902418,-0.275564,0.413646||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-233.3363375|RMSD=5.762e-009|RMS F=1.584e-004|Dipole=0.,0.,0.|Quadrupole=0.1166612,1.9557056,-2.0723668 ,0.0093808,-1.1312991,0.1521052|PG=CI [X(C6H10)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:03:48 2013.